From: Adam Liwo Date: Sun, 26 Oct 2014 20:01:04 +0000 (-0400) Subject: Commit new changes 10/26/14 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=5e2358117d5efe154a9c192de01e50c1f84f6a43 Commit new changes 10/26/14 --- diff --git a/PARAM/sccor_am1_pawel.dat b/PARAM/sccor_am1_pawel.dat index 0f994b6..905b24d 100644 --- a/PARAM/sccor_am1_pawel.dat +++ b/PARAM/sccor_am1_pawel.dat @@ -1,8402 +1,6002 @@ -20 *** Parameters derived by pdb statistical analysis by Shelly Rackovsky *** -1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -6 0 *********** SCCC-cys-cys - 1 5.45931E-02 -1.10282E-01 - 2 4.82158E-01 -2.25706E-01 - 3 -3.67560E-02 -2.97931E-01 - 4 -2.49045E-01 9.67159E-02 - 5 1.34632E-01 -1.09511E-01 - 6 -1.68916E-01 -2.57077E-01 -6 0 *********** SCCC-cys-met - 1 6.40963E-03 -8.09148E-02 - 2 2.48432E-01 -1.35278E-01 - 3 -7.67158E-02 -2.09906E-01 - 4 -2.03279E-01 1.80072E-01 - 5 1.17018E-01 -7.28347E-02 - 6 -1.16434E-01 -2.55404E-01 -6 0 *********** SCCC-cys-phe - 1 2.46957E-03 -6.90023E-02 - 2 2.82778E-01 -1.40088E-01 - 3 -5.93369E-02 -2.06898E-01 - 4 -2.07033E-01 1.72839E-01 - 5 1.29682E-01 -7.80802E-02 - 6 -1.24887E-01 -2.47229E-01 -6 0 *********** SCCC-cys-ile - 1 5.17851E-02 -1.17234E-01 - 2 1.68169E-01 -1.89794E-01 - 3 -9.59141E-02 -2.27578E-01 - 4 -1.93878E-01 1.62680E-01 - 5 7.40516E-02 -6.99551E-02 - 6 -1.00504E-01 -2.37842E-01 -6 0 *********** SCCC-cys-leu - 1 6.44195E-03 -7.49974E-02 - 2 1.99861E-01 -1.57652E-01 - 3 -7.86098E-02 -1.91358E-01 - 4 -2.05404E-01 2.00564E-01 - 5 1.23188E-01 -6.63393E-02 - 6 -1.08968E-01 -2.43074E-01 -6 0 *********** SCCC-cys-val - 1 3.93569E-02 -9.96239E-02 - 2 1.45329E-01 -1.74471E-01 - 3 -8.40500E-02 -2.07350E-01 - 4 -1.82728E-01 1.67441E-01 - 5 7.94596E-02 -7.25319E-02 - 6 -1.01735E-01 -2.34355E-01 -6 0 *********** SCCC-cys-trp - 1 1.11121E-02 -7.80568E-02 - 2 3.01485E-01 -1.43698E-01 - 3 -5.84868E-02 -2.18165E-01 - 4 -2.03775E-01 1.55923E-01 - 5 1.21116E-01 -8.21209E-02 - 6 -1.27457E-01 -2.46761E-01 -6 0 *********** SCCC-cys-tyr - 1 1.92918E-03 -6.91731E-02 - 2 2.81784E-01 -1.38897E-01 - 3 -5.98217E-02 -2.06231E-01 - 4 -2.06598E-01 1.73506E-01 - 5 1.29844E-01 -7.77232E-02 - 6 -1.24495E-01 -2.47822E-01 -6 0 *********** SCCC-cys-ala - 1 -3.55771E-02 -5.72553E-02 - 2 2.00780E-01 -5.32466E-02 - 3 -8.65932E-02 -1.79483E-01 - 4 -1.97823E-01 2.14875E-01 - 5 1.24288E-01 -6.63089E-02 - 6 -1.14348E-01 -2.83161E-01 -6 0 *********** SCCC-cys-gly - 1 -8.99719E-01 -3.06730E-01 - 2 5.19510E-01 2.67231E-01 - 3 -1.24890E-01 4.30351E-02 - 4 3.79635E-02 9.73085E-02 - 5 -9.52232E-02 2.26545E-02 - 6 -3.94545E-02 -1.71337E-01 -6 0 *********** SCCC-cys-thr - 1 2.31120E-02 -6.02100E-02 - 2 2.46281E-01 -1.62147E-01 - 3 -5.70137E-02 -2.11843E-01 - 4 -2.20818E-01 1.23064E-01 - 5 9.00645E-02 -6.72328E-02 - 6 -1.20063E-01 -2.02380E-01 -6 0 *********** SCCC-cys-ser - 1 1.98782E-01 -1.89672E-01 - 2 4.88464E-01 -4.97095E-01 - 3 -4.16198E-02 -3.79945E-01 - 4 -3.24676E-01 2.52388E-02 - 5 8.39623E-02 -1.36651E-01 - 6 -2.00125E-01 -1.86076E-01 -6 0 *********** SCCC-cys-gln - 1 1.64904E-02 -8.99450E-02 - 2 3.60622E-01 -1.39490E-01 - 3 -5.96330E-02 -2.47606E-01 - 4 -2.11874E-01 1.40631E-01 - 5 1.18551E-01 -9.01857E-02 - 6 -1.37465E-01 -2.63109E-01 -6 0 *********** SCCC-cys-asn - 1 -1.43719E-02 -9.83107E-02 - 2 6.38476E-01 -3.38175E-02 - 3 -1.01279E-02 -3.39412E-01 - 4 -2.25531E-01 1.02705E-01 - 5 1.60814E-01 -1.35305E-01 - 6 -1.88797E-01 -3.61858E-01 -6 0 *********** SCCC-cys-glu - 1 4.31092E-02 -9.64928E-02 - 2 3.60906E-01 -1.94302E-01 - 3 -5.09037E-02 -2.55149E-01 - 4 -2.18269E-01 1.27379E-01 - 5 1.15615E-01 -9.38484E-02 - 6 -1.39056E-01 -2.47579E-01 -6 0 *********** SCCC-cys-asp - 1 -2.30799E-02 -7.27225E-02 - 2 4.92423E-01 -9.86162E-02 - 3 -3.52881E-02 -2.59979E-01 - 4 -2.35300E-01 1.57689E-01 - 5 1.83470E-01 -9.35041E-02 - 6 -1.58576E-01 -2.98743E-01 -6 0 *********** SCCC-cys-his - 1 6.84440E-02 -1.23694E-01 - 2 5.52244E-01 -2.04733E-01 - 3 -2.98255E-02 -3.41767E-01 - 4 -2.53115E-01 7.43386E-02 - 5 1.24230E-01 -1.23824E-01 - 6 -1.78848E-01 -2.80315E-01 -6 0 *********** SCCC-cys-arg - 1 -2.44467E-03 -7.29119E-02 - 2 2.13443E-01 -1.14090E-01 - 3 -7.85595E-02 -1.92981E-01 - 4 -1.92943E-01 1.95561E-01 - 5 1.20217E-01 -6.61456E-02 - 6 -1.06840E-01 -2.58793E-01 -6 0 *********** SCCC-cys-lys - 1 -1.27507E-02 -6.55858E-02 - 2 2.10507E-01 -8.05734E-02 - 3 -7.88342E-02 -1.92996E-01 - 4 -1.90763E-01 1.92004E-01 - 5 1.12415E-01 -6.95885E-02 - 6 -1.11073E-01 -2.64765E-01 -6 0 *********** SCCC-cys-pro - 1 -3.54862E+01 8.90582E+00 - 2 2.80923E+01 -1.54585E+01 - 3 -1.81830E+01 1.86800E+01 - 4 8.71081E+00 -1.55236E+01 - 5 -2.42838E+00 8.99693E+00 - 6 -5.91881E-02 3.38803E+01 -6 0 *********** SCCC-met-cys - 1 -3.01780E-01 5.36752E-01 - 2 4.12826E-01 3.13283E-01 - 3 1.63130E-01 -6.23383E-01 - 4 -3.56692E-01 4.90048E-01 - 5 4.81576E-01 -3.05150E-01 - 6 -3.19432E-01 -9.00480E-01 -6 0 *********** SCCC-met-met - 1 -2.05458E-01 5.08672E-01 - 2 1.77517E-01 3.38951E-01 - 3 1.81966E-03 -5.39532E-01 - 4 -3.35948E-01 4.16529E-01 - 5 3.30316E-01 -2.26759E-01 - 6 -2.90481E-01 -7.78197E-01 -6 0 *********** SCCC-met-phe - 1 -2.95017E-01 5.24049E-01 - 2 2.13559E-01 3.43243E-01 - 3 2.95122E-02 -5.69379E-01 - 4 -3.72998E-01 4.63311E-01 - 5 3.78469E-01 -2.58749E-01 - 6 -3.12538E-01 -8.34500E-01 -6 0 *********** SCCC-met-ile - 1 -2.97778E-02 4.82312E-01 - 2 1.24540E-01 3.16384E-01 - 3 -1.63750E-02 -5.33428E-01 - 4 -2.90218E-01 3.65926E-01 - 5 2.85073E-01 -2.01339E-01 - 6 -2.67080E-01 -7.12581E-01 -6 0 *********** SCCC-met-leu - 1 -2.45210E-01 5.28864E-01 - 2 1.27561E-01 3.21685E-01 - 3 -8.73769E-03 -5.69825E-01 - 4 -3.61352E-01 4.42058E-01 - 5 3.37631E-01 -2.37909E-01 - 6 -3.03101E-01 -7.91291E-01 -6 0 *********** SCCC-met-val - 1 -8.17187E-02 4.93353E-01 - 2 9.36645E-02 3.25929E-01 - 3 -3.03968E-02 -5.33621E-01 - 4 -3.07898E-01 3.87350E-01 - 5 2.97244E-01 -2.07227E-01 - 6 -2.73594E-01 -7.28796E-01 -6 0 *********** SCCC-met-trp - 1 -2.38615E-01 5.01395E-01 - 2 2.43429E-01 3.47681E-01 - 3 3.49735E-02 -5.49332E-01 - 4 -3.47839E-01 4.39748E-01 - 5 3.72628E-01 -2.47904E-01 - 6 -3.00035E-01 -8.08803E-01 -6 0 *********** SCCC-met-tyr - 1 -2.92155E-01 5.21545E-01 - 2 2.14184E-01 3.44644E-01 - 3 2.76088E-02 -5.67233E-01 - 4 -3.72167E-01 4.61644E-01 - 5 3.77353E-01 -2.57476E-01 - 6 -3.12068E-01 -8.28761E-01 -6 0 *********** SCCC-met-ala - 1 -2.80922E-01 4.82109E-01 - 2 1.35929E-01 3.78662E-01 - 3 -5.17388E-02 -5.04868E-01 - 4 -3.55075E-01 4.16220E-01 - 5 3.16298E-01 -2.17961E-01 - 6 -2.90815E-01 -7.62101E-01 -6 0 *********** SCCC-met-gly - 1 -2.76509E-01 -9.21319E-01 - 2 5.06576E-01 2.65583E-01 - 3 3.06408E-02 -2.33690E-01 - 4 -1.36523E-02 1.21184E-01 - 5 6.50258E-02 -6.27890E-02 - 6 -3.87783E-02 -4.94003E-01 -6 0 *********** SCCC-met-thr - 1 -3.26799E-01 5.28057E-01 - 2 1.64509E-01 3.25958E-01 - 3 5.00554E-02 -6.05141E-01 - 4 -3.81937E-01 4.72134E-01 - 5 3.75722E-01 -2.85411E-01 - 6 -3.14617E-01 -8.86460E-01 -6 0 *********** SCCC-met-ser - 1 -2.67091E-01 5.64875E-01 - 2 4.50976E-01 2.03132E-01 - 3 2.84953E-01 -8.24005E-01 - 4 -4.14014E-01 5.83641E-01 - 5 5.56754E-01 -4.19675E-01 - 6 -3.52117E-01 -1.12998E+00 -6 0 *********** SCCC-met-gln - 1 -2.05798E-01 5.05993E-01 - 2 2.89515E-01 3.45515E-01 - 3 6.17780E-02 -5.37561E-01 - 4 -3.17029E-01 4.20197E-01 - 5 3.72094E-01 -2.39211E-01 - 6 -2.86645E-01 -7.89640E-01 -6 0 *********** SCCC-met-asn - 1 -4.62900E-01 5.09093E-01 - 2 5.68065E-01 4.23279E-01 - 3 1.82972E-01 -5.40787E-01 - 4 -3.46702E-01 5.07400E-01 - 5 5.59241E-01 -2.91757E-01 - 6 -3.22591E-01 -9.07169E-01 -6 0 *********** SCCC-met-glu - 1 -2.08419E-01 5.30320E-01 - 2 2.87787E-01 3.15021E-01 - 3 9.06310E-02 -5.74778E-01 - 4 -3.28203E-01 4.41985E-01 - 5 3.92925E-01 -2.58649E-01 - 6 -2.94719E-01 -8.24200E-01 -6 0 *********** SCCC-met-asp - 1 -5.59083E-01 5.17660E-01 - 2 4.44708E-01 4.08082E-01 - 3 1.30859E-01 -6.69641E-01 - 4 -4.58187E-01 5.82180E-01 - 5 5.62139E-01 -3.50621E-01 - 6 -3.84406E-01 -1.07305E+00 -6 0 *********** SCCC-met-his - 1 -2.64054E-01 5.70729E-01 - 2 4.48676E-01 2.99134E-01 - 3 2.10458E-01 -5.78350E-01 - 4 -3.05617E-01 4.65948E-01 - 5 4.70184E-01 -2.86594E-01 - 6 -2.85875E-01 -8.38436E-01 -6 0 *********** SCCC-met-arg - 1 -2.14506E-01 5.08442E-01 - 2 1.44051E-01 3.49230E-01 - 3 -1.81400E-02 -5.28486E-01 - 4 -3.38072E-01 4.17722E-01 - 5 3.21811E-01 -2.19762E-01 - 6 -2.88684E-01 -7.61195E-01 -6 0 *********** SCCC-met-lys - 1 -2.26564E-01 5.06338E-01 - 2 1.32927E-01 3.67585E-01 - 3 -2.97057E-02 -5.08657E-01 - 4 -3.36240E-01 4.11839E-01 - 5 3.09527E-01 -2.13695E-01 - 6 -2.84749E-01 -7.50768E-01 -6 0 *********** SCCC-met-pro - 1 -3.06216E+01 6.99962E+00 - 2 2.52794E+01 -1.31802E+01 - 3 -1.58023E+01 1.61761E+01 - 4 7.90152E+00 -1.39296E+01 - 5 -1.72751E+00 8.17312E+00 - 6 -1.90027E-01 2.87699E+01 -6 0 *********** SCCC-phe-cys - 1 5.62736E-01 1.04786E+00 - 2 1.20811E-01 3.63352E-01 - 3 -3.34295E-02 -2.50754E-01 - 4 -2.69925E-01 2.50906E-01 - 5 1.41579E-01 -1.46389E-01 - 6 -1.77888E-01 -3.57024E-01 -6 0 *********** SCCC-phe-met - 1 4.26193E-01 8.81392E-01 - 2 -7.23208E-03 5.11026E-01 - 3 -2.08569E-01 -2.20018E-01 - 4 -3.38093E-01 2.68202E-01 - 5 1.43968E-01 -1.53454E-01 - 6 -1.92996E-01 -4.43327E-01 -6 0 *********** SCCC-phe-phe - 1 3.88862E-01 9.60538E-01 - 2 -4.23310E-02 4.67080E-01 - 3 -1.75250E-01 -2.36248E-01 - 4 -3.30159E-01 2.76872E-01 - 5 1.37983E-01 -1.50849E-01 - 6 -1.93462E-01 -4.33610E-01 -6 0 *********** SCCC-phe-ile - 1 5.72607E-01 7.68745E-01 - 2 4.88185E-02 5.80985E-01 - 3 -2.31055E-01 -2.24889E-01 - 4 -3.48304E-01 2.82660E-01 - 5 1.50752E-01 -1.62104E-01 - 6 -2.02885E-01 -5.00246E-01 -6 0 *********** SCCC-phe-leu - 1 3.91578E-01 9.45717E-01 - 2 -1.15507E-01 5.22986E-01 - 3 -2.51639E-01 -2.61998E-01 - 4 -3.46071E-01 2.61080E-01 - 5 1.65105E-01 -1.69832E-01 - 6 -1.88196E-01 -4.73010E-01 -6 0 *********** SCCC-phe-val - 1 5.03556E-01 7.96803E-01 - 2 -1.66325E-02 5.87650E-01 - 3 -2.49792E-01 -2.37551E-01 - 4 -3.53604E-01 2.82476E-01 - 5 1.63603E-01 -1.72472E-01 - 6 -2.01254E-01 -5.21849E-01 -6 0 *********** SCCC-phe-trp - 1 4.28126E-01 8.77309E-01 - 2 4.87514E-02 4.53685E-01 - 3 -1.37288E-01 -2.13143E-01 - 4 -3.20095E-01 2.88101E-01 - 5 1.32245E-01 -1.40251E-01 - 6 -1.98661E-01 -4.22537E-01 -6 0 *********** SCCC-phe-tyr - 1 3.88218E-01 9.51717E-01 - 2 -3.58923E-02 4.66211E-01 - 3 -1.72971E-01 -2.32225E-01 - 4 -3.30818E-01 2.79730E-01 - 5 1.36602E-01 -1.49473E-01 - 6 -1.94379E-01 -4.24751E-01 -6 0 *********** SCCC-phe-ala - 1 2.55458E-01 8.15015E-01 - 2 -4.51587E-02 4.79954E-01 - 3 -2.08805E-01 -2.03016E-01 - 4 -3.33866E-01 2.81987E-01 - 5 1.40177E-01 -1.41592E-01 - 6 -1.93078E-01 -4.39787E-01 -6 0 *********** SCCC-phe-gly - 1 -3.86494E-01 -1.48424E+00 - 2 3.24905E-01 -3.87422E-02 - 3 -1.29073E-01 -3.58128E-01 - 4 -1.08789E-01 1.40002E-01 - 5 8.16376E-02 -1.18575E-01 - 6 -1.10887E-01 -6.06428E-01 -6 0 *********** SCCC-phe-thr - 1 3.19424E-01 9.80432E-01 - 2 -1.64358E-01 4.20044E-01 - 3 -1.90102E-01 -3.55953E-01 - 4 -2.84628E-01 2.16596E-01 - 5 1.59156E-01 -1.61977E-01 - 6 -1.76591E-01 -4.39485E-01 -6 0 *********** SCCC-phe-ser - 1 8.90027E-01 1.22895E+00 - 2 9.14301E-02 3.29414E-01 - 3 5.02864E-02 -4.50696E-01 - 4 -1.65287E-01 2.31000E-01 - 5 2.17641E-01 -1.62464E-01 - 6 -1.74819E-01 -4.17520E-01 -6 0 *********** SCCC-phe-gln - 1 4.96136E-01 8.94718E-01 - 2 1.14712E-01 4.62575E-01 - 3 -1.22486E-01 -1.97607E-01 - 4 -3.06351E-01 2.64405E-01 - 5 1.32663E-01 -1.38198E-01 - 6 -1.90748E-01 -3.96121E-01 -6 0 *********** SCCC-phe-asn - 1 3.71138E-01 1.03914E+00 - 2 2.42518E-01 2.61000E-01 - 3 7.98518E-02 -1.58115E-01 - 4 -2.14977E-01 2.38309E-01 - 5 1.37618E-01 -1.15462E-01 - 6 -1.46034E-01 -2.43843E-01 -6 0 *********** SCCC-phe-glu - 1 5.52266E-01 9.69128E-01 - 2 7.38434E-02 4.69791E-01 - 3 -1.26632E-01 -2.34747E-01 - 4 -3.04414E-01 2.59399E-01 - 5 1.44178E-01 -1.50510E-01 - 6 -1.89383E-01 -4.13418E-01 -6 0 *********** SCCC-phe-asp - 1 3.22985E-01 1.15989E+00 - 2 -1.46185E-02 2.93775E-01 - 3 -4.01305E-02 -2.40166E-01 - 4 -2.90918E-01 2.58059E-01 - 5 1.11870E-01 -1.48253E-01 - 6 -1.63544E-01 -3.18868E-01 -6 0 *********** SCCC-phe-his - 1 6.55475E-01 1.14317E+00 - 2 1.69105E-01 4.08599E-01 - 3 -9.38497E-03 -2.41840E-01 - 4 -2.15868E-01 2.20551E-01 - 5 1.66436E-01 -1.33832E-01 - 6 -1.56176E-01 -3.18403E-01 -6 0 *********** SCCC-phe-arg - 1 3.90077E-01 8.75619E-01 - 2 -3.88447E-02 5.28799E-01 - 3 -2.24470E-01 -2.18291E-01 - 4 -3.38578E-01 2.73160E-01 - 5 1.50688E-01 -1.54281E-01 - 6 -1.91212E-01 -4.58614E-01 -6 0 *********** SCCC-phe-lys - 1 3.59006E-01 8.73322E-01 - 2 -4.47749E-02 5.43684E-01 - 3 -2.34643E-01 -2.07829E-01 - 4 -3.41267E-01 2.66591E-01 - 5 1.43842E-01 -1.53896E-01 - 6 -1.90224E-01 -4.42073E-01 -6 0 *********** SCCC-phe-pro - 1 -1.42086E+01 1.77362E+00 - 2 1.24527E+01 -6.76589E+00 - 3 -7.32196E+00 7.04425E+00 - 4 3.47537E+00 -6.70933E+00 - 5 -7.01907E-01 3.63147E+00 - 6 -2.79033E-01 1.33553E+01 -6 0 *********** SCCC-ile-cys - 1 -9.06482E-02 3.06526E-01 - 2 4.73714E-01 -4.32743E-01 - 3 -3.89692E-01 -1.97297E-01 - 4 3.68788E-01 1.85061E-02 - 5 -5.30473E-01 -5.35170E-02 - 6 1.98534E-01 3.15889E-02 -6 0 *********** SCCC-ile-met - 1 -4.70288E-02 2.77782E-01 - 2 2.56609E-01 -2.20614E-01 - 3 -3.71185E-01 -1.03354E-01 - 4 2.98581E-01 4.33961E-02 - 5 -3.85196E-01 -1.53739E-03 - 6 1.45764E-01 2.41653E-02 -6 0 *********** SCCC-ile-phe - 1 -6.95791E-02 3.09726E-01 - 2 2.70410E-01 -2.49908E-01 - 3 -3.55388E-01 -1.11042E-01 - 4 3.06779E-01 5.00167E-02 - 5 -3.99266E-01 -9.78447E-03 - 6 1.53915E-01 2.60592E-02 -6 0 *********** SCCC-ile-ile - 1 1.67046E-02 2.01920E-01 - 2 2.21628E-01 -2.00331E-01 - 3 -4.25387E-01 -1.19355E-01 - 4 2.95960E-01 2.49516E-02 - 5 -3.98268E-01 7.03663E-03 - 6 1.41153E-01 2.75675E-02 -6 0 *********** SCCC-ile-leu - 1 -4.69683E-02 2.95297E-01 - 2 1.89376E-01 -2.05614E-01 - 3 -3.69213E-01 -1.00382E-01 - 4 2.96749E-01 5.43458E-02 - 5 -3.74389E-01 4.98680E-03 - 6 1.40244E-01 3.35776E-02 -6 0 *********** SCCC-ile-val - 1 6.77440E-04 2.25469E-01 - 2 1.91904E-01 -1.74263E-01 - 3 -4.11560E-01 -1.05900E-01 - 4 2.95083E-01 2.91144E-02 - 5 -3.89410E-01 5.43783E-03 - 6 1.38324E-01 2.76631E-02 -6 0 *********** SCCC-ile-trp - 1 -6.34676E-02 2.86027E-01 - 2 3.12959E-01 -2.62544E-01 - 3 -3.69513E-01 -1.18723E-01 - 4 3.16352E-01 3.78559E-02 - 5 -4.16528E-01 -1.43969E-02 - 6 1.59867E-01 3.23977E-02 -6 0 *********** SCCC-ile-tyr - 1 -6.97422E-02 3.08402E-01 - 2 2.71268E-01 -2.48563E-01 - 3 -3.55867E-01 -1.10027E-01 - 4 3.07072E-01 4.98213E-02 - 5 -3.98853E-01 -9.64549E-03 - 6 1.54006E-01 1.82873E-02 -6 0 *********** SCCC-ile-ala - 1 -7.30355E-02 2.97628E-01 - 2 2.03818E-01 -1.40547E-01 - 3 -3.33907E-01 -5.53480E-02 - 4 2.59665E-01 5.62984E-02 - 5 -3.32511E-01 3.85827E-03 - 6 1.22431E-01 3.24782E-02 -6 0 *********** SCCC-ile-gly - 1 -7.77069E-01 -4.78662E-01 - 2 5.65410E-01 3.13515E-02 - 3 -6.66011E-02 -2.14325E-01 - 4 -5.93211E-03 5.93862E-02 - 5 4.84755E-02 -6.40522E-02 - 6 -5.03652E-02 -2.93044E-01 -6 0 *********** SCCC-ile-thr - 1 -4.62156E-02 3.09758E-01 - 2 2.10482E-01 -2.30955E-01 - 3 -3.43062E-01 -1.25088E-01 - 4 2.57377E-01 5.71369E-02 - 5 -3.92084E-01 -5.07925E-03 - 6 1.32803E-01 2.78824E-02 -6 0 *********** SCCC-ile-ser - 1 -9.35681E-02 2.47429E-01 - 2 5.61682E-01 -6.24156E-01 - 3 -5.73157E-01 -3.60078E-01 - 4 4.84501E-01 -3.23809E-02 - 5 -7.93399E-01 -8.93653E-02 - 6 2.45691E-01 1.19833E-02 -6 0 *********** SCCC-ile-gln - 1 -6.15355E-02 2.77919E-01 - 2 3.77561E-01 -2.95386E-01 - 3 -3.74191E-01 -1.33565E-01 - 4 3.24465E-01 2.58384E-02 - 5 -4.33676E-01 -2.08755E-02 - 6 1.65280E-01 4.94663E-02 -6 0 *********** SCCC-ile-asn - 1 -1.71793E-01 3.57789E-01 - 2 6.42507E-01 -4.15485E-01 - 3 -3.14277E-01 -1.44138E-01 - 4 3.65341E-01 7.27856E-03 - 5 -4.92921E-01 -7.13500E-02 - 6 2.00846E-01 5.69640E-02 -6 0 *********** SCCC-ile-glu - 1 -5.53419E-02 2.80598E-01 - 2 3.71533E-01 -3.30905E-01 - 3 -3.92671E-01 -1.61189E-01 - 4 3.42084E-01 2.36931E-02 - 5 -4.66633E-01 -2.51863E-02 - 6 1.73998E-01 2.59762E-02 -6 0 *********** SCCC-ile-asp - 1 -1.28191E-01 3.73836E-01 - 2 4.24434E-01 -3.79418E-01 - 3 -2.98778E-01 -1.32485E-01 - 4 3.11695E-01 5.45769E-02 - 5 -4.35127E-01 -4.66159E-02 - 6 1.77902E-01 4.77835E-02 -6 0 *********** SCCC-ile-his - 1 -1.01933E-01 3.07532E-01 - 2 5.62819E-01 -4.55388E-01 - 3 -3.94388E-01 -2.13715E-01 - 4 3.87996E-01 -5.04240E-05 - 5 -5.58396E-01 -6.36935E-02 - 6 2.04482E-01 4.23809E-02 -6 0 *********** SCCC-ile-arg - 1 -5.15008E-02 2.82264E-01 - 2 2.30327E-01 -1.84639E-01 - 3 -3.66201E-01 -8.80618E-02 - 4 2.94458E-01 4.57293E-02 - 5 -3.69877E-01 2.03339E-03 - 6 1.39599E-01 4.09605E-02 -6 0 *********** SCCC-ile-lys - 1 -5.65761E-02 2.86599E-01 - 2 2.27566E-01 -1.58025E-01 - 3 -3.53513E-01 -7.51403E-02 - 4 2.77978E-01 4.72638E-02 - 5 -3.55384E-01 2.91141E-03 - 6 1.31825E-01 3.52149E-02 -6 0 *********** SCCC-ile-pro - 1 -2.90830E+01 -5.25163E-01 - 2 1.73873E+01 6.84163E-02 - 3 2.13198E-01 1.12906E-01 - 4 -1.56796E+01 -1.79716E-01 - 5 2.77503E+01 1.06571E-01 - 6 -1.58066E+01 -5.23707E-02 -6 0 *********** SCCC-leu-cys - 1 1.82689E-01 6.61723E-01 - 2 1.45335E-01 -3.83929E-01 - 3 -1.63053E-01 -2.08538E-01 - 4 8.34856E-02 2.60962E-02 - 5 -2.53232E-01 -5.58680E-02 - 6 5.45046E-02 6.94273E-02 -6 0 *********** SCCC-leu-met - 1 1.49410E-01 5.75606E-01 - 2 6.91954E-02 -1.21745E-01 - 3 -3.04426E-01 -9.01305E-02 - 4 1.38974E-01 4.71152E-02 - 5 -2.34761E-01 -3.05869E-03 - 6 7.30624E-02 5.28832E-02 -6 0 *********** SCCC-leu-phe - 1 1.16985E-01 6.31897E-01 - 2 5.30040E-02 -1.73279E-01 - 3 -2.57166E-01 -1.00380E-01 - 4 1.27192E-01 6.73332E-02 - 5 -2.41746E-01 -1.42924E-02 - 6 7.40644E-02 4.74807E-02 -6 0 *********** SCCC-leu-ile - 1 2.51741E-01 4.87632E-01 - 2 5.93123E-02 -7.34831E-02 - 3 -3.75411E-01 -1.10380E-01 - 4 1.65097E-01 2.25079E-02 - 5 -2.57908E-01 6.03095E-03 - 6 8.19231E-02 3.48478E-02 -6 0 *********** SCCC-leu-leu - 1 1.33496E-01 6.13415E-01 - 2 -6.58440E-03 -1.12905E-01 - 3 -3.13647E-01 -8.65109E-02 - 4 1.46109E-01 6.86339E-02 - 5 -2.42828E-01 2.19112E-03 - 6 7.61703E-02 5.58780E-02 -6 0 *********** SCCC-leu-val - 1 2.17695E-01 5.17836E-01 - 2 2.72232E-02 -5.34491E-02 - 3 -3.66078E-01 -9.13391E-02 - 4 1.66183E-01 3.52496E-02 - 5 -2.64789E-01 2.97273E-03 - 6 8.32752E-02 3.05015E-02 -6 0 *********** SCCC-leu-trp - 1 1.48129E-01 5.88059E-01 - 2 1.01082E-01 -1.78913E-01 - 3 -2.58325E-01 -1.05970E-01 - 4 1.25811E-01 4.84123E-02 - 5 -2.41842E-01 -1.91537E-02 - 6 7.31110E-02 4.73471E-02 -6 0 *********** SCCC-leu-tyr - 1 1.17435E-01 6.28308E-01 - 2 5.56951E-02 -1.71437E-01 - 3 -2.58090E-01 -9.82451E-02 - 4 1.27061E-01 6.68122E-02 - 5 -2.41126E-01 -1.43671E-02 - 6 7.42543E-02 5.85918E-02 -6 0 *********** SCCC-leu-ala - 1 6.25619E-02 5.72521E-01 - 2 6.39324E-02 -5.25259E-02 - 3 -3.12947E-01 -2.70696E-02 - 4 1.29353E-01 6.41332E-02 - 5 -2.29307E-01 -2.65277E-04 - 6 6.92854E-02 5.45214E-02 -6 0 *********** SCCC-leu-gly - 1 -5.07454E-01 -7.12336E-01 - 2 6.21750E-01 -1.43399E-01 - 3 -5.20535E-02 -2.12833E-01 - 4 7.12664E-02 1.36647E-02 - 5 5.97499E-02 -6.67030E-02 - 6 -1.78196E-02 -2.40561E-01 -6 0 *********** SCCC-leu-thr - 1 9.60331E-02 6.50755E-01 - 2 2.56458E-03 -1.64702E-01 - 3 -2.70905E-01 -1.49122E-01 - 4 1.32041E-01 9.33707E-02 - 5 -2.95369E-01 -1.48786E-02 - 6 8.31390E-02 7.03886E-03 -6 0 *********** SCCC-leu-ser - 1 3.32853E-01 7.31043E-01 - 2 -1.29113E-02 -6.28811E-01 - 3 -1.11877E-01 -3.96711E-01 - 4 3.39903E-02 4.16725E-02 - 5 -3.85526E-01 -1.25008E-01 - 6 4.86841E-02 -3.76682E-03 -6 0 *********** SCCC-leu-gln - 1 1.71457E-01 5.75117E-01 - 2 1.56209E-01 -2.06167E-01 - 3 -2.50126E-01 -1.29722E-01 - 4 1.21688E-01 2.16208E-02 - 5 -2.30293E-01 -2.07333E-02 - 6 6.35899E-02 6.98307E-02 -6 0 *********** SCCC-leu-asn - 1 3.58694E-02 6.95532E-01 - 2 3.31508E-01 -4.07236E-01 - 3 -6.80974E-02 -1.57478E-01 - 4 5.93611E-02 4.16173E-03 - 5 -1.98546E-01 -7.19475E-02 - 6 3.75504E-02 1.10659E-01 -6 0 *********** SCCC-leu-glu - 1 1.97783E-01 6.05729E-01 - 2 1.11591E-01 -2.46386E-01 - 3 -2.40107E-01 -1.64984E-01 - 4 1.24724E-01 2.80708E-02 - 5 -2.47436E-01 -2.46564E-02 - 6 6.46178E-02 5.35425E-02 -6 0 *********** SCCC-leu-asp - 1 2.18484E-02 7.58889E-01 - 2 1.34036E-01 -3.72637E-01 - 3 -1.11032E-01 -1.35427E-01 - 4 6.24580E-02 8.13465E-02 - 5 -2.23117E-01 -6.05562E-02 - 6 6.38299E-02 7.99218E-02 -6 0 *********** SCCC-leu-his - 1 1.94226E-01 6.65303E-01 - 2 2.07196E-01 -3.99651E-01 - 3 -1.48655E-01 -2.47027E-01 - 4 9.76349E-02 -6.06183E-03 - 5 -2.43279E-01 -4.99361E-02 - 6 3.71873E-02 8.17822E-02 -6 0 *********** SCCC-leu-arg - 1 1.31589E-01 5.77691E-01 - 2 5.42293E-02 -8.45056E-02 - 3 -3.13232E-01 -7.04597E-02 - 4 1.47457E-01 5.25674E-02 - 5 -2.35376E-01 -2.01349E-03 - 6 7.53322E-02 5.25001E-02 -6 0 *********** SCCC-leu-lys - 1 1.08323E-01 5.75368E-01 - 2 6.66998E-02 -5.76889E-02 - 3 -3.16971E-01 -5.89524E-02 - 4 1.45904E-01 5.32025E-02 - 5 -2.36424E-01 1.66523E-03 - 6 7.31761E-02 5.24056E-02 -6 0 *********** SCCC-leu-pro - 1 -2.95936E+01 -8.13497E+00 - 2 2.54209E+01 1.34203E+01 - 3 -1.50359E+01 -1.49607E+01 - 4 7.74638E+00 1.35518E+01 - 5 -1.72657E+00 -7.45364E+00 - 6 -2.19544E-01 -2.85411E+01 -6 0 *********** SCCC-val-cys - 1 8.00832E-01 1.11313E+00 - 2 2.17101E-01 3.95667E-01 - 3 -1.05806E-01 -1.53294E-01 - 4 -3.87639E-01 3.12485E-01 - 5 2.41862E-02 -9.52883E-02 - 6 -2.33532E-01 -3.11032E-01 -6 0 *********** SCCC-val-met - 1 6.82733E-01 1.01959E+00 - 2 2.21384E-02 5.68410E-01 - 3 -2.91292E-01 -2.10435E-03 - 4 -3.93133E-01 3.31397E-01 - 5 -1.52095E-02 -4.32610E-02 - 6 -2.04752E-01 -2.75562E-01 -6 0 *********** SCCC-val-phe - 1 6.35410E-01 1.09440E+00 - 2 -1.41673E-03 5.24116E-01 - 3 -2.49341E-01 -2.12621E-02 - 4 -3.98756E-01 3.46745E-01 - 5 -1.73237E-02 -4.91361E-02 - 6 -2.14567E-01 -2.73952E-01 -6 0 *********** SCCC-val-ile - 1 8.88508E-01 9.30617E-01 - 2 6.05838E-02 6.18320E-01 - 3 -3.17116E-01 4.67575E-02 - 4 -3.83531E-01 3.31939E-01 - 5 -6.79469E-02 -1.93742E-02 - 6 -1.98734E-01 -2.68255E-01 -6 0 *********** SCCC-val-leu - 1 6.69095E-01 1.11535E+00 - 2 -1.09749E-01 5.86002E-01 - 3 -3.49277E-01 -1.11956E-02 - 4 -4.02386E-01 3.18310E-01 - 5 -7.25214E-03 -5.34410E-02 - 6 -1.89001E-01 -2.69876E-01 -6 0 *********** SCCC-val-val - 1 8.21720E-01 9.74747E-01 - 2 -1.34219E-02 6.27391E-01 - 3 -3.33221E-01 5.18120E-02 - 4 -3.83662E-01 3.18949E-01 - 5 -6.53774E-02 -3.16696E-02 - 6 -1.96307E-01 -2.63360E-01 -6 0 *********** SCCC-val-trp - 1 6.51842E-01 9.79381E-01 - 2 9.07931E-02 4.74654E-01 - 3 -1.99423E-01 -3.29161E-02 - 4 -3.69585E-01 3.35195E-01 - 5 -5.54390E-03 -4.75149E-02 - 6 -2.12448E-01 -2.79979E-01 -6 0 *********** SCCC-val-tyr - 1 6.33199E-01 1.08315E+00 - 2 5.78338E-03 5.21194E-01 - 3 -2.45650E-01 -1.75165E-02 - 4 -3.98129E-01 3.49843E-01 - 5 -1.81537E-02 -4.72674E-02 - 6 -2.15142E-01 -2.82477E-01 -6 0 *********** SCCC-val-ala - 1 4.60554E-01 9.27295E-01 - 2 -2.12472E-02 5.12717E-01 - 3 -2.72683E-01 -9.24481E-03 - 4 -3.67425E-01 3.37906E-01 - 5 5.93982E-03 -3.92029E-02 - 6 -1.97185E-01 -2.83221E-01 -6 0 *********** SCCC-val-gly - 1 -4.86806E-01 -1.53153E+00 - 2 3.94205E-01 -1.70152E-01 - 3 -2.27152E-01 -2.17713E-01 - 4 -7.88180E-03 1.17063E-01 - 5 2.11058E-02 -3.41489E-02 - 6 -4.65275E-02 -4.17365E-01 -6 0 *********** SCCC-val-thr - 1 5.29657E-01 1.12563E+00 - 2 -2.05541E-01 4.11231E-01 - 3 -2.92544E-01 -2.14031E-01 - 4 -3.28553E-01 1.64674E-01 - 5 4.90184E-02 -1.02758E-01 - 6 -1.39771E-01 -2.51991E-01 -6 0 *********** SCCC-val-ser - 1 1.33215E+00 1.30633E+00 - 2 2.34878E-01 2.72101E-01 - 3 -1.11535E-02 -3.56899E-01 - 4 -2.80237E-01 2.33424E-01 - 5 6.08041E-02 -1.27302E-01 - 6 -2.03272E-01 -3.21272E-01 -6 0 *********** SCCC-val-gln - 1 7.31603E-01 9.92853E-01 - 2 1.80112E-01 5.13236E-01 - 3 -1.92179E-01 -4.35785E-02 - 4 -3.78467E-01 3.25224E-01 - 5 2.32679E-03 -5.66945E-02 - 6 -2.22093E-01 -2.99824E-01 -6 0 *********** SCCC-val-asn - 1 4.93846E-01 1.01398E+00 - 2 3.98892E-01 2.91547E-01 - 3 5.82251E-02 -2.30716E-01 - 4 -3.64739E-01 2.98368E-01 - 5 1.10884E-01 -1.48590E-01 - 6 -2.46003E-01 -3.72811E-01 -6 0 *********** SCCC-val-glu - 1 8.24553E-01 1.09173E+00 - 2 1.35240E-01 5.27544E-01 - 3 -2.06300E-01 -5.27107E-02 - 4 -3.87510E-01 3.21258E-01 - 5 -1.06841E-02 -6.15764E-02 - 6 -2.21645E-01 -2.89693E-01 -6 0 *********** SCCC-val-asp - 1 5.09520E-01 1.24510E+00 - 2 1.02666E-01 4.07419E-01 - 3 -9.87052E-02 -1.12490E-01 - 4 -4.47943E-01 4.06738E-01 - 5 2.26632E-02 -9.71246E-02 - 6 -2.39450E-01 -3.45170E-01 -6 0 *********** SCCC-val-his - 1 9.63831E-01 1.23306E+00 - 2 3.13947E-01 5.06482E-01 - 3 -8.28701E-02 -1.66336E-01 - 4 -3.70574E-01 3.04856E-01 - 5 3.83417E-02 -9.80156E-02 - 6 -2.40786E-01 -3.41551E-01 -6 0 *********** SCCC-val-arg - 1 6.46155E-01 1.02135E+00 - 2 -1.80402E-02 5.83940E-01 - 3 -3.03968E-01 1.06208E-02 - 4 -3.81791E-01 3.33161E-01 - 5 -8.70441E-03 -3.89505E-02 - 6 -1.94363E-01 -2.73490E-01 -6 0 *********** SCCC-val-lys - 1 6.17618E-01 1.02630E+00 - 2 -1.84483E-02 6.14428E-01 - 3 -3.14126E-01 2.08371E-02 - 4 -3.91659E-01 3.27774E-01 - 5 -2.39671E-02 -4.27168E-02 - 6 -2.00647E-01 -2.78894E-01 -6 0 *********** SCCC-val-pro - 1 -4.76439E+01 -2.71010E+00 - 2 3.53401E+01 -7.48312E-01 - 3 -1.67057E+01 4.63748E-02 - 4 -4.31729E-01 -7.08512E-01 - 5 1.23807E+01 9.40533E-02 - 6 -8.50442E+00 2.38787E-01 -6 0 *********** SCCC-trp-cys - 1 3.37649E-01 9.09889E-01 - 2 2.86174E-01 7.58962E-01 - 3 -2.02931E-02 -5.34232E-01 - 4 -4.46189E-01 5.70288E-01 - 5 4.19880E-01 -3.04817E-01 - 6 -3.56946E-01 -1.01318E+00 -6 0 *********** SCCC-trp-met - 1 2.47398E-01 7.62366E-01 - 2 1.06479E-01 7.43559E-01 - 3 -1.91251E-01 -4.34464E-01 - 4 -4.56574E-01 4.57902E-01 - 5 3.33909E-01 -2.75793E-01 - 6 -3.09010E-01 -8.69081E-01 -6 0 *********** SCCC-trp-phe - 1 1.78922E-01 8.24870E-01 - 2 8.47641E-02 7.50405E-01 - 3 -1.68434E-01 -5.01025E-01 - 4 -4.67714E-01 4.99484E-01 - 5 3.72017E-01 -2.95722E-01 - 6 -3.29404E-01 -9.49312E-01 -6 0 *********** SCCC-trp-ile - 1 4.47921E-01 6.79002E-01 - 2 1.51899E-01 7.52962E-01 - 3 -2.06371E-01 -3.56420E-01 - 4 -4.36025E-01 4.26899E-01 - 5 2.72879E-01 -2.42961E-01 - 6 -2.91889E-01 -8.10199E-01 -6 0 *********** SCCC-trp-leu - 1 2.03976E-01 8.20070E-01 - 2 2.80079E-03 7.65309E-01 - 3 -2.44485E-01 -4.94975E-01 - 4 -4.68023E-01 4.41083E-01 - 5 3.69494E-01 -3.05596E-01 - 6 -3.02606E-01 -9.26160E-01 -6 0 *********** SCCC-trp-val - 1 3.67124E-01 6.99197E-01 - 2 8.36434E-02 7.57620E-01 - 3 -2.31891E-01 -3.88297E-01 - 4 -4.40733E-01 4.20966E-01 - 5 2.99445E-01 -2.61174E-01 - 6 -2.86252E-01 -8.42604E-01 -6 0 *********** SCCC-trp-trp - 1 2.30271E-01 7.50229E-01 - 2 1.71560E-01 7.22312E-01 - 3 -1.22583E-01 -4.55072E-01 - 4 -4.50360E-01 5.11055E-01 - 5 3.47353E-01 -2.70500E-01 - 6 -3.31030E-01 -9.03172E-01 -6 0 *********** SCCC-trp-tyr - 1 1.78834E-01 8.16387E-01 - 2 9.07623E-02 7.47537E-01 - 3 -1.65156E-01 -4.95962E-01 - 4 -4.67431E-01 5.02163E-01 - 5 3.68875E-01 -2.92992E-01 - 6 -3.30262E-01 -9.36530E-01 -6 0 *********** SCCC-trp-ala - 1 6.86380E-02 6.92189E-01 - 2 5.63145E-02 6.91403E-01 - 3 -1.90592E-01 -4.34094E-01 - 4 -4.43969E-01 4.57393E-01 - 5 3.35512E-01 -2.66348E-01 - 6 -3.04003E-01 -8.68638E-01 -6 0 *********** SCCC-trp-gly - 1 -3.45354E-01 -1.54306E+00 - 2 2.11460E-01 -5.44853E-02 - 3 -1.36962E-01 -3.27616E-01 - 4 -1.09838E-01 9.20244E-02 - 5 2.45033E-02 -1.15751E-01 - 6 -1.00027E-01 -5.58324E-01 -6 0 *********** SCCC-trp-thr - 1 8.99073E-02 8.26441E-01 - 2 -2.52994E-02 7.09003E-01 - 3 -1.90315E-01 -6.33005E-01 - 4 -4.17490E-01 4.41903E-01 - 5 4.18769E-01 -3.18521E-01 - 6 -3.14079E-01 -9.67357E-01 -6 0 *********** SCCC-trp-ser - 1 7.42704E-01 1.12034E+00 - 2 3.83798E-01 9.17963E-01 - 3 6.60610E-02 -7.08740E-01 - 4 -3.70109E-01 6.38153E-01 - 5 5.59051E-01 -3.31966E-01 - 6 -3.85606E-01 -1.18095E+00 -6 0 *********** SCCC-trp-gln - 1 3.10196E-01 7.76165E-01 - 2 2.39625E-01 7.40437E-01 - 3 -1.01625E-01 -4.18185E-01 - 4 -4.43114E-01 5.02142E-01 - 5 3.38783E-01 -2.62519E-01 - 6 -3.27065E-01 -8.80261E-01 -6 0 *********** SCCC-trp-asn - 1 1.22021E-01 8.86028E-01 - 2 3.80031E-01 6.55884E-01 - 3 9.93551E-02 -4.81570E-01 - 4 -3.95301E-01 5.80544E-01 - 5 4.56302E-01 -2.86007E-01 - 6 -3.32539E-01 -9.52488E-01 -6 0 *********** SCCC-trp-glu - 1 3.67498E-01 8.51136E-01 - 2 2.12658E-01 7.78789E-01 - 3 -1.14620E-01 -4.57853E-01 - 4 -4.52338E-01 5.08623E-01 - 5 3.58685E-01 -2.81119E-01 - 6 -3.32412E-01 -9.23366E-01 -6 0 *********** SCCC-trp-asp - 1 3.25471E-02 9.79745E-01 - 2 1.41385E-01 7.15914E-01 - 3 -4.34295E-02 -6.35287E-01 - 4 -4.81601E-01 5.85842E-01 - 5 4.66118E-01 -3.51560E-01 - 6 -3.64698E-01 -1.08730E+00 -6 0 *********** SCCC-trp-his - 1 5.04062E-01 1.05289E+00 - 2 3.49783E-01 8.54838E-01 - 3 -4.76426E-03 -4.41925E-01 - 4 -4.22115E-01 5.66702E-01 - 5 4.02071E-01 -2.74061E-01 - 6 -3.44885E-01 -9.43163E-01 -6 0 *********** SCCC-trp-arg - 1 2.14940E-01 7.57486E-01 - 2 7.02036E-02 7.47202E-01 - 3 -2.09561E-01 -4.30390E-01 - 4 -4.52958E-01 4.48647E-01 - 5 3.33891E-01 -2.75377E-01 - 6 -3.02099E-01 -8.70498E-01 -6 0 *********** SCCC-trp-lys - 1 1.87248E-01 7.57461E-01 - 2 5.84439E-02 7.51977E-01 - 3 -2.19657E-01 -4.13751E-01 - 4 -4.51601E-01 4.36660E-01 - 5 3.25226E-01 -2.71906E-01 - 6 -2.96126E-01 -8.65398E-01 -6 0 *********** SCCC-trp-pro - 1 2.05089E+00 -2.11116E+00 - 2 -1.06341E+00 -1.79907E+00 - 3 1.23995E+00 1.13593E+00 - 4 -8.47945E-01 -1.91831E+00 - 5 9.63432E-03 8.20902E-01 - 6 -1.86913E-01 2.76267E+00 -6 0 *********** SCCC-tyr-cys - 1 6.24987E-01 1.15600E+00 - 2 1.38543E-01 2.05470E-01 - 3 -1.60708E-01 -3.38185E-02 - 4 -4.82787E-02 8.41805E-02 - 5 -1.59545E-01 -4.12736E-02 - 6 -1.53462E-02 1.26006E-02 -6 0 *********** SCCC-tyr-met - 1 5.27289E-01 9.88530E-01 - 2 -2.70752E-02 3.27078E-01 - 3 -2.98182E-01 1.90322E-03 - 4 -1.37498E-01 8.07606E-02 - 5 -1.33565E-01 -4.47601E-02 - 6 -3.77703E-02 -3.85862E-02 -6 0 *********** SCCC-tyr-phe - 1 4.83602E-01 1.06812E+00 - 2 -5.64058E-02 2.85156E-01 - 3 -2.72616E-01 -1.59982E-02 - 4 -1.23063E-01 8.96891E-02 - 5 -1.45266E-01 -4.25057E-02 - 6 -3.52482E-02 -2.43408E-02 -6 0 *********** SCCC-tyr-ile - 1 7.00681E-01 8.80187E-01 - 2 7.79750E-03 3.90088E-01 - 3 -3.00525E-01 8.72277E-03 - 4 -1.63017E-01 8.88579E-02 - 5 -1.16223E-01 -4.79997E-02 - 6 -5.33477E-02 -7.81778E-02 -6 0 *********** SCCC-tyr-leu - 1 5.02019E-01 1.05572E+00 - 2 -1.42403E-01 3.30564E-01 - 3 -3.37974E-01 -3.32434E-02 - 4 -1.42606E-01 6.44307E-02 - 5 -1.16191E-01 -5.73138E-02 - 6 -2.96851E-02 -4.27292E-02 -6 0 *********** SCCC-tyr-val - 1 6.36163E-01 9.09527E-01 - 2 -6.19285E-02 3.89862E-01 - 3 -3.18010E-01 -1.15151E-03 - 4 -1.65628E-01 8.19066E-02 - 5 -1.06425E-01 -5.63880E-02 - 6 -4.90251E-02 -8.03480E-02 -6 0 *********** SCCC-tyr-trp - 1 5.23074E-01 9.84639E-01 - 2 3.45286E-02 2.73716E-01 - 3 -2.32869E-01 7.00200E-03 - 4 -1.16097E-01 1.04172E-01 - 5 -1.49185E-01 -3.19522E-02 - 6 -4.26037E-02 -2.56455E-02 -6 0 *********** SCCC-tyr-tyr - 1 4.82991E-01 1.05925E+00 - 2 -5.00905E-02 2.84085E-01 - 3 -2.70095E-01 -1.20070E-02 - 4 -1.23759E-01 9.25586E-02 - 5 -1.46579E-01 -4.10850E-02 - 6 -3.62205E-02 -1.91292E-02 -6 0 *********** SCCC-tyr-ala - 1 3.50972E-01 9.18529E-01 - 2 -6.39874E-02 2.94071E-01 - 3 -2.97026E-01 1.17327E-02 - 4 -1.32511E-01 9.53654E-02 - 5 -1.33880E-01 -3.48586E-02 - 6 -3.89830E-02 -3.20247E-02 -6 0 *********** SCCC-tyr-gly - 1 -3.10423E-01 -1.44986E+00 - 2 2.68664E-01 -1.23816E-01 - 3 -1.40153E-01 -2.63547E-01 - 4 -5.56126E-02 6.16195E-02 - 5 -6.48660E-03 -7.50127E-02 - 6 -6.30250E-02 -4.38229E-01 -6 0 *********** SCCC-tyr-thr - 1 4.22990E-01 1.07838E+00 - 2 -1.91985E-01 2.51424E-01 - 3 -2.65052E-01 -1.50556E-01 - 4 -1.07905E-01 4.36114E-02 - 5 -8.76546E-02 -5.99876E-02 - 6 -3.78330E-02 -6.14384E-02 -6 0 *********** SCCC-tyr-ser - 1 9.87886E-01 1.36339E+00 - 2 9.32898E-02 1.73190E-01 - 3 -7.77915E-02 -1.89577E-01 - 4 6.69395E-02 4.79750E-02 - 5 -9.58565E-02 -3.99793E-02 - 6 2.44360E-03 1.18981E-02 -6 0 *********** SCCC-tyr-gln - 1 5.78628E-01 9.99929E-01 - 2 1.12167E-01 2.92817E-01 - 3 -2.26094E-01 1.80037E-02 - 4 -1.01705E-01 9.05918E-02 - 5 -1.50426E-01 -3.30887E-02 - 6 -3.61936E-02 -1.03155E-02 -6 0 *********** SCCC-tyr-asn - 1 3.64161E-01 1.12751E+00 - 2 3.06439E-01 1.28891E-01 - 3 -8.29484E-02 1.66061E-02 - 4 1.93738E-02 1.02736E-01 - 5 -1.68598E-01 -2.94224E-02 - 6 1.33536E-02 6.09864E-02 -6 0 *********** SCCC-tyr-glu - 1 6.43778E-01 1.07914E+00 - 2 6.68468E-02 2.98558E-01 - 3 -2.30189E-01 -1.09329E-02 - 4 -9.92603E-02 8.05593E-02 - 5 -1.42769E-01 -4.23907E-02 - 6 -3.25037E-02 -1.59568E-02 -6 0 *********** SCCC-tyr-asp - 1 3.53271E-01 1.25806E+00 - 2 2.64172E-02 1.43050E-01 - 3 -1.84971E-01 -4.59769E-02 - 4 -5.52261E-02 9.99940E-02 - 5 -1.93195E-01 -5.15819E-02 - 6 1.08132E-03 2.32952E-02 -6 0 *********** SCCC-tyr-his - 1 7.03805E-01 1.25026E+00 - 2 1.98988E-01 2.71874E-01 - 3 -1.48827E-01 -3.21828E-02 - 4 -2.55129E-03 6.90244E-02 - 5 -1.32259E-01 -3.59772E-02 - 6 5.56321E-04 2.98027E-02 -6 0 *********** SCCC-tyr-arg - 1 4.95442E-01 9.82505E-01 - 2 -6.30979E-02 3.42137E-01 - 3 -3.09784E-01 3.64336E-03 - 4 -1.40592E-01 8.34503E-02 - 5 -1.23934E-01 -4.52381E-02 - 6 -3.71473E-02 -4.02231E-02 -6 0 *********** SCCC-tyr-lys - 1 4.60818E-01 9.77265E-01 - 2 -6.85366E-02 3.59299E-01 - 3 -3.18552E-01 8.36295E-03 - 4 -1.46488E-01 7.99203E-02 - 5 -1.24764E-01 -4.75067E-02 - 6 -3.86440E-02 -4.75867E-02 -6 0 *********** SCCC-tyr-pro - 1 -1.43358E+01 -2.10206E+00 - 2 1.53249E+01 -2.32030E-01 - 3 -1.40349E+01 -5.69962E-01 - 4 1.39352E+01 -1.53945E-01 - 5 -1.39867E+01 -1.71566E-01 - 6 6.84512E+00 -7.11341E-01 -6 0 *********** SCCC-ala-cys - 1 -4.72234E-02 -4.57745E-01 - 2 3.56775E-01 -4.90053E-01 - 3 -2.61589E-01 -1.47351E-01 - 4 1.52747E-01 -2.54017E-02 - 5 -2.65539E-01 -2.29734E-02 - 6 8.33854E-02 3.07298E-03 -6 0 *********** SCCC-ala-met - 1 -1.03127E-01 -4.08371E-01 - 2 1.82092E-01 -3.50028E-01 - 3 -2.59257E-01 -9.65053E-02 - 4 1.40834E-01 1.16843E-02 - 5 -2.38310E-01 -1.23107E-02 - 6 7.10268E-02 -1.98458E-02 -6 0 *********** SCCC-ala-phe - 1 -8.17274E-02 -4.06801E-01 - 2 2.20384E-01 -3.65099E-01 - 3 -2.45776E-01 -1.07379E-01 - 4 1.52841E-01 2.39586E-04 - 5 -2.41882E-01 -1.95839E-02 - 6 7.57888E-02 -1.73280E-02 -6 0 *********** SCCC-ala-ile - 1 -1.19760E-01 -4.46679E-01 - 2 7.95757E-02 -3.59717E-01 - 3 -2.80051E-01 -1.02623E-01 - 4 8.18465E-02 2.41845E-02 - 5 -2.24914E-01 -7.94906E-03 - 6 4.80583E-02 -3.02887E-02 -6 0 *********** SCCC-ala-leu - 1 -8.56590E-02 -4.04951E-01 - 2 1.48218E-01 -3.49390E-01 - 3 -2.49709E-01 -1.04514E-01 - 4 1.43924E-01 9.09383E-03 - 5 -2.36775E-01 -1.74153E-02 - 6 6.79240E-02 -2.50369E-02 -6 0 *********** SCCC-ala-val - 1 -1.10682E-01 -4.31077E-01 - 2 7.47146E-02 -3.38920E-01 - 3 -2.66845E-01 -1.04154E-01 - 4 9.10318E-02 1.56650E-02 - 5 -2.26267E-01 -1.52883E-02 - 6 4.82302E-02 -3.43669E-02 -6 0 *********** SCCC-ala-trp - 1 -9.80232E-02 -4.11407E-01 - 2 2.23312E-01 -3.67078E-01 - 3 -2.51113E-01 -1.02750E-01 - 4 1.43110E-01 2.11031E-03 - 5 -2.39177E-01 -1.75085E-02 - 6 7.36262E-02 -1.22768E-02 -6 0 *********** SCCC-ala-tyr - 1 -8.35871E-02 -4.05962E-01 - 2 2.19559E-01 -3.63114E-01 - 3 -2.45825E-01 -1.06221E-01 - 4 1.53566E-01 7.31578E-04 - 5 -2.41598E-01 -1.93763E-02 - 6 7.59375E-02 -2.17717E-02 -6 0 *********** SCCC-ala-ala - 1 -1.12072E-01 -3.55877E-01 - 2 1.79448E-01 -2.69909E-01 - 3 -2.46881E-01 -7.17584E-02 - 4 1.77527E-01 1.58803E-02 - 5 -2.42365E-01 -1.05245E-02 - 6 7.90238E-02 -2.15854E-02 -6 0 *********** SCCC-ala-gly - 1 -1.14363E+00 1.31306E-01 - 2 4.79888E-01 2.36611E-01 - 3 -7.90134E-02 -1.27081E-01 - 4 -5.99170E-02 8.76003E-02 - 5 -2.76277E-02 -1.06128E-05 - 6 -2.45918E-02 -1.68238E-01 -6 0 *********** SCCC-ala-thr - 1 -5.15330E-02 -4.00985E-01 - 2 1.80424E-01 -3.62093E-01 - 3 -2.33610E-01 -1.18466E-01 - 4 9.15995E-02 9.48742E-03 - 5 -2.35524E-01 -1.99568E-02 - 6 4.94697E-02 -3.93897E-02 -6 0 *********** SCCC-ala-ser - 1 7.50194E-02 -5.78525E-01 - 2 3.01747E-01 -6.93358E-01 - 3 -2.86366E-01 -2.68207E-01 - 4 6.21866E-02 -8.34327E-02 - 5 -3.13864E-01 -5.42099E-02 - 6 4.17846E-02 -5.25894E-04 -6 0 *********** SCCC-ala-gln - 1 -1.04064E-01 -4.21506E-01 - 2 2.65529E-01 -3.88428E-01 - 3 -2.65512E-01 -1.01935E-01 - 4 1.44301E-01 3.51838E-03 - 5 -2.45250E-01 -1.13032E-02 - 6 7.85852E-02 -5.72991E-03 -6 0 *********** SCCC-ala-asn - 1 -7.09877E-02 -4.01600E-01 - 2 5.68618E-01 -4.04161E-01 - 3 -2.55980E-01 -1.15102E-01 - 4 2.44533E-01 -3.24625E-02 - 5 -2.97769E-01 -2.14430E-02 - 6 1.16416E-01 9.17882E-03 -6 0 *********** SCCC-ala-glu - 1 -7.56173E-02 -4.46306E-01 - 2 2.53680E-01 -4.32546E-01 - 3 -2.64285E-01 -1.27345E-01 - 4 1.25118E-01 -7.55815E-03 - 5 -2.48157E-01 -1.80572E-02 - 6 7.05856E-02 -7.98159E-03 -6 0 *********** SCCC-ala-asp - 1 -3.71504E-02 -4.13112E-01 - 2 4.32148E-01 -4.26733E-01 - 3 -2.35568E-01 -1.25450E-01 - 4 2.13724E-01 -2.56847E-02 - 5 -2.64058E-01 -2.05016E-02 - 6 1.00963E-01 8.29918E-03 -6 0 *********** SCCC-ala-his - 1 -3.33788E-02 -4.71157E-01 - 2 4.27097E-01 -5.11784E-01 - 3 -2.78457E-01 -1.65469E-01 - 4 1.53039E-01 -3.99350E-02 - 5 -2.95105E-01 -2.36970E-02 - 6 8.02113E-02 1.46523E-02 -6 0 *********** SCCC-ala-arg - 1 -1.04573E-01 -3.97009E-01 - 2 1.65555E-01 -3.22867E-01 - 3 -2.55674E-01 -9.28299E-02 - 4 1.46464E-01 9.69913E-03 - 5 -2.38133E-01 -1.22190E-02 - 6 6.76459E-02 -2.41947E-02 -6 0 *********** SCCC-ala-lys - 1 -1.07988E-01 -3.83821E-01 - 2 1.73039E-01 -2.98455E-01 - 3 -2.56152E-01 -8.52959E-02 - 4 1.50522E-01 1.26872E-02 - 5 -2.42498E-01 -1.15646E-02 - 6 7.07238E-02 -2.52455E-02 -6 0 *********** SCCC-ala-pro - 1 -3.65783E+01 -1.73364E-01 - 2 2.05370E+01 3.29453E-01 - 3 3.61601E-01 2.95808E-01 - 4 -2.02371E+01 -1.26263E-01 - 5 3.48729E+01 -6.63178E-02 - 6 -2.02682E+01 1.96069E-01 -6 0 *********** SCCC-gly-cys +20 +1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 +4 0 *********** SCCC-cys-cys + 1 -4.55603E-01 9.65298E-01 + 2 1.95846E-01 3.64979E-02 + 3 1.27866E-01 -3.36766E-02 + 4 -7.49954E-02 5.32498E-02 +4 0 *********** SCCC-cys-met + 1 -4.71114E-01 7.60987E-01 + 2 2.41181E-01 -1.03322E-01 + 3 1.43073E-01 -2.21854E-02 + 4 -2.93892E-02 1.08616E-02 +4 0 *********** SCCC-cys-phe + 1 -5.43396E-01 7.51679E-01 + 2 2.52192E-01 -7.71157E-02 + 3 1.40708E-01 -3.86572E-02 + 4 -4.11594E-02 2.05621E-02 +4 0 *********** SCCC-cys-ile + 1 -4.15806E-01 8.73796E-01 + 2 2.29085E-01 -1.02595E-01 + 3 1.21883E-01 -9.13890E-03 + 4 -2.22851E-02 1.91175E-02 +4 0 *********** SCCC-cys-leu + 1 -5.26311E-01 7.03011E-01 + 2 2.80452E-01 -1.19168E-01 + 3 1.34515E-01 -3.58673E-02 + 4 -2.40376E-02 9.69179E-03 +4 0 *********** SCCC-cys-val + 1 -4.50652E-01 8.05820E-01 + 2 2.48129E-01 -1.17441E-01 + 3 1.28793E-01 -1.49132E-02 + 4 -1.99449E-02 1.32748E-02 +4 0 *********** SCCC-cys-trp + 1 -4.95125E-01 8.17010E-01 + 2 2.15768E-01 -6.24687E-02 + 3 1.40598E-01 -2.33209E-02 + 4 -4.46050E-02 1.94235E-02 +4 0 *********** SCCC-cys-tyr + 1 -5.34800E-01 7.50959E-01 + 2 2.51394E-01 -8.01634E-02 + 3 1.41953E-01 -3.79765E-02 + 4 -4.01579E-02 2.01270E-02 +4 0 *********** SCCC-cys-ala + 1 -4.83889E-01 6.03960E-01 + 2 2.55589E-01 -1.33319E-01 + 3 1.49137E-01 -5.00761E-02 + 4 -2.06741E-02 1.06316E-03 +4 0 *********** SCCC-cys-gly + 1 1.20094E+00 2.04058E-01 + 2 -2.22725E-01 3.56473E-02 + 3 3.83425E-02 1.81060E-02 + 4 2.28548E-02 8.61259E-02 +4 0 *********** SCCC-cys-thr + 1 -3.77258E-01 7.85308E-01 + 2 1.49953E-01 -7.25764E-03 + 3 1.49630E-01 -3.22510E-02 + 4 -4.07046E-02 2.90824E-02 +4 0 *********** SCCC-cys-ser + 1 -4.81540E-01 1.07811E+00 + 2 2.09279E-01 9.45944E-02 + 3 9.23704E-02 -2.88524E-02 + 4 -1.02030E-01 6.70852E-02 +4 0 *********** SCCC-cys-gln + 1 -3.87554E-01 9.02705E-01 + 2 1.74805E-01 -3.32422E-02 + 3 1.45982E-01 -1.62072E-02 + 4 -5.27937E-02 2.83693E-02 +4 0 *********** SCCC-cys-asn + 1 -3.70700E-01 9.94732E-01 + 2 1.34714E-01 1.19083E-01 + 3 1.16032E-01 -5.44814E-02 + 4 -8.00815E-02 6.18519E-02 +4 0 *********** SCCC-cys-glu + 1 -4.29864E-01 9.28142E-01 + 2 2.02016E-01 -2.67383E-02 + 3 1.35661E-01 -2.12449E-02 + 4 -5.61243E-02 3.68305E-02 +4 0 *********** SCCC-cys-asp + 1 -2.52349E-01 1.04564E+00 + 2 7.83457E-02 9.28812E-02 + 3 1.44901E-01 -1.95968E-02 + 4 -9.85960E-02 4.74697E-02 +4 0 *********** SCCC-cys-his + 1 -4.66699E-01 1.01960E+00 + 2 1.98413E-01 2.61999E-02 + 3 1.09956E-01 -8.07657E-03 + 4 -7.45758E-02 4.28546E-02 +4 0 *********** SCCC-cys-arg + 1 -4.30417E-01 7.40954E-01 + 2 2.24651E-01 -1.22910E-01 + 3 1.50932E-01 -2.40954E-02 + 4 -2.74423E-02 8.27042E-03 +4 0 *********** SCCC-cys-lys + 1 -4.67892E-01 6.80128E-01 + 2 2.62052E-01 -1.43745E-01 + 3 1.37999E-01 -3.02356E-02 + 4 -1.46706E-02 2.84023E-03 +4 0 *********** SCCC-cys-pro + 1 -7.02091E-01 1.00140E+00 + 2 2.07932E-01 1.73568E-01 + 3 1.52497E-01 4.91816E-02 + 4 -1.66631E-01 -4.06736E-02 +4 0 *********** SCCC-met-cys + 1 -4.42033E-01 5.40221E-01 + 2 -7.19269E-02 -5.83381E-02 + 3 5.06300E-02 5.91374E-03 + 4 -3.06477E-02 7.69493E-03 +4 0 *********** SCCC-met-met + 1 -3.80151E-01 4.08235E-01 + 2 -1.32467E-02 -2.03466E-02 + 3 2.32344E-02 1.47494E-02 + 4 -2.18032E-02 -1.81317E-03 +4 0 *********** SCCC-met-phe + 1 -4.12081E-01 3.97153E-01 + 2 -1.01234E-02 -2.48314E-02 + 3 2.61280E-02 1.71898E-02 + 4 -2.43607E-02 -2.72779E-03 +4 0 *********** SCCC-met-ile + 1 -3.70397E-01 4.83444E-01 + 2 -3.81252E-02 -2.93627E-02 + 3 2.84816E-02 6.10235E-03 + 4 -2.03401E-02 3.65369E-03 +4 0 *********** SCCC-met-leu + 1 -3.84551E-01 3.68011E-01 + 2 4.38518E-03 -1.18971E-02 + 3 2.00069E-02 1.65791E-02 + 4 -2.13427E-02 -2.57694E-03 +4 0 *********** SCCC-met-val + 1 -3.71389E-01 4.38942E-01 + 2 -2.05676E-02 -2.22868E-02 + 3 2.41561E-02 1.09053E-02 + 4 -2.05373E-02 8.06848E-04 +4 0 *********** SCCC-met-trp + 1 -4.10891E-01 4.37976E-01 + 2 -2.77981E-02 -3.48201E-02 + 3 3.03730E-02 1.46661E-02 + 4 -2.46401E-02 -1.20686E-03 +4 0 *********** SCCC-met-tyr + 1 -4.08076E-01 3.97592E-01 + 2 -1.01833E-02 -2.39038E-02 + 3 2.57854E-02 1.69156E-02 + 4 -2.41161E-02 -2.56675E-03 +4 0 *********** SCCC-met-ala + 1 -3.54616E-01 3.02973E-01 + 2 2.16168E-02 -3.67977E-04 + 3 1.45739E-02 1.81415E-02 + 4 -1.79436E-02 -3.96459E-03 +4 0 *********** SCCC-met-gly + 1 7.05567E-01 3.10084E-01 + 2 1.25016E-01 2.75261E-02 + 3 4.64330E-02 4.30485E-02 + 4 7.31928E-04 3.22684E-02 +4 0 *********** SCCC-met-thr + 1 -3.77492E-01 4.31285E-01 + 2 -3.91945E-02 -3.09277E-02 + 3 2.78681E-02 1.16254E-02 + 4 -2.06920E-02 -1.15606E-03 +4 0 *********** SCCC-met-ser + 1 -4.77373E-01 6.03159E-01 + 2 -9.65197E-02 -8.07901E-02 + 3 6.83339E-02 4.71440E-04 + 4 -3.56763E-02 1.68021E-02 +4 0 *********** SCCC-met-gln + 1 -3.89750E-01 5.00505E-01 + 2 -5.57875E-02 -4.01181E-02 + 3 3.61437E-02 7.13884E-03 + 4 -2.44424E-02 3.20141E-03 +4 0 *********** SCCC-met-asn + 1 -4.37272E-01 5.59017E-01 + 2 -9.01724E-02 -6.36490E-02 + 3 5.60663E-02 1.24581E-03 + 4 -2.96767E-02 1.05188E-02 +4 0 *********** SCCC-met-glu + 1 -4.09213E-01 5.16766E-01 + 2 -5.89015E-02 -4.48149E-02 + 3 4.07367E-02 6.19682E-03 + 4 -2.66186E-02 5.34112E-03 +4 0 *********** SCCC-met-asp + 1 -3.89525E-01 5.77519E-01 + 2 -1.02402E-01 -5.64349E-02 + 3 5.16894E-02 -3.22193E-03 + 4 -2.65854E-02 1.07219E-02 +4 0 *********** SCCC-met-his + 1 -4.50410E-01 5.61700E-01 + 2 -7.85717E-02 -6.63989E-02 + 3 5.36455E-02 3.90730E-03 + 4 -3.01252E-02 9.50125E-03 +4 0 *********** SCCC-met-arg + 1 -3.57078E-01 3.96667E-01 + 2 -8.94391E-03 -1.59360E-02 + 3 2.05189E-02 1.44722E-02 + 4 -1.99195E-02 -1.46327E-03 +4 0 *********** SCCC-met-lys + 1 -3.54616E-01 3.55248E-01 + 2 8.91179E-03 -7.06650E-03 + 3 1.62862E-02 1.57910E-02 + 4 -1.82233E-02 -2.25638E-03 +4 0 *********** SCCC-met-pro + 1 -6.09554E-01 5.47230E-01 + 2 -6.90890E-02 -1.30340E-01 + 3 6.56985E-02 3.67062E-02 + 4 -4.53500E-02 -1.31158E-02 +4 0 *********** SCCC-phe-cys + 1 -4.62579E-01 4.10888E-01 + 2 -2.26015E-01 -1.46696E-01 + 3 -1.94976E-02 -1.11131E-01 + 4 -5.01894E-02 -1.27132E-02 +4 0 *********** SCCC-phe-met + 1 -3.78872E-01 2.75711E-01 + 2 -1.59495E-01 -4.07052E-02 + 3 -7.52546E-02 -9.37566E-02 + 4 -2.65095E-02 -3.99488E-02 +4 0 *********** SCCC-phe-phe + 1 -4.00143E-01 2.57150E-01 + 2 -1.51048E-01 -5.67289E-02 + 3 -7.24239E-02 -9.40932E-02 + 4 -3.19414E-02 -3.87639E-02 +4 0 *********** SCCC-phe-ile + 1 -3.88149E-01 3.52969E-01 + 2 -1.93576E-01 -5.53308E-02 + 3 -6.39139E-02 -9.09914E-02 + 4 -2.47252E-02 -2.93166E-02 +4 0 *********** SCCC-phe-leu + 1 -3.70079E-01 2.35036E-01 + 2 -1.45513E-01 -2.07186E-02 + 3 -9.01374E-02 -9.11654E-02 + 4 -2.56875E-02 -4.08861E-02 +4 0 *********** SCCC-phe-val + 1 -3.77876E-01 3.07980E-01 + 2 -1.74240E-01 -3.92289E-02 + 3 -7.45993E-02 -9.02785E-02 + 4 -2.30187E-02 -3.49072E-02 +4 0 *********** SCCC-phe-trp + 1 -4.12306E-01 2.98390E-01 + 2 -1.65326E-01 -7.91134E-02 + 3 -5.53723E-02 -9.47400E-02 + 4 -3.33398E-02 -3.58108E-02 +4 0 *********** SCCC-phe-tyr + 1 -3.97064E-01 2.58593E-01 + 2 -1.52086E-01 -5.41079E-02 + 3 -7.35758E-02 -9.43540E-02 + 4 -3.15097E-02 -3.87731E-02 +4 0 *********** SCCC-phe-ala + 1 -3.36157E-01 1.77519E-01 + 2 -1.17424E-01 9.69066E-03 + 3 -1.01062E-01 -8.78362E-02 + 4 -2.22926E-02 -4.51096E-02 +4 0 *********** SCCC-phe-gly + 1 6.01182E-01 3.73727E-01 + 2 3.30566E-01 4.52419E-02 + 3 1.00750E-01 -6.31009E-02 + 4 3.63753E-04 3.44768E-02 +4 0 *********** SCCC-phe-thr + 1 -3.95492E-01 3.00352E-01 + 2 -1.60716E-01 -8.77644E-02 + 3 -4.19793E-02 -9.88401E-02 + 4 -2.69269E-02 -3.01506E-02 +4 0 *********** SCCC-phe-ser + 1 -5.09102E-01 4.86450E-01 + 2 -2.67160E-01 -2.00589E-01 + 3 1.62078E-02 -1.17665E-01 + 4 -6.48941E-02 1.30471E-02 +4 0 *********** SCCC-phe-gln + 1 -4.13035E-01 3.70012E-01 + 2 -1.99598E-01 -9.56424E-02 + 3 -4.25024E-02 -1.02604E-01 + 4 -3.86357E-02 -2.84432E-02 +4 0 *********** SCCC-phe-asn + 1 -4.74125E-01 4.37822E-01 + 2 -2.34663E-01 -1.77057E-01 + 3 4.97599E-04 -1.14090E-01 + 4 -5.52800E-02 -2.01378E-03 +4 0 *********** SCCC-phe-glu + 1 -4.28227E-01 3.85340E-01 + 2 -2.11873E-01 -1.05524E-01 + 3 -4.15752E-02 -1.04415E-01 + 4 -4.19641E-02 -2.34032E-02 +4 0 *********** SCCC-phe-asp + 1 -4.43901E-01 4.61468E-01 + 2 -2.41169E-01 -1.58233E-01 + 3 -2.36848E-03 -1.19346E-01 + 4 -6.11572E-02 -6.37633E-03 +4 0 *********** SCCC-phe-his + 1 -4.75995E-01 4.33527E-01 + 2 -2.35847E-01 -1.59983E-01 + 3 -5.89940E-03 -1.10557E-01 + 4 -4.73175E-02 -7.16909E-03 +4 0 *********** SCCC-phe-arg + 1 -3.59730E-01 2.67583E-01 + 2 -1.52185E-01 -2.40627E-02 + 3 -8.10757E-02 -8.94407E-02 + 4 -2.49723E-02 -4.03733E-02 +4 0 *********** SCCC-phe-lys + 1 -3.46674E-01 2.28404E-01 + 2 -1.39061E-01 -1.64743E-03 + 3 -9.34945E-02 -8.62849E-02 + 4 -1.92633E-02 -4.11896E-02 +4 0 *********** SCCC-phe-pro + 1 -6.17241E-01 4.52603E-01 + 2 -1.85757E-01 -3.00525E-01 + 3 7.35871E-02 -1.20146E-01 + 4 -4.20338E-02 -8.11095E-02 +4 0 *********** SCCC-ile-cys + 1 -6.04603E-01 6.22953E-01 + 2 -1.07202E-01 -9.11979E-02 + 3 1.80581E-01 -5.32300E-02 + 4 -5.33906E-02 2.69991E-02 +4 0 *********** SCCC-ile-met + 1 -4.98356E-01 4.32072E-01 + 2 -8.68054E-03 -1.44039E-02 + 3 9.97463E-02 -3.66053E-02 + 4 -2.99125E-02 -1.76010E-03 +4 0 *********** SCCC-ile-phe + 1 -5.36203E-01 4.14006E-01 + 2 -8.15075E-03 -1.25844E-02 + 3 1.12158E-01 -3.54614E-02 + 4 -3.86935E-02 -3.72408E-03 +4 0 *********** SCCC-ile-ile + 1 -4.98343E-01 5.32806E-01 + 2 -4.01467E-02 -3.69391E-02 + 3 1.01120E-01 -5.31072E-02 + 4 -2.39305E-02 1.25986E-02 +4 0 *********** SCCC-ile-leu + 1 -4.98957E-01 3.77555E-01 + 2 1.41813E-02 5.96541E-03 + 3 9.45394E-02 -4.12774E-02 + 4 -3.13142E-02 -1.96469E-03 +4 0 *********** SCCC-ile-val + 1 -4.92613E-01 4.72043E-01 + 2 -1.58054E-02 -2.05223E-02 + 3 9.47257E-02 -4.57798E-02 + 4 -2.58082E-02 6.16207E-03 +4 0 *********** SCCC-ile-trp + 1 -5.40919E-01 4.71089E-01 + 2 -3.11140E-02 -3.60351E-02 + 3 1.19081E-01 -3.23843E-02 + 4 -3.76778E-02 -8.72224E-04 +4 0 *********** SCCC-ile-tyr + 1 -5.31300E-01 4.14938E-01 + 2 -7.95744E-03 -1.20449E-02 + 3 1.10947E-01 -3.60107E-02 + 4 -3.79362E-02 -3.40210E-03 +4 0 *********** SCCC-ile-ala + 1 -4.53534E-01 3.02214E-01 + 2 3.54264E-02 2.04753E-02 + 3 8.37150E-02 -3.51964E-02 + 4 -2.54678E-02 -6.69398E-03 +4 0 *********** SCCC-ile-gly + 1 8.95801E-01 4.66810E-01 + 2 2.18402E-01 6.07274E-02 + 3 2.19337E-01 1.09960E-01 + 4 4.59913E-02 9.51908E-02 +4 0 *********** SCCC-ile-thr + 1 -4.97030E-01 4.69824E-01 + 2 -4.67561E-02 -4.01289E-02 + 3 1.16124E-01 -2.32173E-02 + 4 -3.33238E-02 -6.74730E-04 +4 0 *********** SCCC-ile-ser + 1 -6.82521E-01 7.46737E-01 + 2 -1.66838E-01 -1.58009E-01 + 3 2.50198E-01 -7.33204E-02 + 4 -7.21986E-02 7.43273E-02 +4 0 *********** SCCC-ile-gln + 1 -5.25896E-01 5.61891E-01 + 2 -7.20761E-02 -6.01625E-02 + 3 1.32414E-01 -4.25460E-02 + 4 -3.51978E-02 8.25566E-03 +4 0 *********** SCCC-ile-asn + 1 -6.07023E-01 6.64836E-01 + 2 -1.42383E-01 -1.14830E-01 + 3 2.05263E-01 -5.70534E-02 + 4 -5.57412E-02 4.15312E-02 +4 0 *********** SCCC-ile-glu + 1 -5.54083E-01 5.82928E-01 + 2 -7.96853E-02 -6.47652E-02 + 3 1.44558E-01 -5.23117E-02 + 4 -3.98567E-02 1.57250E-02 +4 0 *********** SCCC-ile-asp + 1 -5.50756E-01 6.98214E-01 + 2 -1.58363E-01 -1.20098E-01 + 3 1.94070E-01 -5.54957E-02 + 4 -4.63837E-02 3.30493E-02 +4 0 *********** SCCC-ile-his + 1 -6.22802E-01 6.58897E-01 + 2 -1.17083E-01 -1.10923E-01 + 3 1.87541E-01 -5.44786E-02 + 4 -5.27283E-02 3.60895E-02 +4 0 *********** SCCC-ile-arg + 1 -4.68316E-01 4.20180E-01 + 2 -1.60693E-03 -1.14180E-02 + 3 9.02561E-02 -3.53904E-02 + 4 -2.60790E-02 -1.83804E-03 +4 0 *********** SCCC-ile-lys + 1 -4.60625E-01 3.66307E-01 + 2 2.28230E-02 6.88499E-03 + 3 8.09885E-02 -3.86622E-02 + 4 -2.37433E-02 -8.00729E-04 +4 0 *********** SCCC-ile-pro + 1 -9.11814E-01 7.56200E-01 + 2 -1.68031E-01 -3.15787E-01 + 3 3.77243E-01 6.35252E-02 + 4 -1.52893E-01 6.08670E-02 +4 0 *********** SCCC-leu-cys + 1 -5.92878E-01 2.63423E-01 + 2 -4.46107E-01 1.45946E-02 + 3 8.85691E-02 1.25335E-01 + 4 3.46958E-03 -3.44148E-02 +4 0 *********** SCCC-leu-met + 1 -5.04044E-01 1.18074E-01 + 2 -2.75735E-01 1.37015E-01 + 3 1.80417E-02 1.20871E-01 + 4 -1.96858E-02 -6.73149E-02 +4 0 *********** SCCC-leu-phe + 1 -5.23790E-01 7.82255E-02 + 2 -3.03285E-01 1.12738E-01 + 3 2.60212E-02 1.47188E-01 + 4 -9.12905E-03 -6.95404E-02 +4 0 *********** SCCC-leu-ile + 1 -5.22824E-01 2.10748E-01 + 2 -3.07049E-01 1.41478E-01 + 3 4.78934E-02 8.75128E-02 + 4 -2.40663E-02 -6.14111E-02 +4 0 *********** SCCC-leu-leu + 1 -4.96301E-01 5.48648E-02 + 2 -2.65529E-01 1.68077E-01 + 3 2.10832E-02 1.38336E-01 + 4 -1.97833E-02 -7.72021E-02 +4 0 *********** SCCC-leu-val + 1 -5.09257E-01 1.53623E-01 + 2 -2.82467E-01 1.55153E-01 + 3 3.36493E-02 1.03923E-01 + 4 -2.47317E-02 -6.84244E-02 +4 0 *********** SCCC-leu-trp + 1 -5.36915E-01 1.41614E-01 + 2 -3.16123E-01 8.21513E-02 + 3 3.10676E-02 1.28035E-01 + 4 -1.05901E-02 -5.87549E-02 +4 0 *********** SCCC-leu-tyr + 1 -5.20832E-01 8.15940E-02 + 2 -3.00203E-01 1.16652E-01 + 3 2.49572E-02 1.45017E-01 + 4 -1.03220E-02 -6.96037E-02 +4 0 *********** SCCC-leu-ala + 1 -4.53690E-01 1.60448E-02 + 2 -2.01402E-01 1.80136E-01 + 3 -6.40669E-03 1.38012E-01 + 4 -2.27126E-02 -6.80365E-02 +4 0 *********** SCCC-leu-gly + 1 5.13032E-01 5.43657E-01 + 2 4.85228E-01 -2.44057E-01 + 3 6.72842E-02 1.86750E-01 + 4 -1.00748E-02 -3.90944E-02 +4 0 *********** SCCC-leu-thr + 1 -5.11060E-01 1.84664E-01 + 2 -2.91864E-01 4.05042E-02 + 3 5.02939E-03 1.09568E-01 + 4 -5.49041E-03 -4.27811E-02 +4 0 *********** SCCC-leu-ser + 1 -6.55966E-01 3.49434E-01 + 2 -5.56569E-01 -4.24392E-02 + 3 1.67513E-01 1.18900E-01 + 4 1.08718E-02 3.65601E-03 +4 0 *********** SCCC-leu-gln + 1 -5.39982E-01 2.45285E-01 + 2 -3.44086E-01 6.50880E-02 + 3 4.03263E-02 1.00921E-01 + 4 -1.28837E-02 -4.48029E-02 +4 0 *********** SCCC-leu-asn + 1 -6.07636E-01 3.30162E-01 + 2 -4.72874E-01 -5.25555E-02 + 3 1.03963E-01 1.19980E-01 + 4 5.25450E-03 -4.88500E-03 +4 0 *********** SCCC-leu-glu + 1 -5.58718E-01 2.42544E-01 + 2 -3.81869E-01 6.88831E-02 + 3 6.30436E-02 1.09829E-01 + 4 -9.56560E-03 -4.83048E-02 +4 0 *********** SCCC-leu-asp + 1 -5.76809E-01 3.97867E-01 + 2 -4.25845E-01 -4.30068E-02 + 3 7.14207E-02 8.60899E-02 + 4 -5.73144E-03 1.54473E-03 +4 0 *********** SCCC-leu-his + 1 -6.10042E-01 2.93401E-01 + 2 -4.60094E-01 7.29031E-03 + 3 1.05630E-01 1.06369E-01 + 4 2.94319E-03 -2.77707E-02 +4 0 *********** SCCC-leu-arg + 1 -4.84492E-01 1.24026E-01 + 2 -2.41674E-01 1.50040E-01 + 3 7.75272E-03 1.12210E-01 + 4 -2.47593E-02 -6.27088E-02 +4 0 *********** SCCC-leu-lys + 1 -4.71699E-01 6.92459E-02 + 2 -2.22373E-01 1.85162E-01 + 3 8.73867E-03 1.19745E-01 + 4 -2.71969E-02 -7.09850E-02 +4 0 *********** SCCC-leu-pro + 1 -7.44731E-01 2.85611E-01 + 2 -5.87121E-01 -2.89125E-01 + 3 1.11616E-01 2.21559E-01 + 4 -2.15154E-02 3.19252E-02 +4 0 *********** SCCC-val-cys + 1 -6.37671E-01 4.29531E-01 + 2 -3.54652E-01 -9.45011E-02 + 3 1.30803E-01 5.39195E-02 + 4 1.68066E-02 -5.89187E-03 +4 0 *********** SCCC-val-met + 1 -5.19785E-01 2.30211E-01 + 2 -2.02858E-01 5.02491E-02 + 3 3.89614E-02 5.37683E-02 + 4 1.11168E-02 -3.69718E-02 +4 0 *********** SCCC-val-phe + 1 -5.44730E-01 2.00795E-01 + 2 -2.15635E-01 3.21726E-02 + 3 4.76527E-02 7.31636E-02 + 4 1.53060E-02 -4.12280E-02 +4 0 *********** SCCC-val-ile + 1 -5.37729E-01 3.36320E-01 + 2 -2.39123E-01 3.72545E-02 + 3 6.13247E-02 2.26126E-02 + 4 6.42153E-03 -2.79011E-02 +4 0 *********** SCCC-val-leu + 1 -5.08982E-01 1.69477E-01 + 2 -1.85919E-01 8.01706E-02 + 3 3.52565E-02 6.27795E-02 + 4 1.04221E-02 -4.18706E-02 +4 0 *********** SCCC-val-val + 1 -5.22276E-01 2.71776E-01 + 2 -2.11599E-01 5.73754E-02 + 3 4.72046E-02 3.69249E-02 + 4 6.29363E-03 -3.41850E-02 +4 0 *********** SCCC-val-trp + 1 -5.61184E-01 2.64153E-01 + 2 -2.34313E-01 -3.03607E-04 + 3 5.74963E-02 6.30770E-02 + 4 1.37481E-02 -3.39654E-02 +4 0 *********** SCCC-val-tyr + 1 -5.41140E-01 2.02967E-01 + 2 -2.14128E-01 3.53404E-02 + 3 4.65146E-02 7.12986E-02 + 4 1.48945E-02 -4.10807E-02 +4 0 *********** SCCC-val-ala + 1 -4.63528E-01 1.08009E-01 + 2 -1.37427E-01 1.04421E-01 + 3 1.47077E-02 6.60091E-02 + 4 1.01403E-02 -3.82779E-02 +4 0 *********** SCCC-val-gly + 1 7.80222E-01 5.62809E-01 + 2 4.98015E-01 -5.06927E-02 + 3 1.96403E-01 1.85531E-01 + 4 5.49617E-02 3.22318E-02 +4 0 *********** SCCC-val-thr + 1 -5.36024E-01 2.87204E-01 + 2 -2.23081E-01 -2.57248E-02 + 3 4.58625E-02 5.62526E-02 + 4 1.49919E-02 -2.83341E-02 +4 0 *********** SCCC-val-ser + 1 -7.36521E-01 5.92936E-01 + 2 -4.71167E-01 -2.09715E-01 + 3 2.46981E-01 3.63319E-02 + 4 2.49886E-03 7.07794E-02 +4 0 *********** SCCC-val-gln + 1 -5.67291E-01 3.71453E-01 + 2 -2.74806E-01 -2.75425E-02 + 3 7.39046E-02 4.04525E-02 + 4 1.46551E-02 -2.27218E-02 +4 0 *********** SCCC-val-asn + 1 -6.64590E-01 5.01935E-01 + 2 -3.89259E-01 -1.62453E-01 + 3 1.66000E-01 5.45842E-02 + 4 9.89117E-03 2.04990E-02 +4 0 *********** SCCC-val-glu + 1 -5.89071E-01 3.85900E-01 + 2 -3.02715E-01 -3.38776E-02 + 3 9.27025E-02 4.14834E-02 + 4 1.51151E-02 -2.06967E-02 +4 0 *********** SCCC-val-asp + 1 -6.27245E-01 5.48540E-01 + 2 -3.72164E-01 -1.46947E-01 + 3 1.39515E-01 2.80768E-02 + 4 1.64719E-02 1.88088E-02 +4 0 *********** SCCC-val-his + 1 -6.59237E-01 4.70083E-01 + 2 -3.71977E-01 -1.13978E-01 + 3 1.50304E-01 3.90954E-02 + 4 1.44891E-02 8.97853E-03 +4 0 *********** SCCC-val-arg + 1 -4.97016E-01 2.25840E-01 + 2 -1.78561E-01 6.55208E-02 + 3 2.88421E-02 4.79617E-02 + 4 7.81065E-03 -3.59868E-02 +4 0 *********** SCCC-val-lys + 1 -4.80377E-01 1.69852E-01 + 2 -1.56685E-01 9.80185E-02 + 3 2.38504E-02 5.07570E-02 + 4 5.44637E-03 -3.75260E-02 +4 0 *********** SCCC-val-pro + 1 -9.65053E-01 6.96480E-01 + 2 -4.20317E-01 -5.55247E-01 + 3 3.34534E-01 1.03603E-01 + 4 -1.90510E-01 1.26764E-01 +4 0 *********** SCCC-trp-cys + 1 -2.78524E-01 4.85646E-01 + 2 6.41275E-02 -2.16323E-01 + 3 3.18075E-02 -2.93624E-02 + 4 -2.22648E-02 7.05087E-03 +4 0 *********** SCCC-trp-met + 1 -2.30591E-01 4.06685E-01 + 2 3.77207E-02 -1.78384E-01 + 3 1.43886E-02 -4.18351E-02 + 4 -1.23092E-02 4.18442E-03 +4 0 *********** SCCC-trp-phe + 1 -2.60440E-01 4.03440E-01 + 2 5.68400E-02 -1.80060E-01 + 3 1.15195E-02 -3.96156E-02 + 4 -1.25504E-02 3.13314E-03 +4 0 *********** SCCC-trp-ile + 1 -2.16552E-01 4.53965E-01 + 2 2.09254E-02 -1.95954E-01 + 3 2.14445E-02 -3.54838E-02 + 4 -1.43223E-02 6.53411E-03 +4 0 *********** SCCC-trp-leu + 1 -2.39189E-01 3.84951E-01 + 2 4.15813E-02 -1.76380E-01 + 3 6.21918E-03 -4.42101E-02 + 4 -1.02856E-02 3.23994E-03 +4 0 *********** SCCC-trp-val + 1 -2.20970E-01 4.27583E-01 + 2 2.66601E-02 -1.87827E-01 + 3 1.61804E-02 -3.85142E-02 + 4 -1.25531E-02 4.99406E-03 +4 0 *********** SCCC-trp-trp + 1 -2.54225E-01 4.25270E-01 + 2 5.31925E-02 -1.83758E-01 + 3 1.94121E-02 -3.58574E-02 + 4 -1.48848E-02 3.88371E-03 +4 0 *********** SCCC-trp-tyr + 1 -2.56868E-01 4.03337E-01 + 2 5.45916E-02 -1.79887E-01 + 3 1.15892E-02 -4.02659E-02 + 4 -1.24425E-02 3.36618E-03 +4 0 *********** SCCC-trp-ala + 1 -2.17129E-01 3.33640E-01 + 2 3.23038E-02 -1.51703E-01 + 3 -1.01237E-03 -5.25382E-02 + 4 -6.86667E-03 2.97654E-03 +4 0 *********** SCCC-trp-gly + 1 5.94221E-01 1.67050E-01 + 2 6.49413E-02 2.51562E-01 + 3 4.24071E-02 2.99356E-02 + 4 7.25430E-04 2.69304E-02 +4 0 *********** SCCC-trp-thr + 1 -2.22689E-01 4.05291E-01 + 2 4.89623E-02 -1.57996E-01 + 3 2.17295E-02 -4.04462E-02 + 4 -1.10784E-02 5.11588E-03 +4 0 *********** SCCC-trp-ser + 1 -3.09857E-01 5.25488E-01 + 2 7.36706E-02 -2.46687E-01 + 3 4.02618E-02 -1.84896E-02 + 4 -2.98467E-02 7.31333E-03 +4 0 *********** SCCC-trp-gln + 1 -2.30145E-01 4.56534E-01 + 2 3.82070E-02 -1.90604E-01 + 3 2.79157E-02 -3.82039E-02 + 4 -1.71306E-02 7.82471E-03 +4 0 *********** SCCC-trp-asn + 1 -2.69658E-01 4.83847E-01 + 2 6.85080E-02 -2.04815E-01 + 3 3.21313E-02 -3.18899E-02 + 4 -2.04228E-02 7.53084E-03 +4 0 *********** SCCC-trp-glu + 1 -2.49321E-01 4.72181E-01 + 2 4.47376E-02 -2.05998E-01 + 3 2.81910E-02 -3.45353E-02 + 4 -1.92147E-02 7.74112E-03 +4 0 *********** SCCC-trp-asp + 1 -2.19803E-01 4.83941E-01 + 2 3.98107E-02 -1.88327E-01 + 3 3.78892E-02 -4.46591E-02 + 4 -1.94208E-02 1.40890E-02 +4 0 *********** SCCC-trp-his + 1 -2.83887E-01 5.00226E-01 + 2 6.19914E-02 -2.25158E-01 + 3 3.72174E-02 -2.30486E-02 + 4 -2.49218E-02 6.60551E-03 +4 0 *********** SCCC-trp-arg + 1 -2.09871E-01 3.95271E-01 + 2 2.57150E-02 -1.69532E-01 + 3 1.21004E-02 -4.50086E-02 + 4 -1.03571E-02 4.93005E-03 +4 0 *********** SCCC-trp-lys + 1 -2.12544E-01 3.71164E-01 + 2 2.58459E-02 -1.66757E-01 + 3 5.22659E-03 -4.62493E-02 + 4 -8.27350E-03 3.41783E-03 +4 0 *********** SCCC-trp-pro + 1 -4.42199E-01 5.02993E-01 + 2 1.65099E-01 -2.50806E-01 + 3 5.62381E-02 -9.12310E-03 + 4 -3.65576E-02 2.98371E-03 +4 0 *********** SCCC-tyr-cys + 1 -4.45048E-01 3.51850E-01 + 2 -1.56000E-01 -2.07395E-01 + 3 4.54257E-02 -1.13902E-01 + 4 -2.94059E-02 1.01806E-02 +4 0 *********** SCCC-tyr-met + 1 -3.59076E-01 2.42112E-01 + 2 -1.24780E-01 -1.04515E-01 + 3 -7.86907E-03 -1.11506E-01 + 4 -4.63654E-03 -1.08826E-02 +4 0 *********** SCCC-tyr-phe + 1 -3.77667E-01 2.25542E-01 + 2 -1.12647E-01 -1.16054E-01 + 3 -5.00073E-03 -1.11364E-01 + 4 -1.03726E-02 -1.09456E-02 +4 0 *********** SCCC-tyr-ile + 1 -3.72246E-01 3.08265E-01 + 2 -1.52206E-01 -1.24337E-01 + 3 -4.21208E-04 -1.07332E-01 + 4 -2.98009E-03 -1.72568E-03 +4 0 *********** SCCC-tyr-leu + 1 -3.48424E-01 2.08197E-01 + 2 -1.17477E-01 -8.54272E-02 + 3 -2.08894E-02 -1.14484E-01 + 4 -2.97589E-03 -1.22439E-02 +4 0 *********** SCCC-tyr-val + 1 -3.60127E-01 2.70511E-01 + 2 -1.38881E-01 -1.07027E-01 + 3 -9.07811E-03 -1.09077E-01 + 4 -1.42119E-03 -6.39666E-03 +4 0 *********** SCCC-tyr-trp + 1 -3.90987E-01 2.59420E-01 + 2 -1.19812E-01 -1.36990E-01 + 3 8.92199E-03 -1.06309E-01 + 4 -1.31699E-02 -8.39469E-03 +4 0 *********** SCCC-tyr-tyr + 1 -3.74966E-01 2.26930E-01 + 2 -1.14291E-01 -1.14163E-01 + 3 -5.85492E-03 -1.11965E-01 + 4 -9.72865E-03 -1.08598E-02 +4 0 *********** SCCC-tyr-ala + 1 -3.12234E-01 1.57801E-01 + 2 -1.01142E-01 -5.08100E-02 + 3 -3.20892E-02 -1.13819E-01 + 4 -3.03066E-04 -1.71860E-02 +4 0 *********** SCCC-tyr-gly + 1 5.21249E-01 3.73505E-01 + 2 2.77449E-01 1.38874E-01 + 3 1.28523E-01 -1.16458E-02 + 4 2.12469E-02 4.66123E-02 +4 0 *********** SCCC-tyr-thr + 1 -3.74902E-01 2.58212E-01 + 2 -1.11953E-01 -1.38220E-01 + 3 1.84392E-02 -1.01615E-01 + 4 -1.27215E-02 -6.08377E-03 +4 0 *********** SCCC-tyr-ser + 1 -4.90127E-01 4.11518E-01 + 2 -1.80164E-01 -2.59300E-01 + 3 7.59210E-02 -1.14620E-01 + 4 -4.35756E-02 2.91465E-02 +4 0 *********** SCCC-tyr-gln + 1 -3.96272E-01 3.19344E-01 + 2 -1.46228E-01 -1.57896E-01 + 3 2.24448E-02 -1.10761E-01 + 4 -1.60657E-02 -1.82447E-03 +4 0 *********** SCCC-tyr-asn + 1 -4.55058E-01 3.69713E-01 + 2 -1.55377E-01 -2.29677E-01 + 3 6.06865E-02 -1.10740E-01 + 4 -3.66774E-02 1.57932E-02 +4 0 *********** SCCC-tyr-glu + 1 -4.11987E-01 3.32970E-01 + 2 -1.54730E-01 -1.70628E-01 + 3 2.47803E-02 -1.14047E-01 + 4 -1.83778E-02 2.69377E-03 +4 0 *********** SCCC-tyr-asp + 1 -4.27679E-01 3.89628E-01 + 2 -1.67273E-01 -2.13504E-01 + 3 5.99795E-02 -1.17236E-01 + 4 -3.51338E-02 1.27111E-02 +4 0 *********** SCCC-tyr-his + 1 -4.57549E-01 3.69384E-01 + 2 -1.61130E-01 -2.19712E-01 + 3 5.49814E-02 -1.08614E-01 + 4 -3.01313E-02 1.46920E-02 +4 0 *********** SCCC-tyr-arg + 1 -3.40333E-01 2.35484E-01 + 2 -1.23496E-01 -8.78982E-02 + 3 -1.48072E-02 -1.09426E-01 + 4 -2.20178E-03 -1.20122E-02 +4 0 *********** SCCC-tyr-lys + 1 -3.25541E-01 2.02599E-01 + 2 -1.17571E-01 -6.65914E-02 + 3 -2.65377E-02 -1.10293E-01 + 4 2.04292E-03 -1.28717E-02 +4 0 *********** SCCC-tyr-pro + 1 -5.63016E-01 3.51117E-01 + 2 -8.02641E-02 -3.73003E-01 + 3 1.39426E-01 -1.23307E-01 + 4 -8.75532E-02 -7.51550E-02 +4 0 *********** SCCC-ala-cys + 1 -3.77726E-01 5.98890E-01 + 2 -2.97365E-01 1.52563E-01 + 3 2.45306E-01 9.87104E-02 + 4 -3.32744E-02 -4.90398E-03 +4 0 *********** SCCC-ala-met + 1 -3.37099E-01 4.08982E-01 + 2 -1.14201E-01 1.59266E-01 + 3 2.01176E-01 1.30610E-01 + 4 -4.51059E-02 1.97629E-03 +4 0 *********** SCCC-ala-phe + 1 -3.77173E-01 3.94631E-01 + 2 -1.44796E-01 1.47119E-01 + 3 2.25901E-01 1.43875E-01 + 4 -4.94759E-02 -8.09483E-03 +4 0 *********** SCCC-ala-ile + 1 -3.08743E-01 5.00302E-01 + 2 -1.42373E-01 1.83090E-01 + 3 1.90801E-01 8.07317E-02 + 4 -3.96607E-02 1.15764E-02 +4 0 *********** SCCC-ala-leu + 1 -3.52027E-01 3.52741E-01 + 2 -9.00989E-02 1.67136E-01 + 3 2.21634E-01 1.37574E-01 + 4 -5.19605E-02 -2.58277E-03 +4 0 *********** SCCC-ala-val + 1 -3.20525E-01 4.42837E-01 + 2 -1.13915E-01 1.75920E-01 + 3 1.97451E-01 1.03258E-01 + 4 -4.55199E-02 9.28782E-03 +4 0 *********** SCCC-ala-trp + 1 -3.65472E-01 4.53849E-01 + 2 -1.72051E-01 1.40110E-01 + 3 2.07740E-01 1.29915E-01 + 4 -4.16369E-02 -2.77301E-03 +4 0 *********** SCCC-ala-tyr + 1 -3.72513E-01 3.94795E-01 + 2 -1.40660E-01 1.49201E-01 + 3 2.24346E-01 1.43019E-01 + 4 -4.93708E-02 -7.27975E-03 +4 0 *********** SCCC-ala-ala + 1 -3.35311E-01 2.89927E-01 + 2 -3.40832E-02 1.42388E-01 + 3 1.94384E-01 1.32260E-01 + 4 -4.40129E-02 6.83620E-03 +4 0 *********** SCCC-ala-gly + 1 8.22151E-01 1.90559E-01 + 2 2.80038E-01 -3.33499E-01 + 3 1.83010E-01 1.85465E-01 + 4 1.76027E-02 1.47276E-02 +4 0 *********** SCCC-ala-thr + 1 -3.33347E-01 4.61786E-01 + 2 -1.71559E-01 1.22081E-01 + 3 1.67931E-01 1.38621E-01 + 4 -3.43815E-02 -4.49115E-03 +4 0 *********** SCCC-ala-ser + 1 -4.06949E-01 7.14967E-01 + 2 -4.06057E-01 1.53751E-01 + 3 2.89739E-01 4.70485E-02 + 4 -1.53989E-02 3.02970E-03 +4 0 *********** SCCC-ala-gln + 1 -3.26276E-01 5.37287E-01 + 2 -2.01614E-01 1.55365E-01 + 3 1.92868E-01 1.08395E-01 + 4 -3.12948E-02 -7.08043E-05 +4 0 *********** SCCC-ala-asn + 1 -3.75404E-01 6.51825E-01 + 2 -3.45384E-01 1.30874E-01 + 3 2.45000E-01 9.04840E-02 + 4 -2.17245E-02 -7.23659E-05 +4 0 *********** SCCC-ala-glu + 1 -3.43866E-01 5.54211E-01 + 2 -2.28051E-01 1.66137E-01 + 3 2.18724E-01 9.82461E-02 + 4 -3.50013E-02 -1.14697E-03 +4 0 *********** SCCC-ala-asp + 1 -3.12738E-01 6.68777E-01 + 2 -3.05225E-01 1.41344E-01 + 3 1.92434E-01 9.72087E-02 + 4 -9.11393E-03 -8.32133E-03 +4 0 *********** SCCC-ala-his + 1 -3.76833E-01 6.34999E-01 + 2 -3.15185E-01 1.55491E-01 + 3 2.33508E-01 7.55190E-02 + 4 -2.55150E-02 -1.56111E-03 +4 0 *********** SCCC-ala-arg + 1 -3.16390E-01 3.97000E-01 + 2 -8.43265E-02 1.56751E-01 + 3 1.90132E-01 1.26901E-01 + 4 -4.23054E-02 7.02945E-03 +4 0 *********** SCCC-ala-lys + 1 -3.22229E-01 3.43068E-01 + 2 -5.16360E-02 1.65308E-01 + 3 1.99295E-01 1.28740E-01 + 4 -4.76730E-02 7.50734E-03 +4 0 *********** SCCC-ala-pro + 1 -5.56238E-01 6.96095E-01 + 2 -5.44022E-01 4.66789E-04 + 3 3.39968E-01 2.04296E-01 + 4 -8.56865E-03 7.00255E-02 +4 0 *********** SCCC-gly-cys 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-met +4 0 *********** SCCC-gly-met 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-phe +4 0 *********** SCCC-gly-phe 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-ile +4 0 *********** SCCC-gly-ile 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-leu +4 0 *********** SCCC-gly-leu 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-val +4 0 *********** SCCC-gly-val 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-trp +4 0 *********** SCCC-gly-trp 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-tyr +4 0 *********** SCCC-gly-tyr 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-ala +4 0 *********** SCCC-gly-ala 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-gly +4 0 *********** SCCC-gly-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-thr +4 0 *********** SCCC-gly-thr 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-ser +4 0 *********** SCCC-gly-ser 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-gln +4 0 *********** SCCC-gly-gln 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-asn +4 0 *********** SCCC-gly-asn 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-glu +4 0 *********** SCCC-gly-glu 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-asp +4 0 *********** SCCC-gly-asp 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-his +4 0 *********** SCCC-gly-his 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-arg +4 0 *********** SCCC-gly-arg 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-lys +4 0 *********** SCCC-gly-lys 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-gly-pro +4 0 *********** SCCC-gly-pro 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCC-thr-cys - 1 8.32563E-01 8.08879E-01 - 2 3.57328E-01 9.78401E-02 - 3 -3.63137E-01 -9.70564E-03 - 4 2.66765E-01 1.17309E-01 - 5 -4.37874E-01 3.16611E-02 - 6 1.16901E-01 4.67637E-02 -6 0 *********** SCCC-thr-met - 1 5.98636E-01 6.99714E-01 - 2 3.33001E-01 2.93033E-01 - 3 -4.75809E-01 1.82632E-01 - 4 2.24419E-01 1.68548E-01 - 5 -5.07322E-01 5.23455E-02 - 6 1.03476E-01 3.73493E-02 -6 0 *********** SCCC-thr-phe - 1 5.88356E-01 7.88856E-01 - 2 2.66394E-01 2.79391E-01 - 3 -4.74637E-01 1.30112E-01 - 4 2.42054E-01 1.54923E-01 - 5 -4.92848E-01 5.25536E-02 - 6 1.05678E-01 4.26401E-02 -6 0 *********** SCCC-thr-ile - 1 7.05281E-01 5.48646E-01 - 2 4.38507E-01 3.15510E-01 - 3 -4.98788E-01 2.27750E-01 - 4 2.33374E-01 1.75804E-01 - 5 -5.34601E-01 6.37072E-02 - 6 1.07677E-01 3.65862E-02 -6 0 *********** SCCC-thr-leu - 1 5.86404E-01 7.78484E-01 - 2 2.55581E-01 3.74103E-01 - 3 -5.38578E-01 2.01393E-01 - 4 2.20606E-01 1.65948E-01 - 5 -5.30680E-01 5.31875E-02 - 6 1.00590E-01 3.45381E-02 -6 0 *********** SCCC-thr-val - 1 6.43916E-01 6.00922E-01 - 2 3.87998E-01 3.60398E-01 - 3 -5.24131E-01 2.36106E-01 - 4 2.33285E-01 1.74430E-01 - 5 -5.51531E-01 6.30644E-02 - 6 1.05033E-01 3.86181E-02 -6 0 *********** SCCC-thr-trp - 1 5.96859E-01 6.90340E-01 - 2 3.32129E-01 2.02591E-01 - 3 -4.29449E-01 1.03608E-01 - 4 2.61626E-01 1.41779E-01 - 5 -4.68141E-01 4.37905E-02 - 6 1.18551E-01 3.49514E-02 -6 0 *********** SCCC-thr-tyr - 1 5.83316E-01 7.80132E-01 - 2 2.70011E-01 2.73516E-01 - 3 -4.70458E-01 1.29151E-01 - 4 2.44468E-01 1.54790E-01 - 5 -4.91058E-01 5.21678E-02 - 6 1.06702E-01 4.47762E-02 -6 0 *********** SCCC-thr-ala - 1 3.97083E-01 6.93290E-01 - 2 2.70774E-01 2.83717E-01 - 3 -4.66583E-01 1.71510E-01 - 4 2.36669E-01 1.50950E-01 - 5 -4.88763E-01 3.86267E-02 - 6 1.08873E-01 3.85994E-02 -6 0 *********** SCCC-thr-gly - 1 -1.02721E+00 -1.33067E+00 - 2 4.63522E-01 -3.81224E-01 - 3 -5.76703E-01 -1.14932E-01 - 4 3.20096E-01 -1.40888E-01 - 5 -5.62349E-01 -4.72779E-02 - 6 1.30272E-01 -1.29983E-01 -6 0 *********** SCCC-thr-thr - 1 5.48269E-01 8.35271E-01 - 2 1.54579E-01 3.26590E-01 - 3 -5.77112E-01 7.37547E-02 - 4 2.21575E-01 9.24808E-02 - 5 -4.71171E-01 4.35522E-02 - 6 1.05411E-01 3.62209E-02 -6 0 *********** SCCC-thr-ser - 1 1.32606E+00 8.98733E-01 - 2 3.98753E-01 8.37870E-02 - 3 -4.00202E-01 -2.03287E-01 - 4 3.92374E-01 -7.12615E-03 - 5 -4.15711E-01 3.72993E-02 - 6 1.28295E-01 5.38160E-02 -6 0 *********** SCCC-thr-gln - 1 6.85037E-01 6.82197E-01 - 2 4.02586E-01 1.74420E-01 - 3 -3.92886E-01 1.06238E-01 - 4 2.41866E-01 1.46791E-01 - 5 -4.60859E-01 3.95459E-02 - 6 1.13622E-01 4.29170E-02 -6 0 *********** SCCC-thr-asn - 1 6.57885E-01 8.63875E-01 - 2 3.75405E-01 -6.01477E-02 - 3 -2.04212E-01 -9.19281E-02 - 4 2.58741E-01 9.43649E-02 - 5 -3.65557E-01 -1.76104E-02 - 6 1.21870E-01 2.97593E-02 -6 0 *********** SCCC-thr-glu - 1 7.75619E-01 7.38694E-01 - 2 3.83901E-01 2.13260E-01 - 3 -4.24967E-01 1.01456E-01 - 4 2.43435E-01 1.45638E-01 - 5 -4.77337E-01 4.62659E-02 - 6 1.10827E-01 3.10636E-02 -6 0 *********** SCCC-thr-asp - 1 6.23849E-01 1.01012E+00 - 2 1.67001E-01 1.37058E-01 - 3 -3.77943E-01 -2.15966E-02 - 4 2.47393E-01 1.48768E-01 - 5 -4.45190E-01 5.06968E-02 - 6 9.20057E-02 5.77854E-02 -6 0 *********** SCCC-thr-his - 1 1.00870E+00 8.73694E-01 - 2 4.69437E-01 1.29476E-01 - 3 -3.08284E-01 3.06236E-03 - 4 2.55697E-01 1.03148E-01 - 5 -4.08824E-01 1.28049E-02 - 6 1.16857E-01 5.43271E-02 -6 0 *********** SCCC-thr-arg - 1 5.58705E-01 7.08321E-01 - 2 3.18998E-01 3.26964E-01 - 3 -4.86797E-01 1.97854E-01 - 4 2.26461E-01 1.65600E-01 - 5 -5.12786E-01 5.03267E-02 - 6 1.02765E-01 3.93492E-02 -6 0 *********** SCCC-thr-lys - 1 5.26444E-01 7.17485E-01 - 2 3.21766E-01 3.44961E-01 - 3 -4.86557E-01 2.13152E-01 - 4 2.11916E-01 1.71711E-01 - 5 -5.17160E-01 5.24634E-02 - 6 9.62397E-02 4.47782E-02 -6 0 *********** SCCC-thr-pro - 1 -4.91137E+01 1.05163E+01 - 2 3.95211E+01 -2.26299E+01 - 3 -2.51407E+01 2.52838E+01 - 4 1.27288E+01 -2.25806E+01 - 5 -3.01432E+00 1.27718E+01 - 6 -5.89347E-02 4.71121E+01 -6 0 *********** SCCC-ser-cys - 1 5.96568E-02 -2.64486E-02 - 2 2.90314E-01 -1.77525E-01 - 3 1.08183E-02 -3.16420E-01 - 4 -3.03842E-01 2.44837E-01 - 5 1.45360E-01 -1.48637E-01 - 6 -1.71990E-01 -3.94255E-01 -6 0 *********** SCCC-ser-met - 1 3.82460E-02 -6.50637E-04 - 2 1.30530E-01 -9.03176E-02 - 3 -3.07079E-02 -2.20618E-01 - 4 -2.09057E-01 2.45648E-01 - 5 1.08448E-01 -9.65036E-02 - 6 -1.20940E-01 -3.24224E-01 -6 0 *********** SCCC-ser-phe - 1 3.16874E-02 1.51406E-02 - 2 1.49908E-01 -1.02225E-01 - 3 -1.21842E-02 -2.21147E-01 - 4 -2.15510E-01 2.47439E-01 - 5 1.17487E-01 -1.03605E-01 - 6 -1.24396E-01 -3.29061E-01 -6 0 *********** SCCC-ser-ile - 1 8.02785E-02 -4.88144E-02 - 2 7.19947E-02 -1.07412E-01 - 3 -6.19658E-02 -2.40820E-01 - 4 -1.90729E-01 2.23428E-01 - 5 8.67548E-02 -8.83213E-02 - 6 -1.12671E-01 -3.16937E-01 -6 0 *********** SCCC-ser-leu - 1 3.61863E-02 1.15400E-02 - 2 8.20527E-02 -1.02535E-01 - 3 -2.80915E-02 -2.03699E-01 - 4 -1.93852E-01 2.57197E-01 - 5 1.03572E-01 -9.02309E-02 - 6 -1.09038E-01 -3.06033E-01 -6 0 *********** SCCC-ser-val - 1 6.76412E-02 -2.87681E-02 - 2 5.10756E-02 -9.39284E-02 - 3 -5.22726E-02 -2.22931E-01 - 4 -1.71271E-01 2.19417E-01 - 5 8.62457E-02 -8.65418E-02 - 6 -1.09418E-01 -3.08644E-01 -6 0 *********** SCCC-ser-trp - 1 3.99646E-02 -8.68878E-04 - 2 1.70158E-01 -1.03379E-01 - 3 -1.51019E-02 -2.36384E-01 - 4 -2.20868E-01 2.37546E-01 - 5 1.19729E-01 -1.07667E-01 - 6 -1.31324E-01 -3.35997E-01 -6 0 *********** SCCC-ser-tyr - 1 3.14511E-02 1.47403E-02 - 2 1.49614E-01 -1.01222E-01 - 3 -1.25592E-02 -2.20533E-01 - 4 -2.14980E-01 2.47535E-01 - 5 1.17541E-01 -1.03255E-01 - 6 -1.24167E-01 -3.19233E-01 -6 0 *********** SCCC-ser-ala - 1 1.59316E-03 3.25206E-02 - 2 1.02072E-01 -3.08049E-02 - 3 -3.74334E-02 -1.70457E-01 - 4 -1.86500E-01 2.46005E-01 - 5 9.38317E-02 -8.28787E-02 - 6 -1.10836E-01 -3.06507E-01 -6 0 *********** SCCC-ser-gly - 1 -6.91339E-01 -3.35750E-01 - 2 3.48382E-01 1.28857E-01 - 3 3.87594E-02 -2.88128E-02 - 4 -4.67894E-02 6.29824E-02 - 5 7.48372E-02 -3.80196E-02 - 6 -8.72946E-02 -1.89737E-01 -6 0 *********** SCCC-ser-thr - 1 4.00985E-02 2.34336E-02 - 2 1.20183E-01 -1.09421E-01 - 3 -2.72808E-02 -2.17048E-01 - 4 -2.20068E-01 2.04931E-01 - 5 9.42640E-02 -9.75846E-02 - 6 -1.09821E-01 -2.85694E-01 -6 0 *********** SCCC-ser-ser - 1 1.40588E-01 -7.79212E-02 - 2 2.20739E-01 -3.38745E-01 - 3 1.47935E-02 -3.73264E-01 - 4 -3.28036E-01 2.86341E-01 - 5 1.30602E-01 -1.57721E-01 - 6 -1.54242E-01 -4.10916E-01 -6 0 *********** SCCC-ser-gln - 1 4.36549E-02 -1.44905E-02 - 2 2.21604E-01 -1.04888E-01 - 3 -1.64046E-02 -2.63291E-01 - 4 -2.47573E-01 2.34899E-01 - 5 1.26273E-01 -1.18725E-01 - 6 -1.47698E-01 -3.55301E-01 -6 0 *********** SCCC-ser-asn - 1 -1.59205E-02 -4.55770E-03 - 2 4.53040E-01 -6.12706E-02 - 3 2.02264E-02 -3.29615E-01 - 4 -3.37749E-01 2.05347E-01 - 5 1.87789E-01 -1.71679E-01 - 6 -2.24535E-01 -4.28821E-01 -6 0 *********** SCCC-ser-glu - 1 6.26798E-02 -2.02219E-02 - 2 2.08694E-01 -1.43014E-01 - 3 -8.43012E-03 -2.77504E-01 - 4 -2.49906E-01 2.37234E-01 - 5 1.25206E-01 -1.23453E-01 - 6 -1.45452E-01 -3.64876E-01 -6 0 *********** SCCC-ser-asp - 1 -2.06605E-03 2.20246E-02 - 2 3.12050E-01 -1.03313E-01 - 3 1.57789E-02 -2.66623E-01 - 4 -2.98573E-01 2.62920E-01 - 5 1.65979E-01 -1.38166E-01 - 6 -1.67273E-01 -3.84371E-01 -6 0 *********** SCCC-ser-his - 1 6.08383E-02 -3.57776E-02 - 2 3.54080E-01 -1.64782E-01 - 3 1.17786E-02 -3.49443E-01 - 4 -3.33582E-01 2.29328E-01 - 5 1.46423E-01 -1.66063E-01 - 6 -1.93310E-01 -4.16547E-01 -6 0 *********** SCCC-ser-arg - 1 3.00992E-02 8.83367E-03 - 2 1.06994E-01 -6.99820E-02 - 3 -3.25076E-02 -2.03833E-01 - 4 -1.91898E-01 2.46992E-01 - 5 1.04150E-01 -8.99912E-02 - 6 -1.12257E-01 -3.22987E-01 -6 0 *********** SCCC-ser-lys - 1 2.12652E-02 1.82776E-02 - 2 1.10454E-01 -4.58432E-02 - 3 -3.63510E-02 -1.93235E-01 - 4 -1.88380E-01 2.35245E-01 - 5 9.60389E-02 -8.79188E-02 - 6 -1.13128E-01 -3.11062E-01 -6 0 *********** SCCC-ser-pro - 1 -5.17468E+01 1.34634E+01 - 2 4.14445E+01 -2.37927E+01 - 3 -2.70753E+01 2.77597E+01 - 4 1.37519E+01 -2.34356E+01 - 5 -3.50940E+00 1.34343E+01 - 6 1.01337E-01 5.09372E+01 -6 0 *********** SCCC-gln-cys - 1 6.19920E-01 8.13881E-01 - 2 1.49287E-01 -1.64915E-01 - 3 -5.69623E-02 -9.08789E-02 - 4 1.46020E-02 1.04750E-01 - 5 -1.40402E-01 -4.99878E-02 - 6 2.49452E-02 3.03150E-02 -6 0 *********** SCCC-gln-met - 1 5.05788E-01 7.24826E-01 - 2 3.66015E-02 9.02199E-02 - 3 -2.36417E-01 2.97539E-02 - 4 2.11385E-02 1.07834E-01 - 5 -1.63119E-01 -9.81862E-03 - 6 2.16788E-02 2.12837E-02 -6 0 *********** SCCC-gln-phe - 1 4.70961E-01 7.98361E-01 - 2 2.54748E-03 3.76038E-02 - 3 -1.85176E-01 7.79596E-03 - 4 1.89187E-02 1.37878E-01 - 5 -1.74129E-01 -1.37478E-02 - 6 2.25815E-02 1.98994E-02 -6 0 *********** SCCC-gln-ile - 1 6.28377E-01 6.04000E-01 - 2 6.35174E-02 1.33723E-01 - 3 -2.97090E-01 1.34064E-02 - 4 4.98742E-02 6.90106E-02 - 5 -1.66040E-01 -8.02895E-03 - 6 3.69449E-02 5.56713E-03 -6 0 *********** SCCC-gln-leu - 1 4.72890E-01 7.79488E-01 - 2 -6.28442E-02 1.03885E-01 - 3 -2.51321E-01 2.08490E-02 - 4 3.39730E-02 1.24225E-01 - 5 -1.76517E-01 -4.80265E-03 - 6 2.23859E-02 1.71108E-02 -6 0 *********** SCCC-gln-val - 1 5.74721E-01 6.46458E-01 - 2 1.06278E-02 1.57654E-01 - 3 -2.97707E-01 2.43488E-02 - 4 4.86666E-02 8.12344E-02 - 5 -1.80013E-01 -8.52930E-03 - 6 3.68176E-02 4.07321E-03 -6 0 *********** SCCC-gln-trp - 1 5.13153E-01 7.30318E-01 - 2 7.54208E-02 2.21936E-02 - 3 -1.73995E-01 7.50318E-03 - 4 2.11849E-02 1.20679E-01 - 5 -1.64720E-01 -1.74507E-02 - 6 2.51947E-02 1.72030E-02 -6 0 *********** SCCC-gln-tyr - 1 4.70921E-01 7.92874E-01 - 2 6.77366E-03 3.82328E-02 - 3 -1.84698E-01 1.05276E-02 - 4 1.88059E-02 1.38061E-01 - 5 -1.73829E-01 -1.36343E-02 - 6 2.25507E-02 1.36583E-02 -6 0 *********** SCCC-gln-ala - 1 3.69251E-01 7.27444E-01 - 2 6.63929E-03 1.36479E-01 - 3 -2.45551E-01 8.02141E-02 - 4 9.06175E-03 1.28499E-01 - 5 -1.77548E-01 -4.38042E-03 - 6 9.20073E-03 2.85368E-02 -6 0 *********** SCCC-gln-gly - 1 -7.22745E-01 -1.09045E+00 - 2 5.44142E-01 -2.09872E-01 - 3 -2.18223E-01 -1.29760E-01 - 4 2.46786E-01 -8.85457E-02 - 5 -2.13314E-01 -3.32257E-02 - 6 1.01561E-01 -1.39519E-01 -6 0 *********** SCCC-gln-thr - 1 4.22293E-01 8.31313E-01 - 2 -8.32731E-02 4.80400E-02 - 3 -2.35615E-01 -6.42757E-02 - 4 2.22581E-02 1.48531E-01 - 5 -2.21094E-01 -2.36333E-02 - 6 3.54847E-02 -2.75290E-02 -6 0 *********** SCCC-gln-ser - 1 8.69877E-01 8.46565E-01 - 2 7.30682E-02 -3.98258E-01 - 3 4.51137E-02 -3.06602E-01 - 4 5.38263E-02 7.88580E-02 - 5 -2.01244E-01 -1.06450E-01 - 6 3.67810E-02 -1.98634E-02 -6 0 *********** SCCC-gln-gln - 1 5.67770E-01 7.16574E-01 - 2 1.50798E-01 2.45099E-03 - 3 -1.64339E-01 -5.00639E-03 - 4 1.63129E-02 9.22049E-02 - 5 -1.42578E-01 -2.16609E-02 - 6 2.00936E-02 3.52049E-02 -6 0 *********** SCCC-gln-asn - 1 4.62889E-01 8.68838E-01 - 2 3.11602E-01 -2.06151E-01 - 3 3.61334E-02 -5.29737E-02 - 4 -1.11575E-02 1.01190E-01 - 5 -9.44999E-02 -5.65185E-02 - 6 3.78825E-03 6.85606E-02 -6 0 *********** SCCC-gln-glu - 1 6.09398E-01 7.52307E-01 - 2 1.07718E-01 -2.77827E-02 - 3 -1.52611E-01 -4.61129E-02 - 4 3.19422E-02 9.27534E-02 - 5 -1.47599E-01 -2.55141E-02 - 6 2.67408E-02 2.14595E-02 -6 0 *********** SCCC-gln-asp - 1 3.97986E-01 9.69397E-01 - 2 5.71165E-02 -1.68059E-01 - 3 -2.55939E-02 -3.65483E-02 - 4 -3.84171E-02 1.82735E-01 - 5 -1.69647E-01 -6.00285E-02 - 6 1.51944E-02 2.41515E-02 -6 0 *********** SCCC-gln-his - 1 6.88039E-01 8.30782E-01 - 2 2.41703E-01 -1.64020E-01 - 3 -3.34982E-02 -1.27367E-01 - 4 5.09587E-02 6.00642E-02 - 5 -9.87080E-02 -4.28469E-02 - 6 1.53293E-02 5.48758E-02 -6 0 *********** SCCC-gln-arg - 1 4.76559E-01 7.32603E-01 - 2 1.32051E-02 1.26312E-01 - 3 -2.47640E-01 4.30225E-02 - 4 2.92951E-02 1.08682E-01 - 5 -1.69216E-01 -1.01814E-02 - 6 2.00014E-02 1.54620E-02 -6 0 *********** SCCC-gln-lys - 1 4.47638E-01 7.37720E-01 - 2 1.93114E-02 1.55042E-01 - 3 -2.60444E-01 5.62681E-02 - 4 2.06389E-02 1.10199E-01 - 5 -1.72985E-01 -5.46247E-03 - 6 1.69432E-02 2.26239E-02 -6 0 *********** SCCC-gln-pro - 1 -4.27841E+01 9.97581E+00 - 2 3.50155E+01 -1.92289E+01 - 3 -2.18771E+01 2.26068E+01 - 4 1.12115E+01 -1.93011E+01 - 5 -2.67923E+00 1.13642E+01 - 6 -1.44351E-01 4.14659E+01 -6 0 *********** SCCC-asn-cys - 1 7.57387E-01 1.17372E+00 - 2 2.08398E-01 3.61800E-01 - 3 -1.28940E-01 -1.34420E-01 - 4 -3.78568E-01 2.55784E-01 - 5 1.27969E-02 -9.23544E-02 - 6 -2.14845E-01 -2.48316E-01 -6 0 *********** SCCC-asn-met - 1 6.58423E-01 1.08695E+00 - 2 -1.01501E-02 5.41949E-01 - 3 -3.24950E-01 -6.13778E-03 - 4 -3.78494E-01 2.75292E-01 - 5 -2.17686E-02 -4.45267E-02 - 6 -1.80203E-01 -2.28603E-01 -6 0 *********** SCCC-asn-phe - 1 6.04183E-01 1.15616E+00 - 2 -2.22415E-02 4.88891E-01 - 3 -2.74865E-01 -1.35301E-02 - 4 -3.89501E-01 2.94722E-01 - 5 -2.66922E-02 -4.88006E-02 - 6 -1.93140E-01 -2.14603E-01 -6 0 *********** SCCC-asn-ile - 1 8.68767E-01 1.00859E+00 - 2 1.08194E-02 5.96323E-01 - 3 -3.55379E-01 2.69439E-02 - 4 -3.65665E-01 2.69668E-01 - 5 -6.80051E-02 -2.87496E-02 - 6 -1.69257E-01 -2.23131E-01 -6 0 *********** SCCC-asn-leu - 1 6.39806E-01 1.18521E+00 - 2 -1.47182E-01 5.47256E-01 - 3 -3.79392E-01 -2.05691E-02 - 4 -3.87483E-01 2.62638E-01 - 5 -9.68320E-03 -5.49221E-02 - 6 -1.63309E-01 -2.17459E-01 -6 0 *********** SCCC-asn-val - 1 8.01419E-01 1.05188E+00 - 2 -6.25009E-02 6.01031E-01 - 3 -3.69780E-01 3.37962E-02 - 4 -3.66816E-01 2.58004E-01 - 5 -6.44692E-02 -4.02186E-02 - 6 -1.67954E-01 -2.15854E-01 -6 0 *********** SCCC-asn-trp - 1 6.29497E-01 1.04140E+00 - 2 7.64047E-02 4.51765E-01 - 3 -2.25870E-01 -1.59904E-02 - 4 -3.62734E-01 2.90501E-01 - 5 -2.33286E-02 -4.19931E-02 - 6 -1.96059E-01 -2.15681E-01 -6 0 *********** SCCC-asn-tyr - 1 6.03020E-01 1.14475E+00 - 2 -1.42640E-02 4.87177E-01 - 3 -2.71612E-01 -8.62896E-03 - 4 -3.89546E-01 2.98438E-01 - 5 -2.81881E-02 -4.66818E-02 - 6 -1.94007E-01 -2.18886E-01 -6 0 *********** SCCC-asn-ala - 1 4.44178E-01 9.82931E-01 - 2 -3.99901E-02 4.87516E-01 - 3 -3.01729E-01 1.18280E-03 - 4 -3.58125E-01 2.98468E-01 - 5 -1.25165E-02 -3.03695E-02 - 6 -1.78807E-01 -2.23879E-01 -6 0 *********** SCCC-asn-gly - 1 -4.09165E-01 -1.51631E+00 - 2 4.37973E-01 -1.76964E-01 - 3 -2.26521E-01 -1.86394E-01 - 4 2.98630E-02 1.18900E-01 - 5 3.27733E-03 -2.59213E-03 - 6 -1.39487E-02 -3.69516E-01 -6 0 *********** SCCC-asn-thr - 1 4.96208E-01 1.18979E+00 - 2 -2.28681E-01 3.61901E-01 - 3 -2.94898E-01 -2.11223E-01 - 4 -3.14997E-01 1.24589E-01 - 5 3.17801E-02 -9.16300E-02 - 6 -1.27034E-01 -1.86999E-01 -6 0 *********** SCCC-asn-ser - 1 1.23481E+00 1.37669E+00 - 2 1.99543E-01 1.94487E-01 - 3 -1.48591E-02 -3.48656E-01 - 4 -2.78271E-01 1.86041E-01 - 5 5.08018E-02 -1.38951E-01 - 6 -1.77798E-01 -2.50169E-01 -6 0 *********** SCCC-asn-gln - 1 7.05576E-01 1.05754E+00 - 2 1.58314E-01 4.94734E-01 - 3 -2.25017E-01 -3.59773E-02 - 4 -3.65323E-01 2.70171E-01 - 5 -9.78863E-03 -5.55620E-02 - 6 -2.00555E-01 -2.36492E-01 -6 0 *********** SCCC-asn-asn - 1 4.56341E-01 1.06248E+00 - 2 4.15620E-01 2.75930E-01 - 3 3.50941E-02 -1.79722E-01 - 4 -3.60820E-01 2.53045E-01 - 5 8.30759E-02 -1.28723E-01 - 6 -2.35606E-01 -2.85719E-01 -6 0 *********** SCCC-asn-glu - 1 7.87120E-01 1.15846E+00 - 2 1.06329E-01 4.95932E-01 - 3 -2.35554E-01 -5.44747E-02 - 4 -3.71067E-01 2.59159E-01 - 5 -1.40937E-02 -6.53582E-02 - 6 -1.96601E-01 -2.27803E-01 -6 0 *********** SCCC-asn-asp - 1 4.57735E-01 1.29630E+00 - 2 1.08738E-01 3.62424E-01 - 3 -1.16064E-01 -7.77284E-02 - 4 -4.46510E-01 3.50590E-01 - 5 1.34213E-02 -9.38743E-02 - 6 -2.18759E-01 -2.57333E-01 -6 0 *********** SCCC-asn-his - 1 8.95034E-01 1.28940E+00 - 2 2.81060E-01 4.57974E-01 - 3 -1.06631E-01 -1.77331E-01 - 4 -3.43081E-01 2.33512E-01 - 5 4.07713E-02 -1.01495E-01 - 6 -2.10261E-01 -2.74472E-01 -6 0 *********** SCCC-asn-arg - 1 6.23023E-01 1.08801E+00 - 2 -5.19791E-02 5.56089E-01 - 3 -3.36815E-01 6.89070E-03 - 4 -3.67225E-01 2.81556E-01 - 5 -1.55243E-02 -3.76958E-02 - 6 -1.69889E-01 -2.21766E-01 -6 0 *********** SCCC-asn-lys - 1 5.95443E-01 1.09271E+00 - 2 -5.50234E-02 5.88178E-01 - 3 -3.48887E-01 1.39484E-02 - 4 -3.76230E-01 2.72531E-01 - 5 -2.99277E-02 -4.43221E-02 - 6 -1.74704E-01 -2.29840E-01 -6 0 *********** SCCC-asn-pro - 1 -4.36021E+01 9.31235E+00 - 2 3.61388E+01 -2.08332E+01 - 3 -2.29444E+01 2.28950E+01 - 4 1.11539E+01 -2.03052E+01 - 5 -2.99632E+00 1.12710E+01 - 6 -1.81921E-01 4.34059E+01 -6 0 *********** SCCC-glu-cys - 1 3.33512E-01 4.66991E-01 - 2 1.59731E-01 -4.01375E-01 - 3 -3.44602E-02 -1.51384E-01 - 4 5.19689E-03 6.91636E-02 - 5 -1.38117E-01 -6.87922E-02 - 6 2.46165E-02 2.36173E-02 -6 0 *********** SCCC-glu-met - 1 2.56991E-01 4.21078E-01 - 2 4.76280E-02 -1.53929E-01 - 3 -1.55020E-01 -6.06431E-02 - 4 6.80921E-02 8.66971E-02 - 5 -1.32350E-01 -1.54234E-02 - 6 3.03586E-02 1.75688E-02 -6 0 *********** SCCC-glu-phe - 1 2.35017E-01 4.69454E-01 - 2 3.87623E-02 -1.96182E-01 - 3 -1.12899E-01 -6.76006E-02 - 4 5.66148E-02 1.06752E-01 - 5 -1.36615E-01 -2.78645E-02 - 6 3.59205E-02 1.53178E-02 -6 0 *********** SCCC-glu-ile - 1 3.39594E-01 3.25064E-01 - 2 3.06237E-02 -1.22277E-01 - 3 -2.24279E-01 -8.99189E-02 - 4 9.20531E-02 5.77965E-02 - 5 -1.54817E-01 -2.89931E-03 - 6 3.39350E-02 5.44686E-03 -6 0 *********** SCCC-glu-leu - 1 2.34542E-01 4.50329E-01 - 2 -2.42988E-02 -1.42929E-01 - 3 -1.56639E-01 -5.72378E-02 - 4 8.04432E-02 1.06976E-01 - 5 -1.41417E-01 -1.31820E-02 - 6 3.37294E-02 7.81027E-03 -6 0 *********** SCCC-glu-val - 1 3.04441E-01 3.57569E-01 - 2 -1.82237E-03 -9.72650E-02 - 3 -2.13031E-01 -7.56021E-02 - 4 9.67684E-02 6.88332E-02 - 5 -1.59675E-01 -5.53540E-03 - 6 3.78832E-02 -2.20207E-03 -6 0 *********** SCCC-glu-trp - 1 2.66542E-01 4.32477E-01 - 2 8.08095E-02 -2.06363E-01 - 3 -1.16454E-01 -7.70560E-02 - 4 5.41125E-02 8.82847E-02 - 5 -1.35835E-01 -3.01160E-02 - 6 3.47368E-02 1.85433E-02 -6 0 *********** SCCC-glu-tyr - 1 2.35221E-01 4.67152E-01 - 2 4.04274E-02 -1.94587E-01 - 3 -1.13486E-01 -6.62534E-02 - 4 5.69888E-02 1.06227E-01 - 5 -1.36087E-01 -2.76945E-02 - 6 3.58774E-02 1.27312E-02 -6 0 *********** SCCC-glu-ala - 1 1.69035E-01 4.42803E-01 - 2 2.89655E-02 -7.52938E-02 - 3 -1.63365E-01 -7.44405E-03 - 4 6.54211E-02 1.00646E-01 - 5 -1.29408E-01 -1.14088E-02 - 6 2.27846E-02 1.60999E-02 -6 0 *********** SCCC-glu-gly - 1 -8.22924E-01 -6.34724E-01 - 2 6.76612E-01 -9.84566E-02 - 3 -1.68396E-01 -1.15440E-01 - 4 2.46173E-01 -4.77953E-02 - 5 -1.51223E-01 -1.97809E-02 - 6 1.04465E-01 -1.11350E-01 -6 0 *********** SCCC-glu-thr - 1 2.09783E-01 4.78479E-01 - 2 -3.90372E-03 -1.78651E-01 - 3 -1.45133E-01 -1.04531E-01 - 4 4.69095E-02 1.37830E-01 - 5 -1.87970E-01 -3.53152E-02 - 6 4.61696E-02 -4.02489E-02 -6 0 *********** SCCC-glu-ser - 1 4.98899E-01 4.37018E-01 - 2 6.44045E-02 -6.41362E-01 - 3 6.21033E-03 -3.17047E-01 - 4 -4.79588E-02 5.38711E-02 - 5 -2.56969E-01 -1.43913E-01 - 6 1.99031E-02 -3.10343E-02 -6 0 *********** SCCC-glu-gln - 1 2.97195E-01 4.17592E-01 - 2 1.41035E-01 -2.37389E-01 - 3 -1.12095E-01 -9.31183E-02 - 4 4.31058E-02 6.44466E-02 - 5 -1.25040E-01 -3.15769E-02 - 6 2.50882E-02 2.66721E-02 -6 0 *********** SCCC-glu-asn - 1 2.29189E-01 5.21923E-01 - 2 3.46864E-01 -3.90701E-01 - 3 2.45942E-02 -1.02180E-01 - 4 -1.74140E-02 3.97879E-02 - 5 -7.74177E-02 -6.87613E-02 - 6 2.36128E-04 8.19054E-02 -6 0 *********** SCCC-glu-glu - 1 3.24613E-01 4.28595E-01 - 2 1.08077E-01 -2.77879E-01 - 3 -1.00919E-01 -1.23536E-01 - 4 4.50556E-02 6.94494E-02 - 5 -1.39812E-01 -3.87442E-02 - 6 2.94975E-02 2.38997E-02 -6 0 *********** SCCC-glu-asp - 1 1.92328E-01 5.62603E-01 - 2 1.54220E-01 -3.59290E-01 - 3 -5.51252E-03 -8.00701E-02 - 4 -1.02797E-02 1.10605E-01 - 5 -1.12974E-01 -6.69321E-02 - 6 2.21348E-02 4.10611E-02 -6 0 *********** SCCC-glu-his - 1 3.61271E-01 4.62013E-01 - 2 2.39313E-01 -4.17066E-01 - 3 -2.69128E-02 -1.78088E-01 - 4 6.86302E-03 3.31232E-02 - 5 -1.27321E-01 -6.85221E-02 - 6 5.82074E-03 4.29599E-02 -6 0 *********** SCCC-glu-arg - 1 2.36243E-01 4.27868E-01 - 2 3.00951E-02 -1.15300E-01 - 3 -1.61246E-01 -4.69868E-02 - 4 7.99735E-02 8.78959E-02 - 5 -1.35201E-01 -1.49564E-02 - 6 2.89505E-02 1.16463E-02 -6 0 *********** SCCC-glu-lys - 1 2.14334E-01 4.32615E-01 - 2 3.99828E-02 -8.56384E-02 - 3 -1.68950E-01 -3.51767E-02 - 4 7.57784E-02 8.95872E-02 - 5 -1.33896E-01 -9.75700E-03 - 6 2.75828E-02 1.12341E-02 -6 0 *********** SCCC-glu-pro - 1 -6.03395E+01 1.53246E+01 - 2 4.89956E+01 -2.73422E+01 - 3 -3.13918E+01 3.21252E+01 - 4 1.58801E+01 -2.73551E+01 - 5 -4.12205E+00 1.60651E+01 - 6 -1.48054E-01 5.94634E+01 -6 0 *********** SCCC-asp-cys - 1 1.01398E-01 1.01843E+00 - 2 2.96713E-01 7.77802E-01 - 3 -4.55789E-02 -6.04555E-01 - 4 -4.81945E-01 5.47073E-01 - 5 4.96561E-01 -3.47182E-01 - 6 -3.68281E-01 -1.03058E+00 -6 0 *********** SCCC-asp-met - 1 8.64902E-02 8.97343E-01 - 2 6.60725E-02 7.60140E-01 - 3 -2.33228E-01 -5.34709E-01 - 4 -4.78839E-01 4.19404E-01 - 5 3.94621E-01 -3.16580E-01 - 6 -3.12523E-01 -9.24131E-01 -6 0 *********** SCCC-asp-phe - 1 -6.78943E-03 9.44651E-01 - 2 6.92742E-02 7.51693E-01 - 3 -1.95415E-01 -5.85413E-01 - 4 -5.01166E-01 4.72714E-01 - 5 4.34243E-01 -3.37999E-01 - 6 -3.38153E-01 -9.88144E-01 -6 0 *********** SCCC-asp-ile - 1 3.12614E-01 8.47119E-01 - 2 7.40958E-02 7.84262E-01 - 3 -2.59309E-01 -4.76651E-01 - 4 -4.56980E-01 3.78389E-01 - 5 3.40993E-01 -2.96626E-01 - 6 -2.88272E-01 -8.56722E-01 -6 0 *********** SCCC-asp-leu - 1 3.55098E-02 9.60300E-01 - 2 -3.88031E-02 7.51152E-01 - 3 -2.69089E-01 -6.01118E-01 - 4 -4.89976E-01 4.13485E-01 - 5 4.25671E-01 -3.39868E-01 - 6 -3.11910E-01 -9.66482E-01 -6 0 *********** SCCC-asp-val - 1 2.29753E-01 8.63296E-01 - 2 1.01385E-02 7.76378E-01 - 3 -2.79216E-01 -5.06076E-01 - 4 -4.63388E-01 3.78804E-01 - 5 3.67536E-01 -3.11700E-01 - 6 -2.86511E-01 -8.93944E-01 -6 0 *********** SCCC-asp-trp - 1 5.69106E-02 8.67403E-01 - 2 1.59223E-01 7.45429E-01 - 3 -1.58954E-01 -5.29807E-01 - 4 -4.84359E-01 4.83913E-01 - 5 4.06436E-01 -3.10669E-01 - 6 -3.40126E-01 -9.54656E-01 -6 0 *********** SCCC-asp-tyr - 1 -5.10236E-03 9.35541E-01 - 2 7.58840E-02 7.50839E-01 - 3 -1.93921E-01 -5.79236E-01 - 4 -5.01772E-01 4.74580E-01 - 5 4.31052E-01 -3.35790E-01 - 6 -3.38679E-01 -9.86093E-01 -6 0 *********** SCCC-asp-ala - 1 -8.08351E-02 7.94725E-01 - 2 3.70684E-02 7.02856E-01 - 3 -2.29891E-01 -5.20819E-01 - 4 -4.73518E-01 4.32160E-01 - 5 3.84946E-01 -2.99467E-01 - 6 -3.12142E-01 -9.09367E-01 -6 0 *********** SCCC-asp-gly - 1 -1.65198E-01 -1.51943E+00 - 2 3.27189E-01 1.89363E-02 - 3 -8.58367E-02 -3.34181E-01 - 4 -9.91970E-02 1.41845E-01 - 5 7.61626E-02 -9.77067E-02 - 6 -8.86111E-02 -6.11984E-01 -6 0 *********** SCCC-asp-thr - 1 -1.12033E-01 9.35801E-01 - 2 -3.89147E-02 6.61969E-01 - 3 -1.48782E-01 -7.27168E-01 - 4 -4.32844E-01 4.58700E-01 - 5 4.62044E-01 -3.32022E-01 - 6 -3.43672E-01 -1.01887E+00 -6 0 *********** SCCC-asp-ser - 1 3.81392E-01 1.24313E+00 - 2 3.41849E-01 8.26265E-01 - 3 9.29866E-02 -8.18342E-01 - 4 -4.20737E-01 6.50498E-01 - 5 6.27310E-01 -3.96091E-01 - 6 -3.96315E-01 -1.24023E+00 -6 0 *********** SCCC-asp-gln - 1 1.32284E-01 9.00285E-01 - 2 2.14708E-01 7.79347E-01 - 3 -1.48803E-01 -5.02366E-01 - 4 -4.65926E-01 4.63513E-01 - 5 4.03169E-01 -3.03228E-01 - 6 -3.29913E-01 -9.20420E-01 -6 0 *********** SCCC-asp-asn - 1 -1.31518E-01 9.31468E-01 - 2 4.59779E-01 7.46661E-01 - 3 5.92646E-02 -5.21946E-01 - 4 -4.53030E-01 5.87231E-01 - 5 5.37192E-01 -3.17063E-01 - 6 -3.68526E-01 -1.00485E+00 -6 0 *********** SCCC-asp-glu - 1 1.70171E-01 9.85753E-01 - 2 1.80671E-01 7.94937E-01 - 3 -1.48722E-01 -5.49940E-01 - 4 -4.72931E-01 4.71782E-01 - 5 4.29471E-01 -3.23801E-01 - 6 -3.35350E-01 -9.57310E-01 -6 0 *********** SCCC-asp-asp - 1 -2.45680E-01 1.04072E+00 - 2 2.09688E-01 7.42404E-01 - 3 -5.74763E-02 -7.04516E-01 - 4 -5.51587E-01 5.89004E-01 - 5 5.69082E-01 -4.13143E-01 - 6 -3.89834E-01 -1.15660E+00 -6 0 *********** SCCC-asp-his - 1 2.28403E-01 1.15853E+00 - 2 3.19682E-01 8.47017E-01 - 3 -2.47299E-02 -5.51595E-01 - 4 -4.27205E-01 5.27373E-01 - 5 4.85977E-01 -3.12781E-01 - 6 -3.44694E-01 -9.72863E-01 -6 0 *********** SCCC-asp-arg - 1 5.81290E-02 8.90656E-01 - 2 2.63559E-02 7.57680E-01 - 3 -2.49384E-01 -5.31822E-01 - 4 -4.75607E-01 4.15715E-01 - 5 3.92803E-01 -3.12919E-01 - 6 -3.06376E-01 -9.03384E-01 -6 0 *********** SCCC-asp-lys - 1 3.45183E-02 8.88160E-01 - 2 1.04661E-02 7.67404E-01 - 3 -2.62443E-01 -5.18705E-01 - 4 -4.73298E-01 4.01501E-01 - 5 3.84520E-01 -3.11496E-01 - 6 -2.99554E-01 -9.04348E-01 -6 0 *********** SCCC-asp-pro - 1 -5.87032E+01 1.37268E+01 - 2 4.84918E+01 -2.75769E+01 - 3 -3.14348E+01 3.13599E+01 - 4 1.56551E+01 -2.75889E+01 - 5 -3.90336E+00 1.57657E+01 - 6 -2.15304E-01 5.73576E+01 -6 0 *********** SCCC-his-cys - 1 4.26129E-01 1.05254E+00 - 2 1.06591E-01 5.80282E-02 - 3 -9.69817E-02 -1.30659E-01 - 4 -1.57220E-02 5.58248E-02 - 5 -1.00912E-01 -4.78612E-02 - 6 -1.55872E-02 1.15355E-02 -6 0 *********** SCCC-his-met - 1 3.90240E-01 9.14229E-01 - 2 -4.39902E-02 2.16123E-01 - 3 -2.36615E-01 -8.17604E-02 - 4 -1.03937E-01 7.07957E-02 - 5 -8.79604E-02 -4.01881E-02 - 6 -4.45437E-02 -4.22953E-02 -6 0 *********** SCCC-his-phe - 1 3.42384E-01 9.84345E-01 - 2 -6.26647E-02 1.68303E-01 - 3 -2.05466E-01 -9.04311E-02 - 4 -9.42496E-02 8.27885E-02 - 5 -1.01060E-01 -3.88787E-02 - 6 -4.23188E-02 -2.61596E-02 -6 0 *********** SCCC-his-ile - 1 5.51948E-01 8.15879E-01 - 2 -3.24603E-02 2.75203E-01 - 3 -2.48522E-01 -9.63950E-02 - 4 -1.22515E-01 6.59116E-02 - 5 -6.14312E-02 -5.14852E-02 - 6 -5.38528E-02 -9.07396E-02 -6 0 *********** SCCC-his-leu - 1 3.66037E-01 9.69061E-01 - 2 -1.41041E-01 2.07952E-01 - 3 -2.58212E-01 -1.05945E-01 - 4 -1.08600E-01 7.56909E-02 - 5 -8.50347E-02 -3.86772E-02 - 6 -4.62328E-02 -4.63988E-02 -6 0 *********** SCCC-his-val - 1 4.99194E-01 8.44327E-01 - 2 -8.87063E-02 2.78190E-01 - 3 -2.59519E-01 -9.28997E-02 - 4 -1.28532E-01 7.26125E-02 - 5 -6.13436E-02 -5.18005E-02 - 6 -5.56577E-02 -8.97205E-02 -6 0 *********** SCCC-his-trp - 1 3.84661E-01 9.17199E-01 - 2 1.15855E-02 1.71292E-01 - 3 -1.84602E-01 -7.41864E-02 - 4 -9.07639E-02 8.09113E-02 - 5 -9.56377E-02 -3.98505E-02 - 6 -4.26114E-02 -3.02919E-02 -6 0 *********** SCCC-his-tyr - 1 3.42967E-01 9.77574E-01 - 2 -5.78579E-02 1.69299E-01 - 3 -2.05359E-01 -8.69298E-02 - 4 -9.55979E-02 8.36455E-02 - 5 -1.01229E-01 -3.89276E-02 - 6 -4.23963E-02 -2.67324E-02 -6 0 *********** SCCC-his-ala - 1 2.53050E-01 8.64863E-01 - 2 -7.16073E-02 2.20693E-01 - 3 -2.54647E-01 -4.72402E-02 - 4 -1.18961E-01 8.84736E-02 - 5 -9.61349E-02 -3.48066E-02 - 6 -4.62511E-02 -4.54801E-02 -6 0 *********** SCCC-his-gly - 1 -2.66886E-01 -1.24960E+00 - 2 3.78467E-01 -8.13890E-02 - 3 -9.73528E-02 -2.68074E-01 - 4 -3.27788E-02 5.12697E-02 - 5 -4.43474E-03 -7.16114E-02 - 6 -5.29240E-02 -4.11709E-01 -6 0 *********** SCCC-his-thr - 1 3.03006E-01 9.96978E-01 - 2 -1.71501E-01 1.47903E-01 - 3 -1.80822E-01 -1.91221E-01 - 4 -9.22776E-02 7.26861E-02 - 5 -7.27722E-02 -4.24418E-02 - 6 -5.89019E-02 -6.61935E-02 -6 0 *********** SCCC-his-ser - 1 6.53637E-01 1.19984E+00 - 2 1.66168E-02 -6.22641E-02 - 3 -1.08329E-02 -3.02487E-01 - 4 6.24382E-02 4.28881E-02 - 5 -9.14373E-02 -4.65228E-02 - 6 -1.92292E-02 3.36503E-03 -6 0 *********** SCCC-his-gln - 1 4.19198E-01 9.21543E-01 - 2 7.86171E-02 1.75810E-01 - 3 -1.74106E-01 -7.84628E-02 - 4 -6.65013E-02 6.09945E-02 - 5 -9.00536E-02 -4.05240E-02 - 6 -3.41653E-02 -2.03566E-02 -6 0 *********** SCCC-his-asn - 1 2.01316E-01 1.04213E+00 - 2 2.84094E-01 3.14468E-02 - 3 -4.46043E-02 -4.81519E-02 - 4 2.98118E-02 6.87913E-02 - 5 -1.09795E-01 -4.08500E-02 - 6 1.34180E-02 5.75471E-02 -6 0 *********** SCCC-his-glu - 1 4.61317E-01 9.82251E-01 - 2 3.64251E-02 1.54663E-01 - 3 -1.61095E-01 -1.13872E-01 - 4 -5.61697E-02 5.88642E-02 - 5 -8.55417E-02 -4.25759E-02 - 6 -3.42847E-02 -2.46142E-02 -6 0 *********** SCCC-his-asp - 1 1.92782E-01 1.14634E+00 - 2 4.09709E-02 1.62176E-02 - 3 -1.09297E-01 -1.00603E-01 - 4 -3.70310E-02 9.06706E-02 - 5 -1.44374E-01 -5.18442E-02 - 6 -4.40291E-03 2.88404E-02 -6 0 *********** SCCC-his-his - 1 4.50166E-01 1.10493E+00 - 2 1.54484E-01 7.75369E-02 - 3 -6.69497E-02 -1.52702E-01 - 4 4.25305E-02 4.50278E-02 - 5 -7.72572E-02 -3.42156E-02 - 6 -4.13087E-03 2.05909E-02 -6 0 *********** SCCC-his-arg - 1 3.66429E-01 9.10027E-01 - 2 -7.58621E-02 2.35845E-01 - 3 -2.48634E-01 -7.41660E-02 - 4 -1.10138E-01 7.88516E-02 - 5 -8.24854E-02 -3.84730E-02 - 6 -4.56445E-02 -4.91189E-02 -6 0 *********** SCCC-his-lys - 1 3.36164E-01 9.03706E-01 - 2 -7.88277E-02 2.55694E-01 - 3 -2.56257E-01 -6.70004E-02 - 4 -1.15889E-01 7.82520E-02 - 5 -8.53364E-02 -3.89155E-02 - 6 -4.83454E-02 -5.72482E-02 -6 0 *********** SCCC-his-pro - 1 -5.46443E+00 -1.47564E+00 - 2 6.52671E+00 7.04314E-02 - 3 -4.97142E+00 -3.16609E-01 - 4 5.19594E+00 -3.65501E-03 - 5 -4.84378E+00 -8.14439E-02 - 6 2.50003E+00 -4.59432E-01 -6 0 *********** SCCC-arg-cys - 1 -2.25457E-01 5.67972E-01 - 2 3.42882E-01 2.61249E-01 - 3 1.46928E-01 -6.26437E-01 - 4 -3.62334E-01 4.74250E-01 - 5 4.61470E-01 -3.01303E-01 - 6 -3.16685E-01 -8.88472E-01 -6 0 *********** SCCC-arg-met - 1 -1.24118E-01 5.29801E-01 - 2 1.28743E-01 3.16688E-01 - 3 -1.83513E-02 -5.14423E-01 - 4 -3.22792E-01 3.96598E-01 - 5 3.20530E-01 -2.12375E-01 - 6 -2.77398E-01 -7.12452E-01 -6 0 *********** SCCC-arg-phe - 1 -1.84054E-01 5.68944E-01 - 2 1.40271E-01 2.85097E-01 - 3 1.67048E-02 -5.15989E-01 - 4 -3.44075E-01 4.19413E-01 - 5 3.35360E-01 -2.30276E-01 - 6 -2.82041E-01 -7.19142E-01 -6 0 *********** SCCC-arg-ile - 1 1.55346E-02 4.71838E-01 - 2 1.01262E-01 3.43326E-01 - 3 -4.64782E-02 -5.48703E-01 - 4 -2.97131E-01 3.78357E-01 - 5 3.10700E-01 -2.05767E-01 - 6 -2.74514E-01 -7.42689E-01 -6 0 *********** SCCC-arg-leu - 1 -1.40090E-01 5.67735E-01 - 2 5.82977E-02 2.83795E-01 - 3 -2.77983E-02 -5.16684E-01 - 4 -3.30435E-01 4.04163E-01 - 5 3.04039E-01 -2.08328E-01 - 6 -2.74806E-01 -7.01813E-01 -6 0 *********** SCCC-arg-val - 1 -2.14751E-02 4.94226E-01 - 2 6.06540E-02 3.41011E-01 - 3 -5.59566E-02 -5.30383E-01 - 4 -3.05072E-01 3.87245E-01 - 5 3.06080E-01 -2.04132E-01 - 6 -2.71571E-01 -7.32951E-01 -6 0 *********** SCCC-arg-trp - 1 -1.53752E-01 5.26041E-01 - 2 1.89677E-01 3.11777E-01 - 3 2.06427E-02 -5.25678E-01 - 4 -3.37160E-01 4.17728E-01 - 5 3.54707E-01 -2.35608E-01 - 6 -2.85561E-01 -7.59638E-01 -6 0 *********** SCCC-arg-tyr - 1 -1.82462E-01 5.65355E-01 - 2 1.42110E-01 2.87551E-01 - 3 1.48546E-02 -5.14617E-01 - 4 -3.44050E-01 4.18743E-01 - 5 3.35568E-01 -2.29759E-01 - 6 -2.82126E-01 -7.35547E-01 -6 0 *********** SCCC-arg-ala - 1 -1.74358E-01 5.22331E-01 - 2 7.81634E-02 3.27369E-01 - 3 -6.62612E-02 -4.33995E-01 - 4 -3.22963E-01 3.69254E-01 - 5 2.76934E-01 -1.86144E-01 - 6 -2.58222E-01 -6.38771E-01 -6 0 *********** SCCC-arg-gly - 1 -2.82779E-01 -9.15168E-01 - 2 5.31762E-01 1.58568E-01 - 3 2.00000E-02 -2.43011E-01 - 4 2.06969E-02 9.98012E-02 - 5 7.49582E-02 -6.84532E-02 - 6 -2.79170E-02 -4.53229E-01 -6 0 *********** SCCC-arg-thr - 1 -1.84418E-01 5.95126E-01 - 2 6.77534E-02 2.42319E-01 - 3 3.57926E-02 -5.26318E-01 - 4 -3.32711E-01 4.05580E-01 - 5 2.88171E-01 -2.37246E-01 - 6 -2.63058E-01 -7.22033E-01 -6 0 *********** SCCC-arg-ser - 1 -2.41180E-01 5.89876E-01 - 2 3.60799E-01 1.83892E-01 - 3 2.70668E-01 -8.94535E-01 - 4 -4.59965E-01 6.30017E-01 - 5 5.48395E-01 -4.54071E-01 - 6 -3.73720E-01 -1.20895E+00 -6 0 *********** SCCC-arg-gln - 1 -1.43252E-01 5.16458E-01 - 2 2.50493E-01 3.25862E-01 - 3 4.27416E-02 -5.43829E-01 - 4 -3.22353E-01 4.14656E-01 - 5 3.77999E-01 -2.39455E-01 - 6 -2.88794E-01 -7.81924E-01 -6 0 *********** SCCC-arg-asn - 1 -3.75961E-01 5.63067E-01 - 2 4.97401E-01 3.18238E-01 - 3 1.77799E-01 -5.16703E-01 - 4 -3.45707E-01 4.62013E-01 - 5 5.20409E-01 -2.77766E-01 - 6 -3.09191E-01 -8.09121E-01 -6 0 *********** SCCC-arg-glu - 1 -1.43203E-01 5.43960E-01 - 2 2.38763E-01 2.96997E-01 - 3 7.07663E-02 -5.86704E-01 - 4 -3.32321E-01 4.38538E-01 - 5 3.94225E-01 -2.58363E-01 - 6 -2.97135E-01 -8.12682E-01 -6 0 *********** SCCC-arg-asp - 1 -3.50193E-01 6.43602E-01 - 2 2.98857E-01 2.09804E-01 - 3 1.31500E-01 -5.08409E-01 - 4 -3.81928E-01 4.39909E-01 - 5 4.11013E-01 -2.70170E-01 - 6 -2.97422E-01 -7.44492E-01 -6 0 *********** SCCC-arg-his - 1 -2.32389E-01 5.78747E-01 - 2 4.01715E-01 2.84016E-01 - 3 1.86732E-01 -6.38404E-01 - 4 -3.35151E-01 4.85710E-01 - 5 4.91499E-01 -3.03397E-01 - 6 -3.12691E-01 -8.88012E-01 -6 0 *********** SCCC-arg-arg - 1 -1.29656E-01 5.32369E-01 - 2 9.49252E-02 3.26845E-01 - 3 -3.69210E-02 -4.95022E-01 - 4 -3.19943E-01 3.94507E-01 - 5 3.08362E-01 -2.02564E-01 - 6 -2.71706E-01 -7.01639E-01 -6 0 *********** SCCC-arg-lys - 1 -1.39161E-01 5.32424E-01 - 2 8.57496E-02 3.41146E-01 - 3 -4.81295E-02 -4.70281E-01 - 4 -3.15563E-01 3.83893E-01 - 5 2.91910E-01 -1.93891E-01 - 6 -2.65753E-01 -6.74302E-01 -6 0 *********** SCCC-arg-pro - 1 -2.08968E+01 -7.11420E-01 - 2 1.64941E+01 4.30835E-01 - 3 -7.34251E+00 5.49948E-01 - 4 2.86843E-04 -2.10932E-02 - 5 5.62115E+00 3.21222E-01 - 6 -3.95025E+00 1.70430E-01 -6 0 *********** SCCC-lys-cys - 1 -5.42720E-01 3.12999E-01 - 2 3.68442E-01 1.38047E-01 - 3 1.60306E-01 -7.10412E-01 - 4 -3.42653E-01 4.52025E-01 - 5 4.66251E-01 -2.99678E-01 - 6 -3.31138E-01 -9.08035E-01 -6 0 *********** SCCC-lys-met - 1 -3.89792E-01 2.79118E-01 - 2 1.80705E-01 1.97709E-01 - 3 1.92015E-02 -6.10719E-01 - 4 -2.95412E-01 3.84344E-01 - 5 3.47854E-01 -2.18423E-01 - 6 -2.89281E-01 -7.72021E-01 -6 0 *********** SCCC-lys-phe - 1 -4.68655E-01 2.79610E-01 - 2 2.25775E-01 2.07030E-01 - 3 4.06352E-02 -6.42198E-01 - 4 -3.29870E-01 4.23752E-01 - 5 3.95701E-01 -2.49825E-01 - 6 -3.11593E-01 -8.46987E-01 -6 0 *********** SCCC-lys-ile - 1 -2.47983E-01 2.83280E-01 - 2 9.54783E-02 1.69539E-01 - 3 -3.72299E-03 -5.99401E-01 - 4 -2.67261E-01 3.46269E-01 - 5 2.93146E-01 -1.95308E-01 - 6 -2.69224E-01 -6.94742E-01 -6 0 *********** SCCC-lys-leu - 1 -4.06469E-01 2.86851E-01 - 2 1.45336E-01 1.98590E-01 - 3 -1.83581E-03 -6.37613E-01 - 4 -3.15501E-01 4.01855E-01 - 5 3.59173E-01 -2.23985E-01 - 6 -3.03819E-01 -7.92088E-01 -6 0 *********** SCCC-lys-val - 1 -2.78646E-01 2.80852E-01 - 2 8.58492E-02 1.87851E-01 - 3 -1.75277E-02 -5.92547E-01 - 4 -2.85639E-01 3.63589E-01 - 5 3.08732E-01 -2.05794E-01 - 6 -2.72583E-01 -7.25760E-01 -6 0 *********** SCCC-lys-trp - 1 -4.33202E-01 2.74302E-01 - 2 2.37621E-01 1.98114E-01 - 3 4.97520E-02 -6.23541E-01 - 4 -3.13508E-01 4.05198E-01 - 5 3.84083E-01 -2.44089E-01 - 6 -2.98660E-01 -8.13969E-01 -6 0 *********** SCCC-lys-tyr - 1 -4.66366E-01 2.78189E-01 - 2 2.25655E-01 2.08088E-01 - 3 3.91325E-02 -6.40535E-01 - 4 -3.28849E-01 4.22309E-01 - 5 3.94782E-01 -2.48695E-01 - 6 -3.11008E-01 -8.30544E-01 -6 0 *********** SCCC-lys-ala - 1 -4.23171E-01 2.43232E-01 - 2 1.63525E-01 2.59023E-01 - 3 -2.95240E-02 -5.69759E-01 - 4 -2.99258E-01 3.84530E-01 - 5 3.37869E-01 -2.03933E-01 - 6 -2.85762E-01 -7.66860E-01 -6 0 *********** SCCC-lys-gly - 1 -2.61171E-01 -5.08968E-01 - 2 6.39254E-01 2.38609E-01 - 3 -1.22228E-03 -1.85240E-01 - 4 3.65466E-02 1.17449E-01 - 5 3.58733E-02 -3.59188E-02 - 6 -5.65221E-03 -3.72145E-01 -6 0 *********** SCCC-lys-thr - 1 -4.60898E-01 2.91872E-01 - 2 1.82050E-01 1.90419E-01 - 3 6.37789E-02 -6.39614E-01 - 4 -3.37333E-01 4.33803E-01 - 5 3.60259E-01 -2.56430E-01 - 6 -3.14000E-01 -8.55935E-01 -6 0 *********** SCCC-lys-ser - 1 -5.60991E-01 3.64126E-01 - 2 3.39685E-01 3.15454E-02 - 3 2.13973E-01 -9.20063E-01 - 4 -4.38578E-01 5.22642E-01 - 5 5.07183E-01 -3.96482E-01 - 6 -3.98286E-01 -1.09478E+00 -6 0 *********** SCCC-lys-gln - 1 -4.23898E-01 2.82983E-01 - 2 2.70250E-01 1.81391E-01 - 3 7.92010E-02 -6.15073E-01 - 4 -2.90111E-01 3.90694E-01 - 5 3.77395E-01 -2.37630E-01 - 6 -2.87336E-01 -7.78800E-01 -6 0 *********** SCCC-lys-asn - 1 -6.85236E-01 2.74181E-01 - 2 5.37122E-01 2.25619E-01 - 3 2.08574E-01 -6.16476E-01 - 4 -3.23743E-01 4.75809E-01 - 5 5.29305E-01 -2.97807E-01 - 6 -3.13426E-01 -9.02178E-01 -6 0 *********** SCCC-lys-glu - 1 -4.33894E-01 3.05107E-01 - 2 2.62490E-01 1.51528E-01 - 3 9.64930E-02 -6.52116E-01 - 4 -3.10245E-01 4.08217E-01 - 5 3.92892E-01 -2.57230E-01 - 6 -2.99949E-01 -7.94285E-01 -6 0 *********** SCCC-lys-asp - 1 -7.29156E-01 2.57351E-01 - 2 4.51858E-01 2.59511E-01 - 3 1.41673E-01 -7.51786E-01 - 4 -3.99817E-01 5.34306E-01 - 5 5.66692E-01 -3.27218E-01 - 6 -3.87000E-01 -1.04673E+00 -6 0 *********** SCCC-lys-his - 1 -5.33792E-01 3.39798E-01 - 2 3.93177E-01 1.11429E-01 - 3 2.02530E-01 -6.68503E-01 - 4 -3.07473E-01 4.32888E-01 - 5 4.43312E-01 -2.83785E-01 - 6 -3.05073E-01 -8.43564E-01 -6 0 *********** SCCC-lys-arg - 1 -3.86581E-01 2.72758E-01 - 2 1.58151E-01 2.15924E-01 - 3 -2.21757E-03 -5.95358E-01 - 4 -2.94550E-01 3.82756E-01 - 5 3.43477E-01 -2.08764E-01 - 6 -2.87826E-01 -7.55516E-01 -6 0 *********** SCCC-lys-lys - 1 -3.92038E-01 2.64193E-01 - 2 1.56184E-01 2.35412E-01 - 3 -7.34176E-03 -5.72639E-01 - 4 -2.91507E-01 3.81741E-01 - 5 3.31098E-01 -2.05458E-01 - 6 -2.80892E-01 -7.51249E-01 -6 0 *********** SCCC-lys-pro - 1 -2.91173E+01 7.01501E+00 - 2 2.44183E+01 -1.28436E+01 - 3 -1.52367E+01 1.52397E+01 - 4 7.35246E+00 -1.35950E+01 - 5 -2.07135E+00 7.67088E+00 - 6 -3.80734E-01 2.84745E+01 -6 0 *********** SCCC-pro-cys - 1 -1.67732E+00 -1.88290E+00 - 2 5.04230E-02 4.44126E-01 - 3 2.69948E-01 -7.68592E-01 - 4 -3.71141E-01 5.35451E-01 - 5 4.41385E-01 -4.00571E-01 - 6 -3.21157E-01 -1.53964E+00 -6 0 *********** SCCC-pro-met - 1 -1.37356E+00 -1.97801E+00 - 2 -2.80114E-01 5.99548E-01 - 3 1.04133E-01 -6.65641E-01 - 4 -2.18489E-01 5.71603E-01 - 5 4.73404E-01 -4.07078E-01 - 6 -3.85237E-01 -1.58381E+00 -6 0 *********** SCCC-pro-phe - 1 -1.34069E+00 -1.96169E+00 - 2 -1.84307E-01 5.85846E-01 - 3 1.56691E-01 -7.60590E-01 - 4 -2.96895E-01 5.18536E-01 - 5 4.41350E-01 -3.78271E-01 - 6 -3.64750E-01 -1.56830E+00 -6 0 *********** SCCC-pro-ile - 1 -1.56778E+00 -2.11190E+00 - 2 -4.70335E-01 6.60598E-01 - 3 8.18942E-02 -5.51189E-01 - 4 -1.60381E-01 5.96065E-01 - 5 4.59210E-01 -4.61075E-01 - 6 -4.15776E-01 -1.64600E+00 -6 0 *********** SCCC-pro-leu - 1 -1.22353E+00 -2.08215E+00 - 2 -4.14520E-01 5.15048E-01 - 3 3.21619E-02 -6.61637E-01 - 4 -1.81700E-01 5.82300E-01 - 5 4.71747E-01 -4.32947E-01 - 6 -4.18487E-01 -1.60776E+00 -6 0 *********** SCCC-pro-val - 1 -1.43641E+00 -2.12344E+00 - 2 -5.01202E-01 6.34031E-01 - 3 5.15234E-02 -5.52367E-01 - 4 -1.65833E-01 5.88697E-01 - 5 4.64253E-01 -4.72521E-01 - 6 -4.20447E-01 -1.64086E+00 -6 0 *********** SCCC-pro-trp - 1 -1.46741E+00 -1.82010E+00 - 2 -6.19586E-02 6.25770E-01 - 3 1.78044E-01 -7.85048E-01 - 4 -3.35361E-01 5.24906E-01 - 5 4.46837E-01 -3.45456E-01 - 6 -3.35359E-01 -1.55832E+00 -6 0 *********** SCCC-pro-tyr - 1 -1.35100E+00 -1.95249E+00 - 2 -1.76243E-01 5.99418E-01 - 3 1.63870E-01 -7.65471E-01 - 4 -2.98811E-01 5.14151E-01 - 5 4.39580E-01 -3.73949E-01 - 6 -3.62622E-01 -1.56735E+00 -6 0 *********** SCCC-pro-ala - 1 -1.17650E+00 -1.73164E+00 - 2 -1.37735E-01 6.31757E-01 - 3 9.84337E-02 -7.84943E-01 - 4 -2.81918E-01 5.47824E-01 - 5 4.73760E-01 -3.23515E-01 - 6 -3.59031E-01 -1.52796E+00 -6 0 *********** SCCC-pro-gly - 1 -1.04162E+00 1.18134E+00 - 2 4.68550E-01 8.23358E-01 - 3 -9.21165E-02 -5.98772E-01 - 4 -8.89726E-02 4.77407E-01 - 5 2.59409E-01 -1.46359E-02 - 6 -2.44069E-01 -7.12548E-01 -6 0 *********** SCCC-pro-thr - 1 -9.65987E-01 -1.76950E+00 - 2 -2.35867E-01 1.59760E-01 - 3 -9.05434E-02 -6.83679E-01 - 4 -3.24679E-01 6.81381E-01 - 5 4.56582E-01 -4.18455E-01 - 6 -3.92698E-01 -1.49977E+00 -6 0 *********** SCCC-pro-ser - 1 -2.10042E+00 -1.93474E+00 - 2 1.18785E-01 -1.10217E-02 - 3 1.55161E-01 -8.27855E-01 - 4 -4.73521E-01 5.06755E-01 - 5 3.36582E-01 -4.55938E-01 - 6 -3.44135E-01 -1.45545E+00 -6 0 *********** SCCC-pro-gln - 1 -1.58591E+00 -1.91004E+00 - 2 -8.49389E-02 6.14066E-01 - 3 1.96943E-01 -6.81036E-01 - 4 -2.80559E-01 5.50499E-01 - 5 4.69871E-01 -3.96173E-01 - 6 -3.47409E-01 -1.56811E+00 -6 0 *********** SCCC-pro-asn - 1 -1.59213E+00 -1.64717E+00 - 2 4.24801E-01 4.32002E-01 - 3 3.61758E-01 -7.78850E-01 - 4 -4.24629E-01 5.04511E-01 - 5 4.61223E-01 -3.73766E-01 - 6 -2.73411E-01 -1.47307E+00 -6 0 *********** SCCC-pro-glu - 1 -1.60854E+00 -2.03208E+00 - 2 -1.60715E-01 5.49578E-01 - 3 1.74180E-01 -6.71794E-01 - 4 -2.80768E-01 5.53145E-01 - 5 4.58059E-01 -4.22328E-01 - 6 -3.61176E-01 -1.60459E+00 -6 0 *********** SCCC-pro-asp - 1 -1.32840E+00 -2.00553E+00 - 2 3.28393E-02 5.12413E-01 - 3 3.93885E-01 -8.35558E-01 - 4 -4.26656E-01 3.64434E-01 - 5 4.24414E-01 -3.10258E-01 - 6 -3.41923E-01 -1.41921E+00 -6 0 *********** SCCC-pro-his - 1 -1.94718E+00 -2.15304E+00 - 2 9.76240E-02 4.80223E-01 - 3 2.49290E-01 -7.27307E-01 - 4 -3.80464E-01 5.61481E-01 - 5 4.35333E-01 -3.80314E-01 - 6 -2.96993E-01 -1.58028E+00 -6 0 *********** SCCC-pro-arg - 1 -1.30907E+00 -1.96321E+00 - 2 -2.81577E-01 6.05268E-01 - 3 6.47645E-02 -6.87110E-01 - 4 -2.26167E-01 5.64475E-01 - 5 4.80269E-01 -3.73378E-01 - 6 -3.89758E-01 -1.54774E+00 -6 0 *********** SCCC-pro-lys - 1 -1.28039E+00 -2.02427E+00 - 2 -3.27808E-01 6.30072E-01 - 3 7.22401E-02 -6.32455E-01 - 4 -1.91723E-01 5.76167E-01 - 5 4.73378E-01 -4.23485E-01 - 6 -3.99281E-01 -1.59757E+00 -6 0 *********** SCCC-pro-pro - 1 -2.18431E+01 3.85091E+01 - 2 1.68382E+01 2.79941E+01 - 3 1.68049E+01 -6.75771E-01 - 4 -3.33389E-02 -1.11280E+00 - 5 5.03821E+00 9.40226E+00 - 6 7.45544E+00 5.53280E+00 -6 0 *********** CCCS-cys-cys - 1 -9.81745E-02 1.05860E-01 - 2 -1.54034E-01 4.57802E-01 - 3 -1.62409E-01 -4.95721E-02 - 4 -1.63960E-01 1.76700E-01 - 5 2.11840E-02 -8.95466E-02 - 6 -1.29535E-01 -3.54785E-01 -6 0 *********** CCCS-cys-met - 1 -1.61382E-01 4.41823E-02 - 2 2.04047E-01 2.36528E-01 - 3 -8.42628E-02 -3.79565E-02 - 4 -1.35987E-02 7.32780E-02 - 5 -6.18599E-02 -1.98650E-02 - 6 -2.57727E-02 -1.58606E-01 -6 0 *********** CCCS-cys-phe - 1 -1.70407E-01 5.66838E-02 - 2 3.11945E-01 1.24446E-01 - 3 -1.13676E-01 -6.09070E-02 - 4 2.63575E-03 3.55910E-02 - 5 -7.76774E-02 -2.80114E-02 - 6 -1.51044E-02 -1.08868E-01 -6 0 *********** CCCS-cys-ile - 1 -1.96794E-01 7.21041E-02 - 2 3.01761E-01 2.06343E-01 - 3 -1.60990E-01 2.24058E-02 - 4 1.35673E-01 4.06216E-02 - 5 -1.92407E-01 1.06326E-02 - 6 5.59099E-02 -5.83858E-02 -6 0 *********** CCCS-cys-leu - 1 -1.94629E-01 2.08782E-02 - 2 4.63980E-01 1.48911E-01 - 3 -4.12062E-02 -7.83901E-02 - 4 4.50108E-02 4.53411E-02 - 5 -1.56283E-02 -2.98441E-02 - 6 -5.31545E-03 -1.35551E-01 -6 0 *********** CCCS-cys-val - 1 -1.58667E-01 5.07564E-02 - 2 2.80077E-01 1.69397E-01 - 3 -7.46638E-02 -2.62789E-02 - 4 3.07309E-02 7.06392E-02 - 5 -7.07689E-02 -1.24936E-02 - 6 -6.84213E-03 -1.20979E-01 -6 0 *********** CCCS-cys-trp - 1 -1.70350E-01 6.23057E-02 - 2 2.90370E-01 1.53125E-01 - 3 -1.36668E-01 -3.18448E-02 - 4 3.70789E-02 3.32821E-02 - 5 -1.18722E-01 -1.59826E-02 - 6 5.39639E-03 -9.53532E-02 -6 0 *********** CCCS-cys-tyr - 1 -1.63243E-01 5.21610E-02 - 2 2.86898E-01 1.29025E-01 - 3 -1.03150E-01 -7.23908E-02 - 4 -2.22920E-02 4.55200E-02 - 5 -5.64695E-02 -3.42481E-02 - 6 -3.00337E-02 -1.28343E-01 -6 0 *********** CCCS-cys-ala - 1 -1.82384E-01 -1.97317E-02 - 2 1.50788E-01 4.42957E-01 - 3 -3.60925E-02 1.10769E-02 - 4 -5.10233E-02 1.29235E-01 - 5 -4.75376E-02 -1.00092E-02 - 6 -5.57854E-02 -2.39740E-01 -6 0 *********** CCCS-cys-gly +4 0 *********** SCCC-thr-cys + 1 -4.90024E-01 4.99375E-01 + 2 -2.61455E-01 3.68842E-01 + 3 1.46841E-01 -4.96766E-02 + 4 -6.38052E-02 9.61894E-03 +4 0 *********** SCCC-thr-met + 1 -4.61647E-01 3.24030E-01 + 2 -5.21712E-02 3.12550E-01 + 3 1.12628E-01 1.92250E-02 + 4 -7.86351E-02 3.52093E-02 +4 0 *********** SCCC-thr-phe + 1 -5.02279E-01 2.89948E-01 + 2 -8.82445E-02 3.22638E-01 + 3 1.43670E-01 1.65575E-02 + 4 -8.61400E-02 2.09730E-02 +4 0 *********** SCCC-thr-ile + 1 -4.39048E-01 4.23823E-01 + 2 -7.03309E-02 3.37190E-01 + 3 8.91131E-02 -1.89793E-02 + 4 -7.23148E-02 4.60728E-02 +4 0 *********** SCCC-thr-leu + 1 -4.82373E-01 2.57188E-01 + 2 -2.08155E-02 3.29115E-01 + 3 1.30920E-01 1.96853E-02 + 4 -8.86284E-02 3.57762E-02 +4 0 *********** SCCC-thr-val + 1 -4.50873E-01 3.61471E-01 + 2 -4.26064E-02 3.28680E-01 + 3 1.00254E-01 -8.35167E-04 + 4 -7.82746E-02 4.47010E-02 +4 0 *********** SCCC-thr-trp + 1 -4.86353E-01 3.59613E-01 + 2 -1.21384E-01 3.08268E-01 + 3 1.26119E-01 7.29395E-03 + 4 -7.52840E-02 2.30441E-02 +4 0 *********** SCCC-thr-tyr + 1 -4.97418E-01 2.92414E-01 + 2 -8.32210E-02 3.22340E-01 + 3 1.40823E-01 1.72882E-02 + 4 -8.55928E-02 2.26879E-02 +4 0 *********** SCCC-thr-ala + 1 -4.54346E-01 2.04123E-01 + 2 2.90041E-02 2.84000E-01 + 3 1.20336E-01 4.83944E-02 + 4 -7.64249E-02 3.42573E-02 +4 0 *********** SCCC-thr-gly + 1 7.28446E-01 3.43991E-01 + 2 1.15445E-01 -5.45032E-01 + 3 2.09564E-01 -1.56868E-02 + 4 -2.74504E-02 5.70935E-02 +4 0 *********** SCCC-thr-thr + 1 -4.38661E-01 3.94990E-01 + 2 -1.41118E-01 2.56087E-01 + 3 9.83967E-02 2.83491E-02 + 4 -5.71865E-02 1.25208E-02 +4 0 *********** SCCC-thr-ser + 1 -5.14363E-01 6.01150E-01 + 2 -3.83309E-01 4.28468E-01 + 3 1.70922E-01 -1.32749E-01 + 4 -3.71082E-02 -6.03075E-03 +4 0 *********** SCCC-thr-gln + 1 -4.41395E-01 4.65881E-01 + 2 -1.55335E-01 3.14635E-01 + 3 1.02257E-01 -6.64029E-03 + 4 -6.18051E-02 2.89429E-02 +4 0 *********** SCCC-thr-asn + 1 -4.72320E-01 5.74738E-01 + 2 -3.35595E-01 3.41979E-01 + 3 1.46187E-01 -6.66184E-02 + 4 -3.67170E-02 3.49577E-03 +4 0 *********** SCCC-thr-glu + 1 -4.62449E-01 4.68203E-01 + 2 -1.76282E-01 3.50327E-01 + 3 1.19657E-01 -2.73218E-02 + 4 -6.87305E-02 2.78182E-02 +4 0 *********** SCCC-thr-asp + 1 -4.08611E-01 6.38711E-01 + 2 -3.01493E-01 3.03020E-01 + 3 1.00627E-01 -4.21641E-02 + 4 -2.20284E-02 1.95056E-02 +4 0 *********** SCCC-thr-his + 1 -4.92681E-01 5.36284E-01 + 2 -2.78324E-01 3.74692E-01 + 3 1.33112E-01 -7.34918E-02 + 4 -5.65971E-02 1.01269E-02 +4 0 *********** SCCC-thr-arg + 1 -4.38676E-01 3.23477E-01 + 2 -2.00344E-02 2.91896E-01 + 3 9.97282E-02 2.83136E-02 + 4 -7.14757E-02 3.99299E-02 +4 0 *********** SCCC-thr-lys + 1 -4.49493E-01 2.63701E-01 + 2 2.00045E-02 3.02440E-01 + 3 1.06750E-01 2.81631E-02 + 4 -7.80944E-02 4.32498E-02 +4 0 *********** SCCC-thr-pro + 1 -6.16861E-01 5.06683E-01 + 2 -5.59323E-01 3.36619E-01 + 3 2.94052E-01 -2.36924E-03 + 4 -4.94889E-02 -7.00470E-03 +4 0 *********** SCCC-ser-cys + 1 -6.14117E-01 1.22660E+00 + 2 3.23261E-01 7.23900E-02 + 3 2.41012E-01 4.97487E-03 + 4 -2.49760E-02 9.82312E-02 +4 0 *********** SCCC-ser-met + 1 -7.07862E-01 9.52492E-01 + 2 4.09950E-01 -2.20340E-01 + 3 2.88134E-01 5.89095E-02 + 4 7.10558E-03 2.29656E-02 +4 0 *********** SCCC-ser-phe + 1 -8.29809E-01 9.37670E-01 + 2 4.27039E-01 -1.78466E-01 + 3 2.74963E-01 2.72161E-02 + 4 -8.49620E-03 4.09213E-02 +4 0 *********** SCCC-ser-ile + 1 -6.59256E-01 1.11401E+00 + 2 4.22297E-01 -2.32032E-01 + 3 2.53826E-01 8.84966E-02 + 4 2.36811E-02 2.29557E-02 +4 0 *********** SCCC-ser-leu + 1 -8.26008E-01 8.81905E-01 + 2 4.94684E-01 -2.48984E-01 + 3 2.57634E-01 4.86923E-02 + 4 1.86146E-02 1.20043E-02 +4 0 *********** SCCC-ser-val + 1 -7.12861E-01 1.02145E+00 + 2 4.48908E-01 -2.56107E-01 + 3 2.61644E-01 8.33860E-02 + 4 2.22000E-02 1.47398E-02 +4 0 *********** SCCC-ser-trp + 1 -7.35939E-01 1.02731E+00 + 2 3.56372E-01 -1.55509E-01 + 3 2.80891E-01 4.49671E-02 + 4 -1.09244E-02 4.27441E-02 +4 0 *********** SCCC-ser-tyr + 1 -8.13365E-01 9.36889E-01 + 2 4.24170E-01 -1.83317E-01 + 3 2.79732E-01 2.92346E-02 + 4 -8.21499E-03 3.97292E-02 +4 0 *********** SCCC-ser-ala + 1 -6.94355E-01 7.47595E-01 + 2 4.01523E-01 -2.42266E-01 + 3 3.03588E-01 3.89900E-03 + 4 7.86446E-03 2.13287E-02 +4 0 *********** SCCC-ser-gly + 1 1.77164E+00 3.10725E-01 + 2 -5.85324E-01 -7.31660E-02 + 3 -1.01387E-01 -4.59069E-02 + 4 1.34316E-01 8.63920E-02 +4 0 *********** SCCC-ser-thr + 1 -4.84627E-01 9.53395E-01 + 2 2.17104E-01 -2.83582E-02 + 3 2.94659E-01 6.90198E-03 + 4 -1.19554E-02 7.05146E-02 +4 0 *********** SCCC-ser-ser + 1 -6.21312E-01 1.49267E+00 + 2 3.92170E-01 3.28443E-01 + 3 4.93930E-02 3.05009E-02 + 4 -6.14712E-02 1.08455E-01 +4 0 *********** SCCC-ser-gln + 1 -5.33111E-01 1.14069E+00 + 2 2.83721E-01 -9.01366E-02 + 3 3.01803E-01 4.71410E-02 + 4 -1.19502E-02 5.74736E-02 +4 0 *********** SCCC-ser-asn + 1 -3.84750E-01 1.32124E+00 + 2 1.61357E-01 2.77083E-01 + 3 2.03604E-01 -4.29290E-02 + 4 -4.13240E-02 1.18300E-01 +4 0 *********** SCCC-ser-glu + 1 -6.14153E-01 1.17658E+00 + 2 3.45757E-01 -7.75638E-02 + 3 2.75174E-01 4.37628E-02 + 4 -7.45559E-03 6.14123E-02 +4 0 *********** SCCC-ser-asp + 1 -1.86171E-01 1.47209E+00 + 2 7.09682E-02 2.36619E-01 + 3 2.43295E-01 5.22303E-02 + 4 -7.72583E-02 7.89627E-02 +4 0 *********** SCCC-ser-his + 1 -6.69450E-01 1.34906E+00 + 2 3.61362E-01 5.03783E-02 + 3 1.78236E-01 7.50658E-02 + 4 -2.01136E-02 7.16205E-02 +4 0 *********** SCCC-ser-arg + 1 -6.37662E-01 9.32217E-01 + 2 3.70289E-01 -2.52955E-01 + 3 3.15748E-01 5.65638E-02 + 4 -4.68488E-03 2.00131E-02 +4 0 *********** SCCC-ser-lys + 1 -7.09024E-01 8.53952E-01 + 2 4.41752E-01 -2.78632E-01 + 3 2.81905E-01 5.04275E-02 + 4 1.69044E-02 1.04063E-02 +4 0 *********** SCCC-ser-pro + 1 -9.67425E-01 1.39575E+00 + 2 4.11182E-01 6.44769E-01 + 3 1.03654E-01 1.95730E-02 + 4 -1.72233E-01 9.52962E-02 +4 0 *********** SCCC-gln-cys + 1 -1.34193E-01 6.95126E-01 + 2 1.36249E-01 -1.25291E-01 + 3 -4.39939E-02 1.41835E-02 + 4 -3.51733E-02 1.31322E-02 +4 0 *********** SCCC-gln-met + 1 -1.40747E-01 5.93268E-01 + 2 9.50158E-02 -1.57052E-01 + 3 -3.29856E-02 -3.69531E-03 + 4 -3.20695E-02 1.00777E-03 +4 0 *********** SCCC-gln-phe + 1 -1.85231E-01 6.00285E-01 + 2 1.17086E-01 -1.55367E-01 + 3 -4.40100E-02 -1.46880E-04 + 4 -2.94278E-02 -5.55207E-04 +4 0 *********** SCCC-gln-ile + 1 -9.10324E-02 6.44284E-01 + 2 8.31625E-02 -1.60026E-01 + 3 -2.21222E-02 1.02181E-02 + 4 -3.45467E-02 4.52397E-03 +4 0 *********** SCCC-gln-leu + 1 -1.75889E-01 5.70684E-01 + 2 1.03674E-01 -1.74521E-01 + 3 -4.09702E-02 -8.32933E-04 + 4 -2.97803E-02 -3.97702E-03 +4 0 *********** SCCC-gln-val + 1 -1.17794E-01 6.14597E-01 + 2 8.70584E-02 -1.66263E-01 + 3 -2.69350E-02 4.96618E-03 + 4 -3.28492E-02 6.00545E-04 +4 0 *********** SCCC-gln-trp + 1 -1.53299E-01 6.24973E-01 + 2 1.08601E-01 -1.40354E-01 + 3 -3.62284E-02 -1.33675E-05 + 4 -3.25877E-02 3.49419E-03 +4 0 *********** SCCC-gln-tyr + 1 -1.80419E-01 5.98660E-01 + 2 1.14837E-01 -1.55866E-01 + 3 -4.31960E-02 -8.29990E-04 + 4 -2.94669E-02 -2.09085E-04 +4 0 *********** SCCC-gln-ala + 1 -1.72648E-01 5.03529E-01 + 2 8.54986E-02 -1.66546E-01 + 3 -4.37300E-02 -1.74088E-02 + 4 -2.66354E-02 -3.54927E-03 +4 0 *********** SCCC-gln-gly + 1 7.68867E-01 -4.83872E-02 + 2 -5.98158E-02 1.93480E-01 + 3 -5.95897E-02 8.53053E-04 + 4 -2.02137E-02 2.28224E-02 +4 0 *********** SCCC-gln-thr + 1 -1.03983E-01 5.91488E-01 + 2 9.45148E-02 -9.78836E-02 + 3 -3.46218E-02 -1.91000E-02 + 4 -2.38546E-02 7.09047E-03 +4 0 *********** SCCC-gln-ser + 1 -1.49127E-01 7.45891E-01 + 2 1.58965E-01 -1.33384E-01 + 3 -4.81319E-02 3.50647E-02 + 4 -4.05732E-02 1.50022E-02 +4 0 *********** SCCC-gln-gln + 1 -8.96216E-02 6.51434E-01 + 2 9.66373E-02 -1.23163E-01 + 3 -2.96888E-02 -1.83816E-03 + 4 -3.51919E-02 1.35639E-02 +4 0 *********** SCCC-gln-asn + 1 -1.04911E-01 6.91553E-01 + 2 1.37545E-01 -8.88920E-02 + 3 -5.17290E-02 6.11594E-03 + 4 -3.12069E-02 1.68626E-02 +4 0 *********** SCCC-gln-glu + 1 -1.10601E-01 6.73042E-01 + 2 1.11771E-01 -1.36486E-01 + 3 -3.39155E-02 9.31456E-03 + 4 -3.62744E-02 1.23069E-02 +4 0 *********** SCCC-gln-asp + 1 -2.98098E-02 6.82432E-01 + 2 1.00861E-01 -6.79492E-02 + 3 -3.73643E-02 -1.07486E-02 + 4 -3.56411E-02 3.22553E-02 +4 0 *********** SCCC-gln-his + 1 -1.32299E-01 7.16173E-01 + 2 1.32475E-01 -1.31555E-01 + 3 -3.64503E-02 2.25037E-02 + 4 -3.97687E-02 1.09480E-02 +4 0 *********** SCCC-gln-arg + 1 -1.19110E-01 5.73573E-01 + 2 7.84065E-02 -1.55219E-01 + 3 -2.99762E-02 -1.01147E-02 + 4 -2.99750E-02 3.08938E-03 +4 0 *********** SCCC-gln-lys + 1 -1.45598E-01 5.45942E-01 + 2 8.13527E-02 -1.73132E-01 + 3 -3.41550E-02 -7.35472E-03 + 4 -2.87123E-02 -3.80024E-03 +4 0 *********** SCCC-gln-pro + 1 -2.90448E-01 7.30120E-01 + 2 2.27678E-01 -9.03995E-02 + 3 -7.91464E-02 1.76609E-03 + 4 -6.82776E-02 -3.21575E-02 +4 0 *********** SCCC-asn-cys + 1 -1.62150E-01 9.56855E-01 + 2 3.46774E-01 6.06181E-02 + 3 -2.48439E-03 -1.07124E-01 + 4 -1.93826E-02 -5.75492E-03 +4 0 *********** SCCC-asn-met + 1 -2.65641E-01 7.96242E-01 + 2 2.76915E-01 -1.64132E-01 + 3 5.36865E-02 -1.30750E-01 + 4 6.16549E-03 -4.87446E-02 +4 0 *********** SCCC-asn-phe + 1 -3.43347E-01 7.96600E-01 + 2 3.02311E-01 -1.26055E-01 + 3 3.07028E-02 -1.49390E-01 + 4 9.55578E-03 -3.33538E-02 +4 0 *********** SCCC-asn-ile + 1 -1.76683E-01 8.81392E-01 + 2 2.91790E-01 -1.55566E-01 + 3 3.48252E-02 -8.64962E-02 + 4 8.49137E-03 -5.88552E-02 +4 0 *********** SCCC-asn-leu + 1 -3.48201E-01 7.56475E-01 + 2 3.06465E-01 -2.02490E-01 + 3 3.34965E-02 -1.42360E-01 + 4 1.40298E-02 -5.24899E-02 +4 0 *********** SCCC-asn-val + 1 -2.35641E-01 8.31220E-01 + 2 2.90214E-01 -1.84412E-01 + 3 4.13827E-02 -1.06222E-01 + 4 1.25033E-02 -5.92918E-02 +4 0 *********** SCCC-asn-trp + 1 -2.66358E-01 8.45706E-01 + 2 2.78264E-01 -8.90219E-02 + 3 4.03001E-02 -1.27723E-01 + 4 1.20405E-03 -3.48995E-02 +4 0 *********** SCCC-asn-tyr + 1 -3.34660E-01 7.94759E-01 + 2 2.99689E-01 -1.31033E-01 + 3 3.36287E-02 -1.49084E-01 + 4 9.12004E-03 -3.43792E-02 +4 0 *********** SCCC-asn-ala + 1 -3.30662E-01 6.69391E-01 + 2 2.48345E-01 -2.23211E-01 + 3 5.77542E-02 -1.72134E-01 + 4 3.82538E-03 -4.57734E-02 +4 0 *********** SCCC-asn-gly + 1 1.10894E+00 -1.29810E-01 + 2 -4.78939E-01 7.85185E-02 + 3 -7.36233E-02 -1.00234E-01 + 4 2.99417E-02 -9.03175E-03 +4 0 *********** SCCC-asn-thr + 1 -1.51014E-01 8.07619E-01 + 2 2.17752E-01 -1.99694E-02 + 3 7.28192E-02 -1.41545E-01 + 4 3.57693E-03 -7.97927E-03 +4 0 *********** SCCC-asn-ser + 1 -1.31708E-01 1.06546E+00 + 2 4.34947E-01 1.74209E-01 + 3 -7.78470E-02 -4.52594E-02 + 4 -4.85106E-02 1.14087E-02 +4 0 *********** SCCC-asn-gln + 1 -1.21385E-01 8.99405E-01 + 2 2.65511E-01 -4.19733E-02 + 3 5.20222E-02 -1.10583E-01 + 4 -1.46111E-02 -2.96657E-02 +4 0 *********** SCCC-asn-asn + 1 -5.08046E-02 9.88061E-01 + 2 3.16621E-01 1.83519E-01 + 3 -1.77269E-02 -1.06868E-01 + 4 -4.05749E-02 1.86697E-02 +4 0 *********** SCCC-asn-glu + 1 -1.57210E-01 9.22129E-01 + 2 3.11531E-01 -3.52836E-02 + 3 2.48361E-02 -1.04413E-01 + 4 -1.10658E-02 -3.04204E-02 +4 0 *********** SCCC-asn-asp + 1 9.55026E-02 1.01758E+00 + 2 2.48931E-01 1.71751E-01 + 3 3.33383E-02 -7.99290E-02 + 4 -7.93974E-02 1.49526E-02 +4 0 *********** SCCC-asn-his + 1 -1.50728E-01 1.00865E+00 + 2 3.59980E-01 6.26670E-02 + 3 -1.59120E-02 -6.06809E-02 + 4 -2.20277E-02 -1.97543E-02 +4 0 *********** SCCC-asn-arg + 1 -2.31193E-01 7.75213E-01 + 2 2.43046E-01 -1.87487E-01 + 3 6.78871E-02 -1.37402E-01 + 4 8.71368E-04 -4.71793E-02 +4 0 *********** SCCC-asn-lys + 1 -2.94462E-01 7.32113E-01 + 2 2.65544E-01 -2.33553E-01 + 3 5.34956E-02 -1.38595E-01 + 4 1.06220E-02 -5.66873E-02 +4 0 *********** SCCC-asn-pro + 1 -3.40017E-01 1.01307E+00 + 2 4.38875E-01 3.77154E-01 + 3 -3.01538E-02 -1.07491E-01 + 4 -1.02658E-01 -4.59325E-02 +4 0 *********** SCCC-glu-cys + 1 -1.75028E-01 7.93185E-01 + 2 1.39923E-01 -1.97325E-01 + 3 5.11717E-03 -4.48841E-02 + 4 -2.09619E-02 4.12788E-03 +4 0 *********** SCCC-glu-met + 1 -1.73920E-01 6.75570E-01 + 2 9.16265E-02 -2.19977E-01 + 3 5.01779E-03 -6.20543E-02 + 4 -1.83131E-02 -7.12865E-03 +4 0 *********** SCCC-glu-phe + 1 -2.26687E-01 6.83802E-01 + 2 1.18721E-01 -2.18522E-01 + 3 -5.53577E-03 -5.69417E-02 + 4 -1.52122E-02 -7.95138E-03 +4 0 *********** SCCC-glu-ile + 1 -1.22022E-01 7.37308E-01 + 2 7.53497E-02 -2.28979E-01 + 3 1.52193E-02 -4.74620E-02 + 4 -2.20326E-02 -5.38584E-03 +4 0 *********** SCCC-glu-leu + 1 -2.13868E-01 6.50347E-01 + 2 1.02371E-01 -2.38147E-01 + 3 -6.84325E-03 -5.99558E-02 + 4 -1.60185E-02 -1.25296E-02 +4 0 *********** SCCC-glu-val + 1 -1.50483E-01 7.02101E-01 + 2 8.11514E-02 -2.33310E-01 + 3 9.48777E-03 -5.28115E-02 + 4 -1.98443E-02 -8.59830E-03 +4 0 *********** SCCC-glu-trp + 1 -1.90709E-01 7.12034E-01 + 2 1.08397E-01 -2.03549E-01 + 3 5.93232E-03 -5.50367E-02 + 4 -1.87646E-02 -3.46632E-03 +4 0 *********** SCCC-glu-tyr + 1 -2.20808E-01 6.81845E-01 + 2 1.15825E-01 -2.18922E-01 + 3 -4.88019E-03 -5.82385E-02 + 4 -1.52258E-02 -7.67458E-03 +4 0 *********** SCCC-glu-ala + 1 -2.02807E-01 5.71139E-01 + 2 8.14762E-02 -2.19988E-01 + 3 -1.40082E-02 -7.89186E-02 + 4 -1.19888E-02 -1.04592E-02 +4 0 *********** SCCC-glu-gly + 1 8.97790E-01 -2.27123E-02 + 2 -2.62402E-02 2.74987E-01 + 3 7.65727E-03 1.24542E-02 + 4 -1.52370E-02 8.04106E-03 +4 0 *********** SCCC-glu-thr + 1 -1.26316E-01 6.66038E-01 + 2 9.50929E-02 -1.45733E-01 + 3 6.48408E-03 -7.28985E-02 + 4 -7.56382E-03 2.86168E-03 +4 0 *********** SCCC-glu-ser + 1 -2.03413E-01 8.58359E-01 + 2 1.66860E-01 -2.20439E-01 + 3 6.60586E-03 -2.01982E-02 + 4 -2.94999E-02 3.44116E-03 +4 0 *********** SCCC-glu-gln + 1 -1.16987E-01 7.41144E-01 + 2 9.21413E-02 -1.86101E-01 + 3 1.45002E-02 -6.22335E-02 + 4 -2.07142E-02 5.13481E-03 +4 0 *********** SCCC-glu-asn + 1 -1.34928E-01 7.81608E-01 + 2 1.43251E-01 -1.48459E-01 + 3 -4.90144E-03 -5.56245E-02 + 4 -1.31215E-02 7.87766E-03 +4 0 *********** SCCC-glu-glu + 1 -1.45328E-01 7.68498E-01 + 2 1.09251E-01 -2.06419E-01 + 3 1.10565E-02 -5.13099E-02 + 4 -2.27145E-02 2.62237E-03 +4 0 *********** SCCC-glu-asp + 1 -4.44767E-02 7.71662E-01 + 2 9.57822E-02 -1.23086E-01 + 3 1.18016E-02 -7.93886E-02 + 4 -1.81803E-02 2.32727E-02 +4 0 *********** SCCC-glu-his + 1 -1.77390E-01 8.22192E-01 + 2 1.35512E-01 -2.10222E-01 + 3 1.66831E-02 -3.09861E-02 + 4 -2.79671E-02 2.59738E-03 +4 0 *********** SCCC-glu-arg + 1 -1.46782E-01 6.52472E-01 + 2 7.13978E-02 -2.14584E-01 + 3 5.11771E-03 -7.00618E-02 + 4 -1.59487E-02 -4.55723E-03 +4 0 *********** SCCC-glu-lys + 1 -1.76250E-01 6.21346E-01 + 2 7.58678E-02 -2.33049E-01 + 3 -2.59398E-03 -6.66189E-02 + 4 -1.48581E-02 -1.15323E-02 +4 0 *********** SCCC-glu-pro + 1 -3.72547E-01 8.37364E-01 + 2 2.71202E-01 -1.95828E-01 + 3 -7.88203E-03 -1.39372E-02 + 4 -6.89503E-02 -3.81628E-02 +4 0 *********** SCCC-asp-cys + 1 6.89146E-03 9.62901E-01 + 2 2.89389E-01 2.34632E-01 + 3 6.71682E-02 -1.58876E-01 + 4 9.88754E-02 9.45503E-03 +4 0 *********** SCCC-asp-met + 1 -1.63376E-01 7.49125E-01 + 2 2.66037E-01 -2.98849E-02 + 3 1.20566E-01 -1.84298E-01 + 4 1.11529E-01 -1.32414E-02 +4 0 *********** SCCC-asp-phe + 1 -2.29384E-01 7.55678E-01 + 2 2.61144E-01 6.87120E-03 + 3 1.08042E-01 -2.08570E-01 + 4 1.11254E-01 9.27824E-04 +4 0 *********** SCCC-asp-ile + 1 -5.28974E-02 8.29422E-01 + 2 2.91790E-01 4.88933E-03 + 3 9.00759E-02 -1.52680E-01 + 4 1.19320E-01 -2.24447E-02 +4 0 *********** SCCC-asp-leu + 1 -2.40931E-01 7.02691E-01 + 2 2.86859E-01 -6.60185E-02 + 3 1.08285E-01 -2.05115E-01 + 4 1.14096E-01 -1.03636E-02 +4 0 *********** SCCC-asp-val + 1 -1.21797E-01 7.76321E-01 + 2 2.86876E-01 -3.45549E-02 + 3 1.02586E-01 -1.70534E-01 + 4 1.19843E-01 -1.94708E-02 +4 0 *********** SCCC-asp-trp + 1 -1.54704E-01 8.11497E-01 + 2 2.42768E-01 4.74845E-02 + 3 1.07068E-01 -1.83322E-01 + 4 1.08048E-01 -4.05058E-03 +4 0 *********** SCCC-asp-tyr + 1 -2.22323E-01 7.53145E-01 + 2 2.62355E-01 1.71466E-03 + 3 1.10226E-01 -2.07274E-01 + 4 1.11028E-01 -4.76266E-04 +4 0 *********** SCCC-asp-ala + 1 -2.58419E-01 6.24448E-01 + 2 2.47257E-01 -1.18176E-01 + 3 1.31675E-01 -2.10078E-01 + 4 8.96703E-02 -1.46616E-02 +4 0 *********** SCCC-asp-gly + 1 1.11938E+00 -4.79483E-01 + 2 -5.39968E-01 -2.59984E-01 + 3 -4.20150E-02 -6.95953E-02 + 4 6.07620E-02 -6.31520E-03 +4 0 *********** SCCC-asp-thr + 1 -7.14183E-02 7.90607E-01 + 2 1.99141E-01 8.39682E-02 + 3 1.38223E-01 -1.56640E-01 + 4 8.44660E-02 6.23549E-03 +4 0 *********** SCCC-asp-ser + 1 1.48522E-01 1.14542E+00 + 2 3.41212E-01 4.51183E-01 + 3 -4.27583E-02 -8.22659E-02 + 4 4.58009E-02 1.89451E-02 +4 0 *********** SCCC-asp-gln + 1 -3.80731E-03 8.76195E-01 + 2 2.52369E-01 1.02246E-01 + 3 1.12769E-01 -1.53550E-01 + 4 9.98621E-02 -1.12339E-02 +4 0 *********** SCCC-asp-asn + 1 1.22758E-01 1.04207E+00 + 2 2.53169E-01 3.63126E-01 + 3 3.65086E-02 -1.26146E-01 + 4 5.72966E-02 1.44893E-02 +4 0 *********** SCCC-asp-glu + 1 -1.60424E-02 8.99494E-01 + 2 2.84138E-01 1.27096E-01 + 3 9.00957E-02 -1.62470E-01 + 4 1.09158E-01 -7.72673E-03 +4 0 *********** SCCC-asp-asp + 1 2.59374E-01 1.06658E+00 + 2 2.34343E-01 3.50566E-01 + 3 7.94228E-02 -7.82301E-02 + 4 3.04771E-02 3.42785E-03 +4 0 *********** SCCC-asp-his + 1 4.14244E-02 1.01882E+00 + 2 3.00553E-01 2.68657E-01 + 3 3.96480E-02 -1.19962E-01 + 4 9.49039E-02 8.52413E-03 +4 0 *********** SCCC-asp-arg + 1 -1.43057E-01 7.27323E-01 + 2 2.47012E-01 -6.37525E-02 + 3 1.29984E-01 -1.81607E-01 + 4 9.96790E-02 -1.96414E-02 +4 0 *********** SCCC-asp-lys + 1 -2.06415E-01 6.77904E-01 + 2 2.68843E-01 -1.08164E-01 + 3 1.19636E-01 -1.89430E-01 + 4 1.04245E-01 -1.92013E-02 +4 0 *********** SCCC-asp-pro + 1 -1.38898E-01 1.27123E+00 + 2 1.99963E-01 7.69688E-01 + 3 1.91683E-01 -3.21063E-01 + 4 -1.48049E-01 2.78634E-01 +4 0 *********** SCCC-his-cys + 1 -3.69345E-01 1.02232E+00 + 2 2.73396E-01 -1.37066E-01 + 3 5.51468E-02 -1.69168E-01 + 4 -7.02196E-02 2.82981E-02 +4 0 *********** SCCC-his-met + 1 -3.81561E-01 8.61414E-01 + 2 2.24917E-01 -2.76206E-01 + 3 6.00277E-02 -1.65478E-01 + 4 -4.49430E-02 -4.76821E-02 +4 0 *********** SCCC-his-phe + 1 -4.68949E-01 8.57245E-01 + 2 2.62629E-01 -2.41380E-01 + 3 4.20567E-02 -1.82999E-01 + 4 -4.95250E-02 -3.34942E-02 +4 0 *********** SCCC-his-ile + 1 -3.28031E-01 9.70230E-01 + 2 2.22628E-01 -3.00284E-01 + 3 4.74535E-02 -1.22181E-01 + 4 -3.95713E-02 -4.37272E-02 +4 0 *********** SCCC-his-leu + 1 -4.56076E-01 8.14821E-01 + 2 2.65737E-01 -2.99845E-01 + 3 2.74991E-02 -1.75545E-01 + 4 -3.45093E-02 -5.38870E-02 +4 0 *********** SCCC-his-val + 1 -3.66815E-01 9.09384E-01 + 2 2.32540E-01 -3.08934E-01 + 3 4.54471E-02 -1.39055E-01 + 4 -3.53282E-02 -5.26108E-02 +4 0 *********** SCCC-his-trp + 1 -4.04562E-01 9.12636E-01 + 2 2.29576E-01 -2.23804E-01 + 3 6.41183E-02 -1.61855E-01 + 4 -5.73424E-02 -3.13866E-02 +4 0 *********** SCCC-his-tyr + 1 -4.58121E-01 8.55671E-01 + 2 2.57802E-01 -2.45122E-01 + 3 4.46526E-02 -1.83509E-01 + 4 -4.96869E-02 -3.37290E-02 +4 0 *********** SCCC-his-ala + 1 -3.95989E-01 7.05652E-01 + 2 2.07209E-01 -2.84327E-01 + 3 4.39849E-02 -2.13866E-01 + 4 -4.07812E-02 -5.09985E-02 +4 0 *********** SCCC-his-gly + 1 1.25852E+00 1.76141E-01 + 2 -2.77315E-01 3.24357E-01 + 3 4.54429E-02 -7.91989E-02 + 4 1.99718E-02 4.65286E-02 +4 0 *********** SCCC-his-thr + 1 -2.58759E-01 8.49473E-01 + 2 1.63800E-01 -1.27977E-01 + 3 9.93722E-02 -1.98211E-01 + 4 -4.68005E-02 1.04977E-03 +4 0 *********** SCCC-his-ser + 1 -4.42381E-01 1.12152E+00 + 2 3.64904E-01 -1.17923E-01 + 3 1.22945E-02 -1.22412E-01 + 4 -8.14961E-02 5.24886E-02 +4 0 *********** SCCC-his-gln + 1 -2.74803E-01 9.71741E-01 + 2 1.86757E-01 -1.96807E-01 + 3 9.06279E-02 -1.60756E-01 + 4 -7.07205E-02 -7.42647E-03 +4 0 *********** SCCC-his-asn + 1 -2.59373E-01 1.01077E+00 + 2 2.37818E-01 -1.69224E-02 + 3 5.04090E-02 -2.04248E-01 + 4 -6.44461E-02 6.27076E-02 +4 0 *********** SCCC-his-glu + 1 -3.34689E-01 1.00225E+00 + 2 2.34058E-01 -2.08542E-01 + 3 6.62179E-02 -1.52845E-01 + 4 -6.77561E-02 -2.88808E-03 +4 0 *********** SCCC-his-asp + 1 -1.13489E-01 1.05146E+00 + 2 1.36018E-01 -4.44790E-02 + 3 1.26749E-01 -1.82384E-01 + 4 -1.23555E-01 6.77906E-02 +4 0 *********** SCCC-his-his + 1 -3.94646E-01 1.08754E+00 + 2 2.91579E-01 -1.75765E-01 + 3 5.16481E-02 -1.10558E-01 + 4 -7.10761E-02 5.27062E-03 +4 0 *********** SCCC-his-arg + 1 -3.30066E-01 8.37721E-01 + 2 1.84874E-01 -2.86796E-01 + 3 7.31266E-02 -1.74279E-01 + 4 -5.31747E-02 -4.43825E-02 +4 0 *********** SCCC-his-lys + 1 -3.81706E-01 7.86125E-01 + 2 2.18531E-01 -3.16421E-01 + 3 4.33274E-02 -1.75276E-01 + 4 -3.24525E-02 -5.78990E-02 +4 0 *********** SCCC-his-pro + 1 -7.30659E-01 1.01721E+00 + 2 4.71006E-01 1.74010E-02 + 3 6.27875E-02 -1.49403E-01 + 4 -1.64736E-01 2.55952E-02 +4 0 *********** SCCC-arg-cys + 1 -4.73342E-01 2.53493E-01 + 2 -1.04818E-01 -1.89795E-02 + 3 7.72408E-02 4.49749E-02 + 4 -7.40174E-02 1.81466E-04 +4 0 *********** SCCC-arg-met + 1 -4.05113E-01 1.78167E-01 + 2 -6.21818E-02 2.92029E-02 + 3 4.53693E-02 3.55998E-02 + 4 -5.40860E-02 -8.65102E-03 +4 0 *********** SCCC-arg-phe + 1 -4.23597E-01 1.58949E-01 + 2 -6.66038E-02 2.47021E-02 + 3 5.03868E-02 4.11327E-02 + 4 -5.78930E-02 -1.16976E-02 +4 0 *********** SCCC-arg-ile + 1 -4.15299E-01 2.35567E-01 + 2 -7.24346E-02 2.09376E-02 + 3 5.24164E-02 2.56747E-02 + 4 -5.30972E-02 2.01269E-03 +4 0 *********** SCCC-arg-leu + 1 -3.98462E-01 1.45644E-01 + 2 -5.52901E-02 4.37980E-02 + 3 4.47608E-02 3.54917E-02 + 4 -5.30811E-02 -9.74845E-03 +4 0 *********** SCCC-arg-val + 1 -4.06142E-01 2.03001E-01 + 2 -6.40740E-02 3.03356E-02 + 3 4.75051E-02 2.89481E-02 + 4 -5.20303E-02 -2.96945E-03 +4 0 *********** SCCC-arg-trp + 1 -4.32196E-01 1.90354E-01 + 2 -7.31097E-02 1.01073E-02 + 3 5.22349E-02 4.08552E-02 + 4 -5.90120E-02 -1.00659E-02 +4 0 *********** SCCC-arg-tyr + 1 -4.21075E-01 1.60625E-01 + 2 -6.61055E-02 2.56922E-02 + 3 4.99396E-02 4.05342E-02 + 4 -5.75701E-02 -1.11830E-02 +4 0 *********** SCCC-arg-ala + 1 -3.62189E-01 1.07613E-01 + 2 -3.86273E-02 5.48172E-02 + 3 3.46412E-02 3.64830E-02 + 4 -4.69961E-02 -1.27651E-02 +4 0 *********** SCCC-arg-gly + 1 4.00182E-01 4.17668E-01 + 2 1.17543E-01 -2.63219E-02 + 3 3.09356E-02 8.67132E-02 + 4 -2.98912E-02 6.19530E-02 +4 0 *********** SCCC-arg-thr + 1 -4.09575E-01 1.99549E-01 + 2 -7.32878E-02 -1.88423E-03 + 3 4.29009E-02 4.11909E-02 + 4 -5.15602E-02 -1.08618E-02 +4 0 *********** SCCC-arg-ser + 1 -5.05874E-01 2.84182E-01 + 2 -1.22501E-01 -3.54938E-02 + 3 9.70116E-02 4.64495E-02 + 4 -8.46584E-02 8.18824E-03 +4 0 *********** SCCC-arg-gln + 1 -4.32396E-01 2.43546E-01 + 2 -8.51436E-02 -2.74496E-03 + 3 5.82585E-02 3.79556E-02 + 4 -6.26550E-02 -2.04682E-03 +4 0 *********** SCCC-arg-asn + 1 -4.75275E-01 2.70643E-01 + 2 -1.13187E-01 -3.66262E-02 + 3 8.06719E-02 4.89900E-02 + 4 -7.54243E-02 1.54695E-03 +4 0 *********** SCCC-arg-glu + 1 -4.47872E-01 2.47488E-01 + 2 -9.19302E-02 -2.85206E-03 + 3 6.66418E-02 3.77559E-02 + 4 -6.67127E-02 9.88276E-04 +4 0 *********** SCCC-arg-asp + 1 -4.50217E-01 3.01442E-01 + 2 -1.09243E-01 -3.98998E-02 + 3 7.44890E-02 4.61206E-02 + 4 -7.56613E-02 6.91330E-03 +4 0 *********** SCCC-arg-his + 1 -4.81948E-01 2.64773E-01 + 2 -1.06189E-01 -2.30736E-02 + 3 7.85526E-02 4.26425E-02 + 4 -7.31967E-02 7.22995E-04 +4 0 *********** SCCC-arg-arg + 1 -3.87081E-01 1.77815E-01 + 2 -5.42853E-02 3.40488E-02 + 3 4.03228E-02 3.28638E-02 + 4 -5.03760E-02 -6.84053E-03 +4 0 *********** SCCC-arg-lys + 1 -3.75245E-01 1.46792E-01 + 2 -4.51987E-02 4.94359E-02 + 3 3.73444E-02 3.13716E-02 + 4 -4.69384E-02 -8.52284E-03 +4 0 *********** SCCC-arg-pro + 1 -5.95886E-01 2.06751E-01 + 2 -8.81570E-02 -8.15618E-02 + 3 7.14983E-02 1.19196E-01 + 4 -9.18050E-02 -5.95070E-02 +4 0 *********** SCCC-lys-cys + 1 -5.47372E-01 3.16605E-01 + 2 -2.87129E-01 -4.87277E-02 + 3 6.85147E-02 7.82231E-02 + 4 -2.52364E-02 4.46998E-03 +4 0 *********** SCCC-lys-met + 1 -4.60087E-01 1.84547E-01 + 2 -1.81462E-01 5.61335E-02 + 3 1.04843E-02 7.62134E-02 + 4 -2.33361E-02 -2.58159E-02 +4 0 *********** SCCC-lys-phe + 1 -4.80395E-01 1.59179E-01 + 2 -1.92525E-01 3.81188E-02 + 3 1.47921E-02 9.02307E-02 + 4 -2.21454E-02 -2.78217E-02 +4 0 *********** SCCC-lys-ile + 1 -4.74587E-01 2.65560E-01 + 2 -2.07996E-01 5.01665E-02 + 3 3.24299E-02 5.54556E-02 + 4 -2.36470E-02 -1.53426E-02 +4 0 *********** SCCC-lys-leu + 1 -4.50611E-01 1.36362E-01 + 2 -1.69617E-01 7.94878E-02 + 3 7.67290E-03 8.55450E-02 + 4 -2.33045E-02 -3.10951E-02 +4 0 *********** SCCC-lys-val + 1 -4.62113E-01 2.17145E-01 + 2 -1.88623E-01 6.44282E-02 + 3 2.02094E-02 6.54751E-02 + 4 -2.39116E-02 -2.27431E-02 +4 0 *********** SCCC-lys-trp + 1 -4.93534E-01 2.07583E-01 + 2 -2.05569E-01 1.39425E-02 + 3 2.22329E-02 8.05416E-02 + 4 -2.31722E-02 -2.09946E-02 +4 0 *********** SCCC-lys-tyr + 1 -4.77446E-01 1.61184E-01 + 2 -1.91261E-01 4.10369E-02 + 3 1.41410E-02 8.90870E-02 + 4 -2.22685E-02 -2.77056E-02 +4 0 *********** SCCC-lys-ala + 1 -4.11165E-01 8.80741E-02 + 2 -1.28881E-01 9.94373E-02 + 3 -1.00122E-02 8.75506E-02 + 4 -2.35571E-02 -3.16775E-02 +4 0 *********** SCCC-lys-gly + 1 5.25954E-01 4.79788E-01 + 2 3.34916E-01 -8.65974E-02 + 3 4.33983E-02 1.24438E-01 + 4 -4.31657E-04 3.26861E-02 +4 0 *********** SCCC-lys-thr + 1 -4.71676E-01 2.27090E-01 + 2 -1.95394E-01 -8.01890E-03 + 3 9.16728E-03 7.08142E-02 + 4 -1.90784E-02 -1.71305E-02 +4 0 *********** SCCC-lys-ser + 1 -5.98217E-01 3.88338E-01 + 2 -3.47037E-01 -9.79754E-02 + 3 1.20162E-01 7.50527E-02 + 4 -3.17903E-02 3.51891E-02 +4 0 *********** SCCC-lys-gln + 1 -4.96946E-01 2.88272E-01 + 2 -2.31370E-01 -2.69509E-03 + 3 3.46963E-02 6.54058E-02 + 4 -2.40756E-02 -7.89120E-03 +4 0 *********** SCCC-lys-asn + 1 -5.59296E-01 3.57317E-01 + 2 -3.04425E-01 -9.17428E-02 + 3 8.18186E-02 7.82304E-02 + 4 -2.80689E-02 1.91804E-02 +4 0 *********** SCCC-lys-glu + 1 -5.13847E-01 2.95140E-01 + 2 -2.52457E-01 -6.09678E-03 + 3 4.88495E-02 6.92841E-02 + 4 -2.43858E-02 -5.26692E-03 +4 0 *********** SCCC-lys-asp + 1 -5.31340E-01 3.98318E-01 + 2 -2.85858E-01 -8.13740E-02 + 3 6.60168E-02 6.04862E-02 + 4 -2.90134E-02 2.37989E-02 +4 0 *********** SCCC-lys-his + 1 -5.61080E-01 3.38925E-01 + 2 -2.96162E-01 -5.72318E-02 + 3 7.95857E-02 6.88026E-02 + 4 -2.57550E-02 1.00336E-02 +4 0 *********** SCCC-lys-arg + 1 -4.40771E-01 1.83017E-01 + 2 -1.61779E-01 6.94934E-02 + 3 3.89153E-03 7.17533E-02 + 4 -2.44256E-02 -2.49766E-02 +4 0 *********** SCCC-lys-lys + 1 -4.26222E-01 1.38297E-01 + 2 -1.45744E-01 9.62439E-02 + 3 1.82849E-04 7.59947E-02 + 4 -2.42978E-02 -2.99072E-02 +4 0 *********** SCCC-lys-pro + 1 -6.87509E-01 3.29153E-01 + 2 -3.35348E-01 -2.51436E-01 + 3 9.98007E-02 1.67332E-01 + 4 -6.37424E-02 2.57929E-02 +4 0 *********** SCCC-pro-cys + 1 4.82339E-01 1.42614E+00 + 2 2.73463E-03 -2.46321E-01 + 3 -7.23621E-02 -1.95558E-01 + 4 4.91904E-02 -1.21700E-01 +4 0 *********** SCCC-pro-met + 1 1.68794E-01 1.23060E+00 + 2 -2.47973E-01 -3.80756E-01 + 3 -4.89137E-02 -2.85234E-01 + 4 7.05047E-02 -3.45015E-02 +4 0 *********** SCCC-pro-phe + 1 7.60068E-02 1.33126E+00 + 2 -2.43027E-01 -4.13656E-01 + 3 -4.27590E-02 -2.69401E-01 + 4 8.27960E-02 -4.00862E-02 +4 0 *********** SCCC-pro-ile + 1 3.32850E-01 1.34111E+00 + 2 -2.82477E-01 -3.67684E-01 + 3 -2.03285E-02 -3.17522E-01 + 4 7.74037E-02 -4.01822E-02 +4 0 *********** SCCC-pro-leu + 1 3.23707E-02 1.27574E+00 + 2 -2.95285E-01 -4.75463E-01 + 3 -1.57196E-02 -2.72307E-01 + 4 6.35484E-02 -5.02080E-03 +4 0 *********** SCCC-pro-val + 1 2.19698E-01 1.30074E+00 + 2 -2.99856E-01 -4.07424E-01 + 3 -1.76088E-02 -3.10886E-01 + 4 7.62449E-02 -2.36822E-02 +4 0 *********** SCCC-pro-trp + 1 2.11003E-01 1.32354E+00 + 2 -2.08207E-01 -3.28018E-01 + 3 -5.88735E-02 -2.76918E-01 + 4 8.41015E-02 -5.71559E-02 +4 0 *********** SCCC-pro-tyr + 1 8.63762E-02 1.31518E+00 + 2 -2.42393E-01 -4.09271E-01 + 3 -4.62516E-02 -2.71177E-01 + 4 8.18826E-02 -4.06253E-02 +4 0 *********** SCCC-pro-ala + 1 1.64853E-02 1.04884E+00 + 2 -2.43450E-01 -3.94165E-01 + 3 -8.69073E-02 -2.30146E-01 + 4 4.56232E-02 -2.01726E-02 +4 0 *********** SCCC-pro-gly + 1 2.23240E+00 -2.14457E+00 + 2 -3.37741E-01 -2.83765E-01 + 3 -1.50305E-01 1.76072E-01 + 4 -3.74656E-02 1.51697E-02 +4 0 *********** SCCC-pro-thr + 1 3.32017E-01 1.04626E+00 + 2 -2.75534E-02 -1.86874E-01 + 3 -1.12255E-01 -1.98801E-01 + 4 3.64635E-02 -8.80600E-02 +4 0 *********** SCCC-pro-ser + 1 8.54398E-01 1.81527E+00 + 2 2.24325E-01 -1.46596E-01 + 3 8.57517E-02 -1.83586E-02 + 4 6.03122E-02 -7.05508E-02 +4 0 *********** SCCC-pro-gln + 1 4.44934E-01 1.25153E+00 + 2 -1.09365E-01 -2.30544E-01 + 3 -9.20696E-02 -2.62958E-01 + 4 5.94435E-02 -9.22573E-02 +4 0 *********** SCCC-pro-asn + 1 7.57578E-01 1.34308E+00 + 2 2.45102E-01 -2.32651E-02 + 3 -1.13890E-01 -5.77947E-02 + 4 1.66961E-02 -1.36478E-01 +4 0 *********** SCCC-pro-glu + 1 4.22861E-01 1.36719E+00 + 2 -1.29948E-01 -2.86940E-01 + 3 -6.70773E-02 -2.68784E-01 + 4 6.70893E-02 -9.16566E-02 +4 0 *********** SCCC-pro-asp + 1 1.06001E+00 1.34100E+00 + 2 2.62307E-01 1.31717E-01 + 3 -1.07909E-01 -9.61497E-02 + 4 4.65401E-02 -1.17995E-01 +4 0 *********** SCCC-pro-his + 1 5.51527E-01 1.63451E+00 + 2 -8.43776E-02 -2.48776E-01 + 3 -4.05782E-03 -2.49672E-01 + 4 9.46899E-02 -9.34989E-02 +4 0 *********** SCCC-pro-arg + 1 1.99155E-01 1.15004E+00 + 2 -2.60709E-01 -3.42296E-01 + 3 -7.54445E-02 -2.89494E-01 + 4 7.36528E-02 -3.76496E-02 +4 0 *********** SCCC-pro-lys + 1 9.07982E-02 1.14370E+00 + 2 -2.90373E-01 -4.16148E-01 + 3 -4.75112E-02 -2.68886E-01 + 4 5.70155E-02 -1.21007E-02 +4 0 *********** SCCC-pro-pro + 1 1.24017E+00 3.27182E+00 + 2 -1.12460E-01 4.91637E-01 + 3 -2.82130E-01 -1.04332E-01 + 4 7.16332E-02 -3.05457E-01 +4 0 *********** CCCS-cys-cys + 1 -9.81529E-01 -4.99751E-01 + 2 -1.09644E-01 -1.41325E-01 + 3 1.66508E-01 -1.41587E-01 + 4 -4.39297E-02 9.10503E-02 +4 0 *********** CCCS-cys-met + 1 -6.99952E-01 -1.25466E-02 + 2 -2.85225E-01 1.14027E-01 + 3 6.25110E-02 -1.10927E-01 + 4 9.64240E-03 4.31923E-02 +4 0 *********** CCCS-cys-phe + 1 -7.96678E-01 7.62314E-03 + 2 -1.22507E-01 3.16194E-01 + 3 -9.63393E-02 -6.52523E-02 + 4 6.16694E-02 3.56698E-02 +4 0 *********** CCCS-cys-ile + 1 -8.79423E-01 -5.23081E-02 + 2 -4.10713E-01 1.40084E-01 + 3 7.18166E-02 -1.91023E-01 + 4 -6.05884E-03 3.82424E-02 +4 0 *********** CCCS-cys-leu + 1 -5.81163E-01 2.21705E-01 + 2 -4.81013E-01 3.58596E-01 + 3 5.49719E-03 -8.37178E-02 + 4 -9.77924E-03 1.48720E-02 +4 0 *********** CCCS-cys-val + 1 -7.84291E-01 -2.84432E-03 + 2 -4.57495E-01 1.99446E-01 + 3 7.75864E-02 -1.60314E-01 + 4 5.15416E-03 3.40983E-02 +4 0 *********** CCCS-cys-trp + 1 -8.29444E-01 4.82686E-02 + 2 -1.53370E-01 2.12974E-01 + 3 -6.19886E-02 -9.43079E-02 + 4 5.74415E-02 3.56113E-02 +4 0 *********** CCCS-cys-tyr + 1 -7.86153E-01 1.26779E-02 + 2 -1.02654E-01 2.97115E-01 + 3 -9.95401E-02 -6.43182E-02 + 4 7.04470E-02 4.13411E-02 +4 0 *********** CCCS-cys-ala + 1 -5.17854E-01 7.94199E-03 + 2 -5.79857E-01 -2.26360E-01 + 3 1.02776E-01 -3.73167E-02 + 4 -7.85419E-03 -2.22182E-02 +4 0 *********** CCCS-cys-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-cys-thr - 1 -2.03248E-01 5.51263E-02 - 2 3.07864E-01 3.35407E-01 - 3 -1.31526E-01 5.76879E-02 - 4 7.76138E-02 4.93284E-02 - 5 -2.03731E-01 2.87956E-02 - 6 3.61882E-02 -8.21649E-02 -6 0 *********** CCCS-cys-ser - 1 -6.48842E-02 1.36898E-01 - 2 -2.85369E-01 7.40534E-01 - 3 -2.30651E-01 -5.16896E-02 - 4 -2.32559E-01 2.76752E-01 - 5 9.56038E-02 -1.75199E-01 - 6 -1.97013E-01 -5.81647E-01 -6 0 *********** CCCS-cys-gln - 1 -1.19089E-01 6.39442E-02 - 2 4.15720E-02 3.88808E-01 - 3 -1.11318E-01 -1.10958E-02 - 4 -6.28745E-02 9.33107E-02 - 5 -6.14000E-02 -2.63730E-02 - 6 -5.23861E-02 -2.09296E-01 -6 0 *********** CCCS-cys-asn - 1 -6.61606E-02 1.85503E-01 - 2 -3.57518E-01 3.10699E-01 - 3 -2.66973E-01 -9.44250E-02 - 4 -1.73004E-01 1.61665E-01 - 5 5.18439E-02 -1.19069E-01 - 6 -1.15785E-01 -3.27812E-01 -6 0 *********** CCCS-cys-glu - 1 -1.17844E-01 6.06832E-02 - 2 1.21560E-01 4.13331E-01 - 3 -9.32532E-02 4.89565E-03 - 4 -2.69192E-02 9.16398E-02 - 5 -7.55637E-02 -1.09408E-02 - 6 -3.02019E-02 -1.96423E-01 -6 0 *********** CCCS-cys-asp - 1 -4.71794E-02 1.49414E-01 - 2 -3.44561E-01 3.54102E-01 - 3 -2.33539E-01 1.73815E-02 - 4 -1.21900E-01 1.55722E-01 - 5 -2.29310E-02 -9.35304E-02 - 6 -1.09390E-01 -2.70399E-01 -6 0 *********** CCCS-cys-his - 1 -1.55821E-02 2.14894E-01 - 2 -3.18337E-01 2.50889E-01 - 3 -2.76280E-01 5.03498E-02 - 4 -5.66532E-02 9.58135E-02 - 5 -1.15559E-01 -4.55931E-02 - 6 -4.50136E-02 -1.25442E-01 -6 0 *********** CCCS-cys-arg - 1 -1.72816E-01 2.76509E-02 - 2 2.85707E-01 1.72018E-01 - 3 -6.59164E-02 -7.43103E-02 - 4 -1.07827E-02 6.06648E-02 - 5 -3.12455E-02 -3.30765E-02 - 6 -3.11861E-02 -1.57759E-01 -6 0 *********** CCCS-cys-lys - 1 -1.89653E-01 3.09404E-02 - 2 3.35374E-01 1.48211E-01 - 3 -7.36330E-02 -5.62915E-02 - 4 2.94976E-02 4.52978E-02 - 5 -5.82360E-02 -2.29557E-02 - 6 -6.81123E-03 -1.19752E-01 -6 0 *********** CCCS-cys-pro - 1 2.25358E-01 -5.76858E-01 - 2 -6.53319E-01 -6.51871E-01 - 3 -2.90103E-01 -4.75061E-01 - 4 -1.86345E-01 4.74952E-01 - 5 2.36789E-01 -9.96302E-02 - 6 -1.64613E-01 -5.16826E-01 -6 0 *********** CCCS-met-cys - 1 -7.34487E-01 3.09506E-01 - 2 -1.39018E-01 4.32778E-01 - 3 -1.92234E-01 -6.32933E-02 - 4 -1.21518E-01 7.41625E-02 - 5 -6.77158E-02 -4.29534E-02 - 6 -5.92468E-02 -2.18930E-01 -6 0 *********** CCCS-met-met - 1 -5.38620E-01 4.44836E-01 - 2 1.93475E-01 1.34595E-01 - 3 -1.07309E-01 1.13417E-02 - 4 -5.92730E-03 8.34853E-02 - 5 -1.17862E-01 -1.15213E-02 - 6 -1.13171E-02 -3.37062E-02 -6 0 *********** CCCS-met-phe - 1 -4.83090E-01 5.63426E-01 - 2 1.74892E-01 3.47418E-02 - 3 -5.34814E-02 -6.82614E-02 - 4 -2.15618E-02 6.91379E-02 - 5 -6.09399E-02 -3.46480E-02 - 6 -2.25282E-02 -3.01455E-02 -6 0 *********** CCCS-met-ile - 1 -5.75739E-01 5.47566E-01 - 2 2.52908E-01 1.03034E-01 - 3 -1.41761E-01 7.81617E-02 - 4 4.22093E-02 8.28848E-02 - 5 -1.64437E-01 2.79027E-03 - 6 1.18836E-02 4.28437E-02 -6 0 *********** CCCS-met-leu - 1 -4.62855E-01 4.96060E-01 - 2 3.75177E-01 6.70144E-03 - 3 7.00004E-02 -1.55550E-02 - 4 -2.89849E-02 9.18811E-02 - 5 4.07282E-02 -3.92495E-02 - 6 -2.99345E-02 -2.49611E-02 -6 0 *********** CCCS-met-val - 1 -5.30011E-01 5.34488E-01 - 2 2.55351E-01 3.50534E-02 - 3 -8.43881E-02 5.41744E-02 - 4 -7.14225E-03 8.91348E-02 - 5 -1.02092E-01 -9.93436E-03 - 6 -1.26755E-02 3.60313E-02 -6 0 *********** CCCS-met-trp - 1 -4.50958E-01 5.35591E-01 - 2 1.56596E-01 1.03637E-01 - 3 -7.30201E-02 -4.82778E-02 - 4 -2.59621E-02 7.66675E-02 - 5 -6.64170E-02 -2.92903E-02 - 6 -2.50582E-02 -4.72217E-02 -6 0 *********** CCCS-met-tyr - 1 -4.59146E-01 5.43189E-01 - 2 1.35086E-01 6.22810E-02 - 3 -2.61321E-02 -1.01795E-01 - 4 -6.90679E-02 9.18397E-02 - 5 -1.00117E-02 -4.86673E-02 - 6 -5.24642E-02 -8.88875E-02 -6 0 *********** CCCS-met-ala - 1 -6.49265E-01 1.57538E-01 - 2 2.94074E-01 4.38016E-01 - 3 -7.55584E-02 3.20068E-02 - 4 -1.49637E-01 1.84947E-01 - 5 9.80198E-03 -2.37352E-02 - 6 -1.18694E-01 -2.48590E-01 -6 0 *********** CCCS-met-gly +4 0 *********** CCCS-cys-thr + 1 -8.30177E-01 -3.53848E-02 + 2 -3.94740E-01 -2.22237E-03 + 3 7.19076E-02 -1.22610E-01 + 4 -7.73690E-03 1.97299E-02 +4 0 *********** CCCS-cys-ser + 1 -1.11675E+00 -9.04310E-01 + 2 7.00369E-03 -1.63392E-01 + 3 1.63316E-01 -1.70663E-01 + 4 -6.93816E-02 2.63151E-02 +4 0 *********** CCCS-cys-gln + 1 -8.54563E-01 -1.07630E-01 + 2 -1.87343E-01 -9.34115E-02 + 3 -5.30520E-02 -1.16920E-01 + 4 1.54047E-02 5.70308E-02 +4 0 *********** CCCS-cys-asn + 1 -9.28088E-01 -6.02095E-01 + 2 6.86611E-02 -2.44584E-01 + 3 6.24537E-02 -7.51201E-02 + 4 3.79455E-03 6.64844E-02 +4 0 *********** CCCS-cys-glu + 1 -9.51407E-01 -6.55904E-02 + 2 -2.34702E-01 -7.11047E-03 + 3 -5.47458E-02 -1.46273E-01 + 4 2.51454E-02 3.57427E-02 +4 0 *********** CCCS-cys-asp + 1 -1.01534E+00 -7.17179E-01 + 2 9.03379E-03 -2.23320E-01 + 3 9.16158E-02 -5.34428E-02 + 4 8.89365E-03 4.84009E-02 +4 0 *********** CCCS-cys-his + 1 -9.54598E-01 -5.73454E-01 + 2 1.16190E-01 -1.27483E-01 + 3 1.71071E-01 -1.29127E-01 + 4 -2.06691E-02 2.05881E-03 +4 0 *********** CCCS-cys-arg + 1 -6.59082E-01 1.28634E-01 + 2 -2.34765E-01 2.44536E-01 + 3 -2.41314E-02 -9.57468E-02 + 4 -7.47069E-03 1.40142E-02 +4 0 *********** CCCS-cys-lys + 1 -5.54585E-01 1.93256E-01 + 2 -3.58461E-01 2.39395E-01 + 3 5.44631E-02 -7.44114E-02 + 4 5.48193E-03 1.04960E-02 +4 0 *********** CCCS-cys-pro + 1 -1.57268E+00 -7.21704E-01 + 2 -4.01256E-02 5.03049E-02 + 3 -4.96014E-02 -4.51269E-01 + 4 -9.56046E-02 1.16484E-01 +4 0 *********** CCCS-met-cys + 1 -8.66203E-01 -4.35658E-01 + 2 7.94597E-02 -4.44697E-02 + 3 9.94323E-02 -1.10620E-01 + 4 -8.77444E-04 3.10846E-02 +4 0 *********** CCCS-met-met + 1 -6.13072E-01 2.17128E-02 + 2 -1.48139E-01 -1.24288E-02 + 3 2.29492E-02 -5.93085E-02 + 4 -9.03098E-03 4.49343E-02 +4 0 *********** CCCS-met-phe + 1 -6.58045E-01 8.08007E-02 + 2 -8.59951E-02 1.04368E-01 + 3 -1.01504E-01 -3.30910E-02 + 4 5.29134E-02 5.26243E-02 +4 0 *********** CCCS-met-ile + 1 -7.69788E-01 1.00031E-02 + 2 -1.68608E-01 -3.98670E-02 + 3 1.35835E-02 -1.08701E-01 + 4 -3.93300E-02 3.99990E-02 +4 0 *********** CCCS-met-leu + 1 -5.35859E-01 2.37305E-01 + 2 -3.01175E-01 7.29295E-02 + 3 -1.45616E-02 -3.71859E-02 + 4 -2.09997E-02 8.33643E-02 +4 0 *********** CCCS-met-val + 1 -6.85812E-01 6.09897E-02 + 2 -2.24886E-01 -1.19862E-02 + 3 1.67065E-02 -8.80205E-02 + 4 -3.09468E-02 6.03288E-02 +4 0 *********** CCCS-met-trp + 1 -7.04443E-01 9.44303E-02 + 2 -8.35085E-02 3.90069E-02 + 3 -6.82070E-02 -4.74457E-02 + 4 3.89369E-02 4.52790E-02 +4 0 *********** CCCS-met-tyr + 1 -6.48983E-01 7.76534E-02 + 2 -7.60514E-02 1.00872E-01 + 3 -9.86517E-02 -3.30396E-02 + 4 5.61998E-02 5.41831E-02 +4 0 *********** CCCS-met-ala + 1 -4.83644E-01 -5.25651E-03 + 2 -2.57531E-01 -2.26794E-01 + 3 5.53271E-02 -1.77366E-02 + 4 -6.24025E-02 -6.47984E-02 +4 0 *********** CCCS-met-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-met-thr - 1 -7.69075E-01 3.76115E-01 - 2 4.14929E-01 2.57125E-01 - 3 -1.53909E-01 8.25365E-02 - 4 -5.13141E-03 1.09179E-01 - 5 -1.71437E-01 1.61365E-02 - 6 -1.34392E-02 -3.07864E-02 -6 0 *********** CCCS-met-ser - 1 -9.07193E-01 1.68373E-01 - 2 -2.88639E-01 8.65869E-01 - 3 -2.21049E-01 -1.20509E-01 - 4 -2.27648E-01 5.83930E-02 - 5 1.97080E-02 -9.41836E-02 - 6 -8.38721E-02 -4.48484E-01 -6 0 *********** CCCS-met-gln - 1 -5.93482E-01 3.93832E-01 - 2 5.98647E-02 3.40968E-01 - 3 -1.66852E-01 6.29466E-03 - 4 -3.41352E-02 7.27062E-02 - 5 -1.35957E-01 -6.24105E-03 - 6 -2.08760E-02 -1.05664E-01 -6 0 *********** CCCS-met-asn - 1 -7.22476E-01 1.26125E-01 - 2 -3.98561E-01 3.79292E-01 - 3 -2.21557E-01 -1.38797E-01 - 4 -1.05891E-01 5.17197E-02 - 5 -2.63333E-02 -6.16737E-02 - 6 -6.52542E-02 -2.61900E-01 -6 0 *********** CCCS-met-glu - 1 -6.05155E-01 4.77734E-01 - 2 1.42747E-01 3.44824E-01 - 3 -1.62993E-01 4.35318E-02 - 4 -2.85344E-02 8.67631E-02 - 5 -1.28201E-01 1.95046E-05 - 6 -2.29850E-02 -7.21142E-02 -6 0 *********** CCCS-met-asp - 1 -8.17165E-01 -9.92268E-02 - 2 -2.96896E-01 4.95997E-01 - 3 -1.73975E-01 -7.18698E-03 - 4 -1.11204E-01 4.30202E-02 - 5 -8.74157E-02 -4.95023E-02 - 6 -5.30422E-02 -2.55125E-01 -6 0 *********** CCCS-met-his - 1 -6.69783E-01 3.41680E-01 - 2 -3.38944E-01 3.23020E-01 - 3 -3.10841E-01 -5.76625E-02 - 4 -2.76787E-02 2.02445E-02 - 5 -1.20742E-01 -3.28862E-02 - 6 -1.88590E-02 -1.19370E-01 -6 0 *********** CCCS-met-arg - 1 -4.23522E-01 4.49574E-01 - 2 1.99695E-01 8.52442E-02 - 3 -8.89823E-03 -4.10933E-02 - 4 -4.70793E-02 9.93867E-02 - 5 -2.64343E-02 -3.90948E-02 - 6 -3.61360E-02 -7.52071E-02 -6 0 *********** CCCS-met-lys - 1 -4.55844E-01 4.44740E-01 - 2 2.82442E-01 3.74083E-02 - 3 -3.10465E-02 -4.02216E-04 - 4 5.14216E-03 7.42740E-02 - 5 -6.77792E-02 -2.49729E-02 - 6 -5.15147E-03 -1.60042E-02 -6 0 *********** CCCS-met-pro - 1 1.03716E+00 2.12432E-01 - 2 -8.96469E-01 -4.75144E-01 - 3 -7.25667E-01 -7.76986E-01 - 4 -2.97956E-01 4.13991E-01 - 5 2.70151E-01 1.51386E-01 - 6 -1.30370E-01 -3.52118E-01 -6 0 *********** CCCS-phe-cys - 1 -8.75866E-01 8.02341E-01 - 2 -7.43017E-02 3.05266E-01 - 3 -2.00033E-01 -9.44923E-03 - 4 -5.31874E-02 9.53384E-02 - 5 -1.64369E-01 -1.03167E-02 - 6 -2.69415E-02 -5.62436E-02 -6 0 *********** CCCS-phe-met - 1 -4.25798E-01 7.01409E-01 - 2 9.51487E-02 4.84016E-02 - 3 -6.42424E-02 -6.06696E-02 - 4 3.22998E-02 9.79369E-02 - 5 -1.24677E-01 -1.75984E-02 - 6 2.20636E-03 -8.00234E-03 -6 0 *********** CCCS-phe-phe - 1 -2.70491E-01 8.60280E-01 - 2 -3.28107E-02 1.65233E-02 - 3 -6.50143E-02 -1.85787E-01 - 4 -2.37802E-02 6.99972E-02 - 5 -5.14470E-02 -3.40117E-02 - 6 -4.48839E-02 -3.33341E-02 -6 0 *********** CCCS-phe-ile - 1 -4.32705E-01 8.93811E-01 - 2 5.99170E-02 -1.72911E-02 - 3 -1.70760E-04 -4.25378E-02 - 4 8.06998E-02 1.45841E-01 - 5 -1.77861E-01 -3.51218E-02 - 6 4.64841E-02 2.00795E-03 -6 0 *********** CCCS-phe-leu - 1 -2.59015E-01 7.21621E-01 - 2 2.00353E-01 -1.36702E-01 - 3 1.13915E-01 -1.46197E-01 - 4 1.62792E-03 1.05742E-01 - 5 -1.57547E-02 -7.03507E-02 - 6 -6.35271E-03 -4.32138E-02 -6 0 *********** CCCS-phe-val - 1 -3.79690E-01 8.34919E-01 - 2 6.30869E-02 -9.27999E-02 - 3 4.25173E-02 -4.87624E-02 - 4 2.78515E-02 1.52874E-01 - 5 -1.33283E-01 -5.42872E-02 - 6 2.86656E-02 -1.05697E-02 -6 0 *********** CCCS-phe-trp - 1 -2.64689E-01 8.13134E-01 - 2 2.01594E-02 7.80805E-02 - 3 -1.01997E-01 -1.25120E-01 - 4 6.34574E-03 6.34687E-02 - 5 -8.98983E-02 -2.27110E-02 - 6 -2.22645E-02 -1.56062E-02 -6 0 *********** CCCS-phe-tyr - 1 -2.56103E-01 8.27283E-01 - 2 -5.69698E-02 5.96913E-02 - 3 -4.92783E-02 -2.17641E-01 - 4 -7.21825E-02 9.32166E-02 - 5 4.77401E-03 -4.74386E-02 - 6 -7.84155E-02 -9.11324E-02 -6 0 *********** CCCS-phe-ala - 1 -6.37247E-01 3.68657E-01 - 2 3.13579E-01 2.31488E-01 - 3 6.16279E-02 3.86003E-03 - 4 -1.40953E-01 1.75144E-01 - 5 8.64393E-02 -4.42932E-02 - 6 -1.02731E-01 -1.70337E-01 -6 0 *********** CCCS-phe-gly +4 0 *********** CCCS-met-thr + 1 -7.50182E-01 -7.13862E-03 + 2 -1.48158E-01 -9.85241E-02 + 3 1.94110E-02 -7.67674E-02 + 4 -4.58864E-02 1.16702E-02 +4 0 *********** CCCS-met-ser + 1 -1.07466E+00 -7.84380E-01 + 2 2.10572E-01 1.30160E-01 + 3 1.52089E-01 -2.05490E-01 + 4 -2.60098E-03 2.08907E-02 +4 0 *********** CCCS-met-gln + 1 -7.74784E-01 -9.34274E-02 + 2 -2.29268E-02 -1.00496E-01 + 3 -3.94836E-02 -1.04385E-01 + 4 -1.86197E-02 2.35040E-02 +4 0 *********** CCCS-met-asn + 1 -8.44036E-01 -5.57180E-01 + 2 1.78936E-01 -2.85897E-02 + 3 6.62377E-02 -9.25476E-02 + 4 4.13624E-02 4.11267E-02 +4 0 *********** CCCS-met-glu + 1 -8.55736E-01 -3.94036E-02 + 2 -4.11801E-02 -8.11488E-02 + 3 -5.44869E-02 -1.09475E-01 + 4 -1.65591E-02 1.37735E-02 +4 0 *********** CCCS-met-asp + 1 -9.36592E-01 -6.29915E-01 + 2 1.82784E-01 9.07202E-03 + 3 7.49978E-02 -1.06031E-01 + 4 4.70710E-02 3.33531E-02 +4 0 *********** CCCS-met-his + 1 -8.21352E-01 -5.34210E-01 + 2 1.69094E-01 3.83050E-03 + 3 1.30048E-01 -7.46808E-02 + 4 4.58805E-02 -1.08123E-02 +4 0 *********** CCCS-met-arg + 1 -5.77822E-01 1.50675E-01 + 2 -1.54964E-01 6.02103E-02 + 3 -3.15758E-02 -4.90978E-02 + 4 -4.68353E-03 3.30582E-02 +4 0 *********** CCCS-met-lys + 1 -4.99865E-01 1.99580E-01 + 2 -2.33587E-01 4.70035E-02 + 3 1.86719E-02 -2.35417E-02 + 4 -4.26733E-03 4.46749E-02 +4 0 *********** CCCS-met-pro + 1 -1.57885E+00 -5.75661E-01 + 2 4.14501E-01 1.72252E-01 + 3 -1.15299E-01 -4.69122E-01 + 4 -4.85505E-02 7.85129E-02 +4 0 *********** CCCS-phe-cys + 1 -9.12821E-01 -3.77321E-01 + 2 5.08327E-02 -9.85651E-02 + 3 1.43259E-01 -1.00092E-01 + 4 -3.00755E-02 4.69906E-02 +4 0 *********** CCCS-phe-met + 1 -6.23026E-01 5.94970E-02 + 2 -1.77008E-01 -6.12113E-03 + 3 3.13060E-02 -7.63763E-02 + 4 -2.52265E-03 4.90769E-02 +4 0 *********** CCCS-phe-phe + 1 -6.64167E-01 1.14750E-01 + 2 -9.79301E-02 1.28721E-01 + 3 -1.13137E-01 -4.57718E-02 + 4 5.83560E-02 4.68812E-02 +4 0 *********** CCCS-phe-ile + 1 -7.81793E-01 6.96795E-02 + 2 -2.22359E-01 -3.45911E-02 + 3 2.71752E-02 -1.44893E-01 + 4 -2.01122E-02 5.20491E-02 +4 0 *********** CCCS-phe-leu + 1 -5.21894E-01 2.87467E-01 + 2 -3.41532E-01 1.18849E-01 + 3 -3.47587E-02 -5.97313E-02 + 4 -9.43166E-03 6.08606E-02 +4 0 *********** CCCS-phe-val + 1 -6.92182E-01 1.14383E-01 + 2 -2.74014E-01 3.81588E-03 + 3 2.32172E-02 -1.21091E-01 + 4 -1.19473E-02 6.27734E-02 +4 0 *********** CCCS-phe-trp + 1 -7.10971E-01 1.34770E-01 + 2 -1.05461E-01 5.39577E-02 + 3 -7.20510E-02 -6.44354E-02 + 4 4.74478E-02 4.36588E-02 +4 0 *********** CCCS-phe-tyr + 1 -6.55805E-01 1.10372E-01 + 2 -8.64232E-02 1.23200E-01 + 3 -1.09276E-01 -4.46766E-02 + 4 6.11438E-02 4.92978E-02 +4 0 *********** CCCS-phe-ala + 1 -4.94923E-01 4.12141E-02 + 2 -3.17716E-01 -2.32467E-01 + 3 7.38477E-02 -4.18254E-02 + 4 -4.40483E-02 -4.39782E-02 +4 0 *********** CCCS-phe-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-phe-thr - 1 -7.04004E-01 7.01768E-01 - 2 3.06269E-01 2.38893E-03 - 3 2.04523E-02 2.96475E-02 - 4 -4.14356E-02 1.42473E-01 - 5 -7.46043E-02 -2.53375E-02 - 6 -1.99975E-02 1.40425E-02 -6 0 *********** CCCS-phe-ser - 1 -1.32469E+00 9.83020E-01 - 2 -6.43813E-02 6.39437E-01 - 3 -2.71913E-01 -1.61845E-02 - 4 -1.66139E-01 7.55123E-02 - 5 -9.88461E-02 -4.28548E-02 - 6 -5.04866E-02 -1.49380E-01 -6 0 *********** CCCS-phe-gln - 1 -5.53128E-01 7.10054E-01 - 2 6.10555E-02 2.88718E-01 - 3 -1.67463E-01 -3.61561E-02 - 4 9.52812E-03 8.05631E-02 - 5 -1.41053E-01 5.82288E-04 - 6 -1.36401E-02 -5.26782E-02 -6 0 *********** CCCS-phe-asn - 1 -9.76155E-01 4.91425E-01 - 2 -2.02354E-01 4.09462E-01 - 3 -2.89774E-01 -3.94480E-02 - 4 -7.07615E-02 4.76484E-02 - 5 -1.18713E-01 -4.26408E-02 - 6 -2.73394E-02 -1.44275E-01 -6 0 *********** CCCS-phe-glu - 1 -5.12362E-01 8.65667E-01 - 2 6.87941E-02 2.59288E-01 - 3 -1.12944E-01 -2.73526E-02 - 4 1.76515E-02 1.00946E-01 - 5 -1.21820E-01 -1.82981E-03 - 6 -1.12696E-02 -2.95446E-02 -6 0 *********** CCCS-phe-asp - 1 -1.29226E+00 1.87274E-01 - 2 8.66474E-02 5.02081E-01 - 3 -2.01799E-01 3.13381E-02 - 4 -9.88631E-02 9.26440E-02 - 5 -1.39372E-01 -1.57149E-03 - 6 -5.21250E-02 -1.95147E-01 -6 0 *********** CCCS-phe-his - 1 -8.31552E-01 8.41300E-01 - 2 -3.21347E-01 3.17100E-01 - 3 -2.74849E-01 -9.16845E-04 - 4 -3.62619E-02 5.04124E-02 - 5 -1.51347E-01 -3.46561E-02 - 6 -2.06124E-02 -3.74396E-02 -6 0 *********** CCCS-phe-arg - 1 -2.59406E-01 6.48163E-01 - 2 7.98773E-02 2.50510E-02 - 3 1.10208E-02 -1.42972E-01 - 4 -2.67348E-02 1.05750E-01 - 5 -3.11528E-02 -4.20598E-02 - 6 -4.18776E-02 -8.05745E-02 -6 0 *********** CCCS-phe-lys - 1 -2.97664E-01 6.37126E-01 - 2 1.60797E-01 -5.88156E-02 - 3 2.10598E-03 -9.88539E-02 - 4 3.20552E-02 8.59916E-02 - 5 -9.53357E-02 -4.25523E-02 - 6 8.74750E-03 -2.68642E-02 -6 0 *********** CCCS-phe-pro - 1 2.15341E+00 1.14340E-01 - 2 -4.88289E-01 4.75870E-01 - 3 -8.75525E-01 -4.53977E-02 - 4 -5.15634E-01 5.34940E-01 - 5 2.17152E-01 -1.25030E-01 - 6 -1.56500E-01 -6.35025E-01 -6 0 *********** CCCS-ile-cys - 1 -5.73011E-01 2.52405E-03 - 2 -1.07437E-01 5.10441E-01 - 3 -1.75866E-01 -6.95184E-02 - 4 -1.53361E-01 1.05673E-01 - 5 -3.27841E-02 -5.95557E-02 - 6 -8.39226E-02 -3.25037E-01 -6 0 *********** CCCS-ile-met - 1 -5.18834E-01 2.25246E-01 - 2 2.45879E-01 1.58040E-01 - 3 -1.10918E-01 1.23421E-02 - 4 -7.03527E-03 7.42941E-02 - 5 -9.96143E-02 -9.48177E-03 - 6 -1.73472E-02 -6.55431E-02 -6 0 *********** CCCS-ile-phe - 1 -5.09094E-01 3.25674E-01 - 2 2.70363E-01 2.49135E-02 - 3 -6.44719E-02 -3.72628E-02 - 4 1.00078E-02 5.21076E-02 - 5 -8.45311E-02 -2.69845E-02 - 6 -4.43885E-03 -2.77091E-02 -6 0 *********** CCCS-ile-ile - 1 -5.81496E-01 2.84982E-01 - 2 3.36025E-01 1.32887E-01 - 3 -1.77483E-01 7.15057E-02 - 4 6.04409E-02 5.98672E-02 - 5 -1.52115E-01 7.84380E-03 - 6 1.19657E-02 4.93603E-03 -6 0 *********** CCCS-ile-leu - 1 -5.30792E-01 3.05216E-01 - 2 4.37190E-01 6.90465E-03 - 3 5.56775E-02 -1.00981E-02 - 4 -3.16785E-02 7.32942E-02 - 5 6.18049E-02 -3.36712E-02 - 6 -4.03159E-02 -3.42927E-02 -6 0 *********** CCCS-ile-val - 1 -5.49509E-01 2.96691E-01 - 2 3.34550E-01 6.47504E-02 - 3 -1.27608E-01 3.64371E-02 - 4 2.38475E-02 6.44173E-02 - 5 -9.98895E-02 -3.89407E-03 - 6 -6.99273E-03 -3.24192E-03 -6 0 *********** CCCS-ile-trp - 1 -4.74263E-01 2.94535E-01 - 2 2.33950E-01 9.58430E-02 - 3 -6.29003E-02 -3.09844E-02 - 4 -2.13975E-02 6.92349E-02 - 5 -5.85647E-02 -2.73006E-02 - 6 -2.36735E-02 -6.64104E-02 -6 0 *********** CCCS-ile-tyr - 1 -4.79586E-01 3.12223E-01 - 2 2.27558E-01 4.36960E-02 - 3 -3.68880E-02 -6.20833E-02 - 4 -3.31701E-02 6.91398E-02 - 5 -4.22499E-02 -3.78308E-02 - 6 -2.94874E-02 -7.25669E-02 -6 0 *********** CCCS-ile-ala - 1 -6.12077E-01 6.76544E-03 - 2 3.17361E-01 4.73605E-01 - 3 -1.04502E-01 1.62438E-02 - 4 -1.27505E-01 1.82777E-01 - 5 -7.28617E-03 -2.51552E-02 - 6 -1.07551E-01 -2.97104E-01 -6 0 *********** CCCS-ile-gly +4 0 *********** CCCS-phe-thr + 1 -7.64567E-01 5.15089E-02 + 2 -2.00158E-01 -1.03471E-01 + 3 3.79001E-02 -1.05455E-01 + 4 -3.12385E-02 2.81603E-02 +4 0 *********** CCCS-phe-ser + 1 -1.12981E+00 -7.16208E-01 + 2 1.91507E-01 4.50295E-02 + 3 1.90069E-01 -1.65163E-01 + 4 -3.93849E-02 9.87696E-03 +4 0 *********** CCCS-phe-gln + 1 -7.94613E-01 -4.34063E-02 + 2 -5.91753E-02 -1.15293E-01 + 3 -2.44069E-02 -1.20060E-01 + 4 -1.20418E-02 3.83564E-02 +4 0 *********** CCCS-phe-asn + 1 -8.98304E-01 -5.03805E-01 + 2 1.72085E-01 -9.29972E-02 + 3 9.05312E-02 -6.36999E-02 + 4 1.59051E-02 3.47806E-02 +4 0 *********** CCCS-phe-glu + 1 -8.71997E-01 1.95591E-02 + 2 -8.81181E-02 -8.83272E-02 + 3 -4.08957E-02 -1.37569E-01 + 4 -1.16297E-03 3.02536E-02 +4 0 *********** CCCS-phe-asp + 1 -9.94054E-01 -5.70525E-01 + 2 1.72008E-01 -6.27533E-02 + 3 1.05089E-01 -7.20248E-02 + 4 1.66953E-02 2.56074E-02 +4 0 *********** CCCS-phe-his + 1 -8.75873E-01 -4.84068E-01 + 2 1.65507E-01 -5.37154E-02 + 3 1.55029E-01 -5.28101E-02 + 4 1.71628E-02 -1.43560E-02 +4 0 *********** CCCS-phe-arg + 1 -5.76788E-01 1.88733E-01 + 2 -1.78800E-01 8.30768E-02 + 3 -3.94017E-02 -6.62495E-02 + 4 2.87128E-03 2.73581E-02 +4 0 *********** CCCS-phe-lys + 1 -4.94552E-01 2.37310E-01 + 2 -2.61761E-01 7.37263E-02 + 3 1.27529E-02 -3.97466E-02 + 4 2.80516E-03 3.62896E-02 +4 0 *********** CCCS-phe-pro + 1 -1.58954E+00 -4.98158E-01 + 2 3.17655E-01 1.36275E-01 + 3 -3.54154E-02 -4.99251E-01 + 4 -9.54859E-02 1.19848E-01 +4 0 *********** CCCS-ile-cys + 1 -7.99072E-01 -5.88558E-01 + 2 1.23647E-01 -3.55532E-03 + 3 4.75751E-02 -8.07983E-02 + 4 1.51485E-02 -1.48954E-03 +4 0 *********** CCCS-ile-met + 1 -6.12852E-01 -8.96823E-02 + 2 -1.25015E-01 -4.06714E-02 + 3 2.90473E-02 -1.99685E-02 + 4 -1.74554E-02 3.34820E-02 +4 0 *********** CCCS-ile-phe + 1 -6.67701E-01 -3.50544E-02 + 2 -1.10110E-01 7.16807E-02 + 3 -5.44385E-02 -2.49255E-02 + 4 3.62755E-02 5.45292E-02 +4 0 *********** CCCS-ile-ile + 1 -7.70788E-01 -1.34307E-01 + 2 -1.27139E-01 -8.17419E-02 + 3 2.84869E-02 -4.30272E-02 + 4 -5.56717E-02 2.66720E-02 +4 0 *********** CCCS-ile-leu + 1 -5.80727E-01 1.31484E-01 + 2 -3.01341E-01 -1.90859E-02 + 3 3.30606E-02 -1.28841E-02 + 4 -1.60604E-02 9.24141E-02 +4 0 *********** CCCS-ile-val + 1 -6.94111E-01 -7.08022E-02 + 2 -1.94394E-01 -6.79855E-02 + 3 3.72644E-02 -2.84876E-02 + 4 -4.27067E-02 5.25059E-02 +4 0 *********** CCCS-ile-trp + 1 -7.17546E-01 -2.94128E-02 + 2 -8.09592E-02 1.46264E-02 + 3 -3.45915E-02 -2.71973E-02 + 4 2.06150E-02 4.58232E-02 +4 0 *********** CCCS-ile-tyr + 1 -6.57428E-01 -3.53664E-02 + 2 -9.94968E-02 7.16473E-02 + 3 -5.42507E-02 -2.56544E-02 + 4 3.84820E-02 5.48977E-02 +4 0 *********** CCCS-ile-ala + 1 -4.76455E-01 -1.00541E-01 + 2 -1.74184E-01 -2.85022E-01 + 3 3.73976E-02 3.22917E-02 + 4 -7.65591E-02 -6.07851E-02 +4 0 *********** CCCS-ile-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-ile-thr - 1 -7.20520E-01 1.52370E-01 - 2 4.47203E-01 3.06725E-01 - 3 -1.70009E-01 6.15707E-02 - 4 2.86504E-02 1.01161E-01 - 5 -1.89243E-01 1.99947E-02 - 6 2.18471E-03 -9.53606E-02 -6 0 *********** CCCS-ile-ser - 1 -7.07592E-01 -2.08315E-01 - 2 -2.42370E-01 9.12389E-01 - 3 -2.06028E-01 -8.03538E-02 - 4 -2.46328E-01 1.14242E-01 - 5 3.63014E-02 -1.19776E-01 - 6 -1.16208E-01 -5.56712E-01 -6 0 *********** CCCS-ile-gln - 1 -5.26889E-01 1.35829E-01 - 2 1.08716E-01 3.62910E-01 - 3 -1.49245E-01 2.90572E-02 - 4 -4.93779E-02 7.70785E-02 - 5 -1.19565E-01 -6.65903E-03 - 6 -3.08893E-02 -1.42120E-01 -6 0 *********** CCCS-ile-asn - 1 -4.85394E-01 -1.02890E-01 - 2 -4.01240E-01 4.21931E-01 - 3 -2.38066E-01 -1.31306E-01 - 4 -1.23665E-01 6.40262E-02 - 5 -6.81329E-04 -8.44120E-02 - 6 -8.05069E-02 -3.41929E-01 -6 0 *********** CCCS-ile-glu - 1 -5.71877E-01 1.82794E-01 - 2 2.13713E-01 3.64811E-01 - 3 -1.51832E-01 5.95781E-02 - 4 -3.44665E-02 8.61727E-02 - 5 -1.11370E-01 2.90599E-03 - 6 -3.08437E-02 -1.17011E-01 -6 0 *********** CCCS-ile-asp - 1 -5.30826E-01 -2.23806E-01 - 2 -3.44451E-01 5.05943E-01 - 3 -2.21175E-01 -1.70086E-03 - 4 -1.05065E-01 3.92083E-02 - 5 -7.58232E-02 -6.39607E-02 - 6 -5.51117E-02 -2.89655E-01 -6 0 *********** CCCS-ile-his - 1 -4.52130E-01 4.77438E-02 - 2 -3.06429E-01 3.64720E-01 - 3 -3.27357E-01 -2.02378E-02 - 4 -3.29100E-02 5.63917E-03 - 5 -1.37403E-01 -3.13320E-02 - 6 -6.97865E-03 -1.50268E-01 -6 0 *********** CCCS-ile-arg - 1 -4.55087E-01 2.59936E-01 - 2 2.62757E-01 7.98537E-02 - 3 -2.06894E-02 -2.45616E-02 - 4 -3.82156E-02 8.20783E-02 - 5 -2.32183E-02 -3.41068E-02 - 6 -3.39236E-02 -7.34418E-02 -6 0 *********** CCCS-ile-lys - 1 -4.85284E-01 2.65430E-01 - 2 3.31206E-01 4.23026E-02 - 3 -3.64308E-02 3.02512E-03 - 4 5.85108E-04 6.14099E-02 - 5 -4.68705E-02 -2.19729E-02 - 6 -1.38392E-02 -2.86941E-02 -6 0 *********** CCCS-ile-pro - 1 6.64786E-01 3.79192E-01 - 2 -1.11100E+00 -5.06965E-01 - 3 -7.33920E-01 -7.89389E-01 - 4 -2.55024E-01 4.50527E-01 - 5 2.66792E-01 2.10900E-01 - 6 -1.43080E-01 -2.90779E-01 -6 0 *********** CCCS-leu-cys - 1 -8.40251E-01 1.00802E-01 - 2 -8.16807E-02 4.20015E-01 - 3 -2.16289E-01 -2.06175E-02 - 4 -1.11132E-01 5.87930E-02 - 5 -9.12802E-02 -3.83205E-02 - 6 -5.20517E-02 -2.13383E-01 -6 0 *********** CCCS-leu-met - 1 -6.63069E-01 3.77457E-01 - 2 2.12062E-01 1.23060E-01 - 3 -9.30805E-02 3.43046E-02 - 4 -1.60892E-02 8.21935E-02 - 5 -1.17614E-01 -1.09955E-02 - 6 -1.20346E-02 -2.90977E-02 -6 0 *********** CCCS-leu-phe - 1 -6.46549E-01 5.23379E-01 - 2 1.99176E-01 1.78638E-02 - 3 -3.20141E-02 -7.43670E-02 - 4 1.56120E-02 7.30362E-02 - 5 -8.81635E-02 -3.02478E-02 - 6 -1.05236E-03 -2.87964E-02 -6 0 *********** CCCS-leu-ile - 1 -7.53106E-01 4.91008E-01 - 2 3.01038E-01 5.96699E-02 - 3 -1.36821E-01 1.28990E-01 - 4 6.55114E-03 7.39211E-02 - 5 -1.39762E-01 7.66045E-03 - 6 -6.21255E-03 8.78048E-02 -6 0 *********** CCCS-leu-leu - 1 -6.38289E-01 4.66345E-01 - 2 3.88354E-01 1.30425E-02 - 3 1.07787E-01 -6.10914E-03 - 4 -5.55110E-02 1.03077E-01 - 5 6.76938E-02 -4.48706E-02 - 6 -3.86635E-02 -3.86073E-02 -6 0 *********** CCCS-leu-val - 1 -7.14354E-01 4.90254E-01 - 2 3.18672E-01 1.17585E-02 - 3 -9.85575E-02 9.25170E-02 - 4 -3.15035E-02 7.56187E-02 - 5 -8.54301E-02 -3.04924E-03 - 6 -2.68849E-02 6.21866E-02 -6 0 *********** CCCS-leu-trp - 1 -5.91617E-01 4.79218E-01 - 2 1.55865E-01 9.49150E-02 - 3 -2.59928E-02 -6.36427E-02 - 4 -3.42631E-02 9.31772E-02 - 5 -4.73945E-02 -3.49061E-02 - 6 -2.89798E-02 -7.90483E-02 -6 0 *********** CCCS-leu-tyr - 1 -6.09338E-01 5.04880E-01 - 2 1.52227E-01 4.22541E-02 - 3 -9.30336E-04 -1.04882E-01 - 4 -3.32304E-02 9.21869E-02 - 5 -3.72053E-02 -4.23444E-02 - 6 -3.07426E-02 -8.27124E-02 -6 0 *********** CCCS-leu-ala - 1 -7.38767E-01 7.96087E-02 - 2 3.07720E-01 4.58239E-01 - 3 -1.11960E-01 8.02842E-02 - 4 -1.60821E-01 1.90180E-01 - 5 1.51814E-03 -1.92657E-02 - 6 -1.34659E-01 -2.40499E-01 -6 0 *********** CCCS-leu-gly +4 0 *********** CCCS-ile-thr + 1 -7.47386E-01 -1.46975E-01 + 2 -9.51584E-02 -1.29410E-01 + 3 1.91541E-02 -1.92006E-02 + 4 -5.86822E-02 -1.65503E-03 +4 0 *********** CCCS-ile-ser + 1 -9.94110E-01 -9.71102E-01 + 2 2.52325E-01 2.10757E-01 + 3 1.03093E-01 -2.16366E-01 + 4 1.74220E-02 8.41007E-03 +4 0 *********** CCCS-ile-gln + 1 -7.57305E-01 -2.28078E-01 + 2 2.23368E-02 -1.03830E-01 + 3 -3.93002E-02 -6.68295E-02 + 4 -3.18245E-02 1.14887E-02 +4 0 *********** CCCS-ile-asn + 1 -7.61152E-01 -7.05377E-01 + 2 2.10926E-01 3.89055E-02 + 3 2.44067E-02 -1.02457E-01 + 4 5.35503E-02 3.20461E-02 +4 0 *********** CCCS-ile-glu + 1 -8.50983E-01 -1.89340E-01 + 2 5.54311E-03 -9.61889E-02 + 3 -4.10803E-02 -6.16716E-02 + 4 -3.77471E-02 5.80756E-03 +4 0 *********** CCCS-ile-asp + 1 -8.52091E-01 -7.95489E-01 + 2 2.15112E-01 8.00541E-02 + 3 2.82425E-02 -1.16007E-01 + 4 6.29191E-02 2.54734E-02 +4 0 *********** CCCS-ile-his + 1 -7.46169E-01 -6.79484E-01 + 2 1.93835E-01 7.73916E-02 + 3 9.23711E-02 -7.77609E-02 + 4 5.89622E-02 -2.07259E-02 +4 0 *********** CCCS-ile-arg + 1 -6.03530E-01 4.49668E-02 + 2 -1.50381E-01 1.57574E-02 + 3 1.94766E-03 -2.86723E-02 + 4 -9.81849E-03 3.56490E-02 +4 0 *********** CCCS-ile-lys + 1 -5.32611E-01 1.04805E-01 + 2 -2.25289E-01 -1.27024E-02 + 3 4.20610E-02 3.97173E-05 + 4 -5.82282E-03 4.52674E-02 +4 0 *********** CCCS-ile-pro + 1 -1.66140E+00 -8.34673E-01 + 2 5.62777E-01 2.67693E-01 + 3 -1.53787E-01 -4.90724E-01 + 4 -7.63610E-02 1.03160E-01 +4 0 *********** CCCS-leu-cys + 1 -8.83472E-01 -3.69309E-01 + 2 1.30546E-01 -8.87150E-02 + 3 1.24376E-01 -7.94938E-02 + 4 -1.34697E-02 2.23745E-02 +4 0 *********** CCCS-leu-met + 1 -6.01407E-01 6.00353E-02 + 2 -1.49399E-01 -6.36190E-02 + 3 2.99718E-02 -6.02270E-02 + 4 -1.27417E-02 5.22786E-02 +4 0 *********** CCCS-leu-phe + 1 -6.27773E-01 1.18058E-01 + 2 -1.11521E-01 5.87123E-02 + 3 -1.10639E-01 -4.50077E-02 + 4 5.50946E-02 5.85454E-02 +4 0 *********** CCCS-leu-ile + 1 -7.59421E-01 7.79081E-02 + 2 -1.70199E-01 -1.16861E-01 + 3 3.22644E-02 -1.19301E-01 + 4 -4.07583E-02 5.36117E-02 +4 0 *********** CCCS-leu-leu + 1 -5.18840E-01 2.89879E-01 + 2 -3.31220E-01 8.23065E-03 + 3 -2.64552E-02 -5.21540E-02 + 4 -1.59381E-02 9.00404E-02 +4 0 *********** CCCS-leu-val + 1 -6.73797E-01 1.23189E-01 + 2 -2.32712E-01 -8.68288E-02 + 3 2.67392E-02 -9.91950E-02 + 4 -3.09881E-02 7.45260E-02 +4 0 *********** CCCS-leu-trp + 1 -6.79078E-01 1.33816E-01 + 2 -1.03038E-01 -9.55088E-03 + 3 -6.76500E-02 -5.67908E-02 + 4 3.96792E-02 5.27205E-02 +4 0 *********** CCCS-leu-tyr + 1 -6.19580E-01 1.12348E-01 + 2 -1.00853E-01 5.77271E-02 + 3 -1.06287E-01 -4.38666E-02 + 4 5.70379E-02 6.01592E-02 +4 0 *********** CCCS-leu-ala + 1 -4.92916E-01 3.87462E-02 + 2 -2.21693E-01 -2.82741E-01 + 3 6.98050E-02 -2.62396E-02 + 4 -6.80469E-02 -6.42838E-02 +4 0 *********** CCCS-leu-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-leu-thr - 1 -9.44976E-01 2.81662E-01 - 2 4.57023E-01 2.69065E-01 - 3 -1.67209E-01 1.24601E-01 - 4 -1.53398E-03 8.22582E-02 - 5 -1.92059E-01 2.92207E-02 - 6 -6.80514E-03 -1.35932E-02 -6 0 *********** CCCS-leu-ser - 1 -1.08287E+00 -2.15647E-01 - 2 -2.07611E-01 8.12190E-01 - 3 -2.28541E-01 2.00641E-02 - 4 -1.85992E-01 4.50519E-02 - 5 -7.00618E-02 -6.68383E-02 - 6 -6.21199E-02 -3.93147E-01 -6 0 *********** CCCS-leu-gln - 1 -6.98790E-01 2.70156E-01 - 2 6.12661E-02 3.08678E-01 - 3 -1.38534E-01 4.38656E-02 - 4 -3.60664E-02 7.31595E-02 - 5 -1.48461E-01 -3.28734E-03 - 6 -1.77037E-02 -8.85479E-02 -6 0 *********** CCCS-leu-asn - 1 -7.54994E-01 -1.16709E-01 - 2 -3.52580E-01 3.83384E-01 - 3 -2.71652E-01 -1.20290E-01 - 4 -1.15614E-01 6.27016E-03 - 5 -5.33093E-02 -5.05946E-02 - 6 -3.80107E-02 -2.60580E-01 -6 0 *********** CCCS-leu-glu - 1 -7.53419E-01 3.56209E-01 - 2 1.53377E-01 2.96526E-01 - 3 -1.26185E-01 8.40089E-02 - 4 -4.22315E-02 9.01787E-02 - 5 -1.29072E-01 9.33139E-04 - 6 -2.31643E-02 -6.46703E-02 -6 0 *********** CCCS-leu-asp - 1 -8.66276E-01 -3.31253E-01 - 2 -2.78418E-01 5.02737E-01 - 3 -2.69254E-01 1.77367E-02 - 4 -9.34069E-02 2.18574E-02 - 5 -1.10387E-01 -5.72619E-02 - 6 -3.09226E-02 -2.82398E-01 -6 0 *********** CCCS-leu-his - 1 -7.43431E-01 9.36579E-02 - 2 -2.27067E-01 3.21488E-01 - 3 -3.82464E-01 -4.32883E-02 - 4 -6.49708E-02 1.42101E-02 - 5 -1.14016E-01 -4.26873E-02 - 6 -8.45458E-03 -1.53789E-01 -6 0 *********** CCCS-leu-arg - 1 -5.52704E-01 4.13274E-01 - 2 2.09452E-01 7.23066E-02 - 3 1.45104E-02 -2.16023E-02 - 4 -4.58486E-02 1.03337E-01 - 5 -3.15514E-02 -4.09788E-02 - 6 -2.81009E-02 -7.00674E-02 -6 0 *********** CCCS-leu-lys - 1 -5.85557E-01 4.08022E-01 - 2 2.94199E-01 3.78251E-02 - 3 -8.05245E-03 1.87303E-02 - 4 -9.35505E-03 7.69004E-02 - 5 -5.36147E-02 -2.46563E-02 - 6 -1.00591E-02 -6.38502E-03 -6 0 *********** CCCS-leu-pro - 1 9.37267E-01 1.09257E+00 - 2 -1.28178E+00 -1.32431E-01 - 3 -8.40609E-01 -6.47204E-01 - 4 -2.62117E-01 3.61860E-01 - 5 3.22252E-01 8.87552E-02 - 6 -1.22798E-01 -2.75118E-01 -6 0 *********** CCCS-val-cys - 1 -9.31733E-01 7.95694E-01 - 2 -1.09754E-01 2.73388E-01 - 3 -1.94723E-01 -2.57618E-02 - 4 -5.31735E-02 8.76989E-02 - 5 -1.61679E-01 -1.94824E-02 - 6 -2.07609E-02 -5.05500E-02 -6 0 *********** CCCS-val-met - 1 -4.68807E-01 6.91549E-01 - 2 9.89204E-02 5.77414E-02 - 3 -6.82308E-02 -4.24866E-02 - 4 2.04072E-02 1.02593E-01 - 5 -1.30538E-01 -1.96040E-02 - 6 1.54853E-03 -7.85266E-03 -6 0 *********** CCCS-val-phe - 1 -3.28219E-01 8.59353E-01 - 2 -2.46470E-02 1.72249E-02 - 3 -5.02301E-02 -1.74244E-01 - 4 -1.78072E-02 7.96368E-02 - 5 -5.19923E-02 -3.08529E-02 - 6 -4.26532E-02 -2.91724E-02 -6 0 *********** CCCS-val-ile - 1 -4.86424E-01 8.87967E-01 - 2 6.83523E-02 -1.21687E-02 - 3 -8.91055E-03 -1.28102E-02 - 4 5.57300E-02 1.54714E-01 - 5 -1.88677E-01 -4.01679E-02 - 6 4.39675E-02 4.29683E-03 -6 0 *********** CCCS-val-leu - 1 -3.07630E-01 7.12302E-01 - 2 2.24875E-01 -1.01911E-01 - 3 1.14643E-01 -1.07445E-01 - 4 -5.95384E-03 1.13843E-01 - 5 -4.42700E-03 -6.75108E-02 - 6 -5.53945E-03 -3.57943E-02 -6 0 *********** CCCS-val-val - 1 -4.29242E-01 8.24832E-01 - 2 8.22405E-02 -7.97123E-02 - 3 3.27294E-02 -1.75155E-02 - 4 3.95067E-03 1.56381E-01 - 5 -1.36706E-01 -5.62789E-02 - 6 2.41571E-02 2.81685E-03 -6 0 *********** CCCS-val-trp - 1 -3.14388E-01 8.13012E-01 - 2 1.70565E-02 8.36171E-02 - 3 -9.16184E-02 -1.18553E-01 - 4 4.45647E-03 7.18890E-02 - 5 -8.61243E-02 -2.17649E-02 - 6 -2.33130E-02 -2.14881E-02 -6 0 *********** CCCS-val-tyr - 1 -3.12025E-01 8.26923E-01 - 2 -5.11317E-02 5.88251E-02 - 3 -3.32706E-02 -2.08271E-01 - 4 -6.58936E-02 1.02342E-01 - 5 4.60532E-03 -4.42193E-02 - 6 -7.63638E-02 -9.41839E-02 -6 0 *********** CCCS-val-ala - 1 -6.59296E-01 3.43805E-01 - 2 3.04834E-01 2.74204E-01 - 3 2.42929E-02 1.97779E-02 - 4 -1.53481E-01 1.75727E-01 - 5 7.10213E-02 -3.60654E-02 - 6 -1.13199E-01 -1.77736E-01 -6 0 *********** CCCS-val-gly +4 0 *********** CCCS-leu-thr + 1 -7.48126E-01 5.36400E-02 + 2 -1.36944E-01 -1.66974E-01 + 3 3.79913E-02 -8.60512E-02 + 4 -5.13726E-02 2.28052E-02 +4 0 *********** CCCS-leu-ser + 1 -1.15042E+00 -7.04513E-01 + 2 3.26201E-01 1.12553E-01 + 3 1.49148E-01 -1.77258E-01 + 4 1.05327E-02 1.48867E-02 +4 0 *********** CCCS-leu-gln + 1 -7.72562E-01 -4.87872E-02 + 2 -4.88318E-03 -1.43881E-01 + 3 -1.59783E-02 -1.17718E-01 + 4 -2.80108E-02 2.86915E-02 +4 0 *********** CCCS-leu-asn + 1 -8.87326E-01 -5.02879E-01 + 2 2.51793E-01 -3.85589E-02 + 3 7.67035E-02 -6.57596E-02 + 4 4.15438E-02 2.99316E-02 +4 0 *********** CCCS-leu-glu + 1 -8.47484E-01 1.78466E-02 + 2 -3.32501E-02 -1.40402E-01 + 3 -3.12201E-02 -1.26185E-01 + 4 -2.13970E-02 2.31718E-02 +4 0 *********** CCCS-leu-asp + 1 -9.93265E-01 -5.60702E-01 + 2 2.77596E-01 -1.04388E-02 + 3 7.34092E-02 -7.85378E-02 + 4 5.41183E-02 2.29368E-02 +4 0 *********** CCCS-leu-his + 1 -8.46472E-01 -4.84671E-01 + 2 2.20827E-01 -1.54265E-02 + 3 1.43643E-01 -3.01633E-02 + 4 4.99535E-02 -2.51100E-02 +4 0 *********** CCCS-leu-arg + 1 -5.57785E-01 1.85912E-01 + 2 -1.76423E-01 1.42674E-02 + 3 -3.34123E-02 -5.84849E-02 + 4 -1.83894E-05 3.72004E-02 +4 0 *********** CCCS-leu-lys + 1 -4.86399E-01 2.34143E-01 + 2 -2.51865E-01 -3.85145E-03 + 3 1.29808E-02 -2.60015E-02 + 4 -1.91373E-03 5.05694E-02 +4 0 *********** CCCS-leu-pro + 1 -1.67903E+00 -4.70773E-01 + 2 5.54447E-01 8.50613E-02 + 3 -1.34828E-01 -4.71213E-01 + 4 -2.44529E-02 7.41320E-02 +4 0 *********** CCCS-val-cys + 1 -8.11321E-01 -5.17223E-01 + 2 1.51724E-01 -1.99653E-02 + 3 6.31270E-02 -6.52135E-02 + 4 5.14056E-03 -1.25929E-03 +4 0 *********** CCCS-val-met + 1 -6.01096E-01 -4.45278E-02 + 2 -1.13496E-01 -6.61089E-02 + 3 3.02441E-02 -2.41046E-02 + 4 -1.84852E-02 3.38525E-02 +4 0 *********** CCCS-val-phe + 1 -6.42676E-01 1.42475E-02 + 2 -1.06398E-01 4.14502E-02 + 3 -6.27418E-02 -3.39537E-02 + 4 3.33549E-02 5.44284E-02 +4 0 *********** CCCS-val-ile + 1 -7.58454E-01 -6.72337E-02 + 2 -1.10880E-01 -1.16333E-01 + 3 3.27005E-02 -5.39716E-02 + 4 -5.04593E-02 2.90219E-02 +4 0 *********** CCCS-val-leu + 1 -5.60959E-01 1.79672E-01 + 2 -2.92865E-01 -4.58013E-02 + 3 1.71482E-02 -2.37541E-02 + 4 -1.52076E-02 8.04829E-02 +4 0 *********** CCCS-val-val + 1 -6.80817E-01 -9.47510E-03 + 2 -1.78723E-01 -1.00930E-01 + 3 3.64941E-02 -4.04977E-02 + 4 -3.93449E-02 5.11311E-02 +4 0 *********** CCCS-val-trp + 1 -6.93612E-01 2.05325E-02 + 2 -7.83321E-02 -1.61338E-02 + 3 -3.68244E-02 -3.41858E-02 + 4 1.92010E-02 4.64430E-02 +4 0 *********** CCCS-val-tyr + 1 -6.32868E-01 1.15912E-02 + 2 -9.66461E-02 4.26149E-02 + 3 -6.11962E-02 -3.36105E-02 + 4 3.45472E-02 5.48246E-02 +4 0 *********** CCCS-val-ala + 1 -4.80804E-01 -6.01286E-02 + 2 -1.51599E-01 -2.89045E-01 + 3 4.55108E-02 1.82308E-02 + 4 -6.30640E-02 -5.31570E-02 +4 0 *********** CCCS-val-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-val-thr - 1 -7.47951E-01 6.75964E-01 - 2 3.21877E-01 4.09560E-02 - 3 -1.36681E-02 6.10249E-02 - 4 -5.47045E-02 1.35170E-01 - 5 -8.81747E-02 -1.86486E-02 - 6 -2.58343E-02 2.25461E-02 -6 0 *********** CCCS-val-ser - 1 -1.42726E+00 1.08638E+00 - 2 -2.04211E-01 5.57211E-01 - 3 -2.52679E-01 -8.66213E-02 - 4 -1.28479E-01 5.26400E-02 - 5 -1.00717E-01 -4.21256E-02 - 6 -3.41090E-02 -1.28864E-01 -6 0 *********** CCCS-val-gln - 1 -5.90631E-01 7.02754E-01 - 2 3.32836E-02 2.86757E-01 - 3 -1.69451E-01 -3.69050E-02 - 4 5.87834E-03 8.14178E-02 - 5 -1.47893E-01 6.51650E-04 - 6 -1.36200E-02 -5.65464E-02 -6 0 *********** CCCS-val-asn - 1 -1.01693E+00 4.69995E-01 - 2 -2.43651E-01 3.57862E-01 - 3 -2.75440E-01 -6.71032E-02 - 4 -6.00956E-02 3.50603E-02 - 5 -1.11978E-01 -4.30591E-02 - 6 -2.24426E-02 -1.33332E-01 -6 0 *********** CCCS-val-glu - 1 -5.59980E-01 8.65508E-01 - 2 4.11141E-02 2.62655E-01 - 3 -1.22103E-01 -2.42915E-02 - 4 9.34924E-03 1.04475E-01 - 5 -1.32434E-01 -9.42781E-04 - 6 -1.35726E-02 -2.83718E-02 -6 0 *********** CCCS-val-asp - 1 -1.31348E+00 1.44330E-01 - 2 4.79496E-02 4.85842E-01 - 3 -2.14355E-01 2.04123E-02 - 4 -8.99395E-02 6.82523E-02 - 5 -1.45692E-01 -9.49633E-03 - 6 -3.69758E-02 -1.81553E-01 -6 0 *********** CCCS-val-his - 1 -8.99073E-01 8.53730E-01 - 2 -3.73013E-01 2.49257E-01 - 3 -2.52540E-01 -4.56975E-02 - 4 -2.56035E-02 5.33466E-02 - 5 -1.41568E-01 -3.64147E-02 - 6 -2.02090E-02 -3.58438E-02 -6 0 *********** CCCS-val-arg - 1 -3.02527E-01 6.43574E-01 - 2 8.91040E-02 3.91895E-02 - 3 1.34633E-02 -1.18997E-01 - 4 -3.33846E-02 1.12908E-01 - 5 -3.14435E-02 -4.40267E-02 - 6 -3.86711E-02 -7.78766E-02 -6 0 *********** CCCS-val-lys - 1 -3.39807E-01 6.29389E-01 - 2 1.75850E-01 -3.66938E-02 - 3 -1.10228E-05 -7.12032E-02 - 4 2.48918E-02 9.08821E-02 - 5 -9.22117E-02 -4.10071E-02 - 6 8.92198E-03 -1.86038E-02 -6 0 *********** CCCS-val-pro - 1 3.21307E+00 -3.94220E-02 - 2 -2.78755E-02 1.89446E-02 - 3 -9.87983E-01 -2.92751E-01 - 4 -7.55573E-01 6.16164E-01 - 5 1.74247E-01 9.52974E-02 - 6 -8.93030E-02 -4.86632E-01 -6 0 *********** CCCS-trp-cys - 1 -3.97134E-01 1.05061E+00 - 2 -3.85648E-03 3.02391E-01 - 3 -1.82440E-01 1.13105E-03 - 4 -3.77466E-02 9.38833E-02 - 5 -1.30142E-01 -1.04941E-02 - 6 -2.80018E-02 3.77225E-03 -6 0 *********** CCCS-trp-met - 1 1.82023E-02 6.93022E-01 - 2 -2.85857E-03 6.82080E-02 - 3 -1.42618E-01 -1.22356E-01 - 4 2.77510E-02 4.43934E-02 - 5 -1.12740E-01 -2.48754E-02 - 6 -7.00662E-03 -1.75459E-02 -6 0 *********** CCCS-trp-phe - 1 2.31905E-01 7.43031E-01 - 2 -1.28161E-01 1.38385E-01 - 3 -1.80478E-01 -1.48245E-01 - 4 -8.12194E-02 7.04150E-02 - 5 -5.61558E-02 -4.95481E-02 - 6 -5.20948E-02 -8.44131E-02 -6 0 *********** CCCS-trp-ile - 1 9.75949E-02 8.35541E-01 - 2 -2.57778E-02 1.05144E-01 - 3 -1.78553E-01 -1.77678E-01 - 4 1.23933E-01 1.57000E-02 - 5 -1.50275E-01 4.01914E-03 - 6 1.32825E-02 3.38209E-03 -6 0 *********** CCCS-trp-leu - 1 2.15784E-01 6.26957E-01 - 2 -6.18246E-02 -1.33064E-01 - 3 -1.39062E-01 -2.60829E-01 - 4 1.47643E-02 1.23307E-02 - 5 -1.42165E-01 -3.58314E-02 - 6 -3.04756E-02 -2.27094E-02 -6 0 *********** CCCS-trp-val - 1 1.25631E-01 7.59136E-01 - 2 -8.43207E-02 4.63817E-02 - 3 -1.45060E-01 -2.05638E-01 - 4 1.03299E-01 2.86576E-02 - 5 -1.33009E-01 3.21596E-03 - 6 -5.07361E-03 -1.32676E-02 -6 0 *********** CCCS-trp-trp - 1 1.77647E-01 7.20610E-01 - 2 -8.40165E-03 1.15882E-01 - 3 -2.17606E-01 -8.09954E-02 - 4 1.16264E-02 4.29526E-02 - 5 -1.55612E-01 -2.75210E-02 - 6 3.17444E-03 -1.44132E-02 -6 0 *********** CCCS-trp-tyr - 1 2.24103E-01 7.14455E-01 - 2 -1.26090E-01 1.67622E-01 - 3 -1.68541E-01 -1.53912E-01 - 4 -1.12549E-01 9.01766E-02 - 5 -2.26787E-02 -6.11012E-02 - 6 -6.91377E-02 -1.23264E-01 -6 0 *********** CCCS-trp-ala - 1 -2.67774E-01 5.54286E-01 - 2 1.62497E-01 -5.38060E-02 - 3 5.97171E-02 -1.50107E-01 - 4 -2.97727E-02 1.02047E-01 - 5 1.32197E-02 -6.16920E-02 - 6 -3.67700E-02 -8.49759E-02 -6 0 *********** CCCS-trp-gly +4 0 *********** CCCS-val-thr + 1 -7.41105E-01 -8.58838E-02 + 2 -7.65292E-02 -1.56129E-01 + 3 2.61954E-02 -3.03294E-02 + 4 -5.35762E-02 3.18180E-03 +4 0 *********** CCCS-val-ser + 1 -1.03479E+00 -8.80148E-01 + 2 2.99630E-01 2.10209E-01 + 3 1.08220E-01 -1.97563E-01 + 4 1.03976E-02 1.23403E-02 +4 0 *********** CCCS-val-gln + 1 -7.52281E-01 -1.75271E-01 + 2 3.61440E-02 -1.19884E-01 + 3 -2.25685E-02 -7.45521E-02 + 4 -3.14194E-02 1.38717E-02 +4 0 *********** CCCS-val-asn + 1 -7.89163E-01 -6.41908E-01 + 2 2.38744E-01 3.99889E-02 + 3 3.67868E-02 -8.34565E-02 + 4 4.36729E-02 2.55220E-02 +4 0 *********** CCCS-val-glu + 1 -8.39244E-01 -1.26711E-01 + 2 1.81508E-02 -1.21894E-01 + 3 -2.83981E-02 -7.34440E-02 + 4 -3.31335E-02 1.08919E-02 +4 0 *********** CCCS-val-asp + 1 -8.85374E-01 -7.18477E-01 + 2 2.56118E-01 7.91874E-02 + 3 3.64225E-02 -1.01706E-01 + 4 5.26699E-02 2.33682E-02 +4 0 *********** CCCS-val-his + 1 -7.62378E-01 -6.17991E-01 + 2 2.12535E-01 6.59066E-02 + 3 9.61069E-02 -5.06113E-02 + 4 5.03004E-02 -2.14882E-02 +4 0 *********** CCCS-val-arg + 1 -5.82822E-01 8.66612E-02 + 2 -1.48760E-01 -1.05968E-02 + 3 -3.89609E-03 -3.52453E-02 + 4 -6.76220E-03 3.38389E-02 +4 0 *********** CCCS-val-lys + 1 -5.15770E-01 1.41804E-01 + 2 -2.18761E-01 -3.71672E-02 + 3 3.18685E-02 -4.50041E-03 + 4 -6.12151E-03 4.17786E-02 +4 0 *********** CCCS-val-pro + 1 -1.69771E+00 -7.30645E-01 + 2 6.21176E-01 2.56416E-01 + 3 -1.48812E-01 -5.14417E-01 + 4 -7.45039E-02 1.45455E-01 +4 0 *********** CCCS-trp-cys + 1 -8.77762E-01 -4.48673E-01 + 2 1.40893E-02 -6.78055E-02 + 3 1.30039E-01 -1.09771E-01 + 4 -2.48853E-02 4.66347E-02 +4 0 *********** CCCS-trp-met + 1 -6.30061E-01 1.32246E-02 + 2 -1.77339E-01 2.36419E-02 + 3 3.20545E-02 -7.16448E-02 + 4 -3.91275E-03 4.19304E-02 +4 0 *********** CCCS-trp-phe + 1 -6.85702E-01 6.67469E-02 + 2 -8.95124E-02 1.59155E-01 + 3 -9.94553E-02 -4.30629E-02 + 4 4.97309E-02 4.48958E-02 +4 0 *********** CCCS-trp-ile + 1 -7.87149E-01 -4.93625E-03 + 2 -2.22227E-01 1.19320E-02 + 3 2.44076E-02 -1.31783E-01 + 4 -2.27316E-02 3.93693E-02 +4 0 *********** CCCS-trp-leu + 1 -5.40530E-01 2.29644E-01 + 2 -3.27799E-01 1.50827E-01 + 3 -1.96314E-02 -4.78857E-02 + 4 -1.73037E-02 5.22990E-02 +4 0 *********** CCCS-trp-val + 1 -7.01424E-01 4.61020E-02 + 2 -2.71200E-01 4.65081E-02 + 3 2.58690E-02 -1.07495E-01 + 4 -1.61709E-02 4.94049E-02 +4 0 *********** CCCS-trp-trp + 1 -7.28796E-01 8.42478E-02 + 2 -9.68316E-02 8.60848E-02 + 3 -6.51644E-02 -6.08109E-02 + 4 4.07017E-02 4.06057E-02 +4 0 *********** CCCS-trp-tyr + 1 -6.76477E-01 6.48958E-02 + 2 -7.80312E-02 1.52082E-01 + 3 -9.69848E-02 -4.24221E-02 + 4 5.31404E-02 4.74066E-02 +4 0 *********** CCCS-trp-ala + 1 -4.85783E-01 -6.57016E-03 + 2 -3.34110E-01 -2.08892E-01 + 3 6.33967E-02 -2.88700E-02 + 4 -3.46260E-02 -4.54350E-02 +4 0 *********** CCCS-trp-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-trp-thr - 1 -1.33711E-01 8.17432E-01 - 2 -1.02112E-02 -9.19769E-02 - 3 4.19834E-02 -1.79869E-01 - 4 -9.29733E-03 1.05978E-01 - 5 -2.01058E-02 -4.84127E-02 - 6 -3.48484E-02 -3.62224E-02 -6 0 *********** CCCS-trp-ser - 1 -6.89338E-01 1.52558E+00 - 2 1.70338E-03 5.33969E-01 - 3 -1.21646E-01 -4.78040E-02 - 4 -3.17402E-01 2.32192E-01 - 5 9.22405E-02 -7.06805E-02 - 6 -1.87593E-01 -1.64748E-01 -6 0 *********** CCCS-trp-gln - 1 -1.12832E-01 7.85502E-01 - 2 9.54529E-02 2.06424E-01 - 3 -1.28797E-01 -2.71431E-02 - 4 -4.92651E-02 8.04872E-02 - 5 -7.21551E-02 -3.04355E-02 - 6 -3.21518E-02 -3.10111E-02 -6 0 *********** CCCS-trp-asn - 1 -6.86239E-01 8.42747E-01 - 2 2.69186E-02 4.03207E-01 - 3 -1.94512E-01 6.01381E-02 - 4 -1.02355E-01 8.87088E-02 - 5 -1.26219E-01 -1.27314E-02 - 6 -4.63795E-02 -3.84224E-02 -6 0 *********** CCCS-trp-glu - 1 1.44529E-02 9.00922E-01 - 2 7.20218E-02 2.08210E-01 - 3 -1.08150E-01 -6.56768E-02 - 4 -3.40755E-02 7.66866E-02 - 5 -6.10424E-02 -3.39727E-02 - 6 -2.86226E-02 -3.32357E-02 -6 0 *********** CCCS-trp-asp - 1 -1.02470E+00 7.22539E-01 - 2 2.12162E-01 2.74323E-01 - 3 -4.62482E-02 -2.96736E-02 - 4 -1.77971E-01 1.60746E-01 - 5 5.32729E-02 -4.00140E-02 - 6 -1.18745E-01 -1.35881E-01 -6 0 *********** CCCS-trp-his - 1 -4.22600E-01 1.06516E+00 - 2 -1.05595E-01 5.03339E-01 - 3 -2.42471E-01 1.75686E-02 - 4 -6.37491E-02 7.36291E-02 - 5 -1.68057E-01 -1.00104E-02 - 6 -2.17606E-02 -4.53861E-02 -6 0 *********** CCCS-trp-arg - 1 1.47244E-01 5.70904E-01 - 2 -4.13970E-02 4.66966E-02 - 3 -1.21413E-01 -1.84092E-01 - 4 -5.57780E-02 5.98553E-02 - 5 -4.10924E-02 -4.84950E-02 - 6 -5.42543E-02 -9.47073E-02 -6 0 *********** CCCS-trp-lys - 1 1.13950E-01 5.69648E-01 - 2 -1.84162E-02 -4.75211E-02 - 3 -1.56160E-01 -1.82586E-01 - 4 2.97052E-02 2.50834E-02 - 5 -1.35742E-01 -2.73430E-02 - 6 -1.16050E-02 -2.35796E-02 -6 0 *********** CCCS-trp-pro - 1 2.23324E+00 -1.42887E+00 - 2 3.07739E-01 1.78965E-01 - 3 -2.86215E-01 1.28548E-02 - 4 -9.97448E-02 6.25659E-01 - 5 3.17447E-01 -1.17601E-01 - 6 -1.94426E-01 -8.11239E-01 -6 0 *********** CCCS-tyr-cys - 1 -8.74910E-01 8.12394E-01 - 2 -7.70954E-02 3.01194E-01 - 3 -1.99725E-01 -1.16268E-02 - 4 -5.14576E-02 9.50848E-02 - 5 -1.64644E-01 -1.04927E-02 - 6 -2.62137E-02 -4.41084E-02 -6 0 *********** CCCS-tyr-met - 1 -4.21087E-01 7.03401E-01 - 2 9.26359E-02 4.87118E-02 - 3 -6.54305E-02 -6.12420E-02 - 4 3.22947E-02 9.75565E-02 - 5 -1.24815E-01 -1.75518E-02 - 6 2.02043E-03 -1.58925E-02 -6 0 *********** CCCS-tyr-phe - 1 -2.64457E-01 8.61701E-01 - 2 -3.63555E-02 1.83615E-02 - 3 -6.58356E-02 -1.85778E-01 - 4 -2.41505E-02 7.04592E-02 - 5 -5.10864E-02 -3.38210E-02 - 6 -4.53203E-02 -3.36515E-02 -6 0 *********** CCCS-tyr-ile - 1 -4.26569E-01 8.95743E-01 - 2 5.63556E-02 -1.49566E-02 - 3 -2.37221E-03 -4.50355E-02 - 4 8.15204E-02 1.45289E-01 - 5 -1.78474E-01 -3.41528E-02 - 6 4.58348E-02 1.18181E-04 -6 0 *********** CCCS-tyr-leu - 1 -2.53351E-01 7.22150E-01 - 2 1.96335E-01 -1.35416E-01 - 3 1.10728E-01 -1.45961E-01 - 4 2.26006E-03 1.05097E-01 - 5 -1.74685E-02 -6.96317E-02 - 6 -6.34319E-03 -4.24044E-02 -6 0 *********** CCCS-tyr-val - 1 -3.73573E-01 8.35714E-01 - 2 5.96991E-02 -9.02958E-02 - 3 4.04047E-02 -5.07499E-02 - 4 2.90275E-02 1.52315E-01 - 5 -1.34453E-01 -5.36123E-02 - 6 2.86081E-02 -8.52329E-03 -6 0 *********** CCCS-tyr-trp - 1 -2.59607E-01 8.14954E-01 - 2 1.78745E-02 7.89787E-02 - 3 -1.03772E-01 -1.24602E-01 - 4 6.81744E-03 6.32072E-02 - 5 -9.08015E-02 -2.25481E-02 - 6 -2.18776E-02 -1.78094E-02 -6 0 *********** CCCS-tyr-tyr - 1 -2.50521E-01 8.28663E-01 - 2 -5.99588E-02 6.13240E-02 - 3 -5.03925E-02 -2.17278E-01 - 4 -7.22479E-02 9.34489E-02 - 5 4.84293E-03 -4.72076E-02 - 6 -7.85830E-02 -9.20778E-02 -6 0 *********** CCCS-tyr-ala - 1 -6.33522E-01 3.71638E-01 - 2 3.11053E-01 2.28452E-01 - 3 6.05647E-02 1.78918E-03 - 4 -1.39879E-01 1.74405E-01 - 5 8.54206E-02 -4.45713E-02 - 6 -1.01848E-01 -1.69962E-01 -6 0 *********** CCCS-tyr-gly +4 0 *********** CCCS-trp-thr + 1 -7.62215E-01 -1.66209E-02 + 2 -2.05828E-01 -6.25774E-02 + 3 3.09343E-02 -9.31738E-02 + 4 -2.80790E-02 1.68598E-02 +4 0 *********** CCCS-trp-ser + 1 -1.03154E+00 -7.94259E-01 + 2 1.02630E-01 4.54645E-02 + 3 1.91038E-01 -1.62561E-01 + 4 -3.94659E-02 3.14862E-03 +4 0 *********** CCCS-trp-gln + 1 -7.87206E-01 -9.82181E-02 + 2 -7.02570E-02 -8.76610E-02 + 3 -3.43813E-02 -1.09824E-01 + 4 -7.50564E-03 3.42076E-02 +4 0 *********** CCCS-trp-asn + 1 -8.38710E-01 -5.63729E-01 + 2 1.18971E-01 -8.41619E-02 + 3 8.62810E-02 -7.55688E-02 + 4 1.21475E-02 4.06533E-02 +4 0 *********** CCCS-trp-glu + 1 -8.70081E-01 -4.81074E-02 + 2 -9.38332E-02 -4.96216E-02 + 3 -4.83154E-02 -1.25695E-01 + 4 1.54378E-04 2.43171E-02 +4 0 *********** CCCS-trp-asp + 1 -9.21223E-01 -6.43630E-01 + 2 1.00987E-01 -4.96197E-02 + 3 1.07722E-01 -8.08610E-02 + 4 1.17774E-02 2.99547E-02 +4 0 *********** CCCS-trp-his + 1 -8.31417E-01 -5.39018E-01 + 2 1.27308E-01 -3.60611E-02 + 3 1.50432E-01 -7.61718E-02 + 4 1.07643E-02 -5.57927E-03 +4 0 *********** CCCS-trp-arg + 1 -5.93732E-01 1.45068E-01 + 2 -1.68473E-01 1.09384E-01 + 3 -3.23216E-02 -6.11325E-02 + 4 -2.80306E-03 2.38843E-02 +4 0 *********** CCCS-trp-lys + 1 -5.08905E-01 1.95584E-01 + 2 -2.53051E-01 9.98052E-02 + 3 2.09620E-02 -3.54569E-02 + 4 -2.35324E-03 2.99840E-02 +4 0 *********** CCCS-trp-pro + 1 -1.44668E+00 -5.89494E-01 + 2 1.83382E-01 1.54639E-01 + 3 -5.66479E-03 -4.45790E-01 + 4 -9.42532E-02 7.55533E-02 +4 0 *********** CCCS-tyr-cys + 1 -9.09006E-01 -3.79759E-01 + 2 4.91124E-02 -9.52209E-02 + 3 1.43726E-01 -1.01207E-01 + 4 -2.96906E-02 4.71193E-02 +4 0 *********** CCCS-tyr-met + 1 -6.22207E-01 5.78449E-02 + 2 -1.75559E-01 -5.22250E-03 + 3 3.06699E-02 -7.62937E-02 + 4 -2.83009E-03 4.88203E-02 +4 0 *********** CCCS-tyr-phe + 1 -6.63789E-01 1.13326E-01 + 2 -9.63951E-02 1.28701E-01 + 3 -1.13383E-01 -4.57057E-02 + 4 5.77765E-02 4.72835E-02 +4 0 *********** CCCS-tyr-ile + 1 -7.80595E-01 6.65728E-02 + 2 -2.19900E-01 -3.24672E-02 + 3 2.60002E-02 -1.44710E-01 + 4 -2.05834E-02 5.11673E-02 +4 0 *********** CCCS-tyr-leu + 1 -5.21881E-01 2.84544E-01 + 2 -3.38132E-01 1.18754E-01 + 3 -3.51877E-02 -5.87236E-02 + 4 -1.08133E-02 6.11789E-02 +4 0 *********** CCCS-tyr-val + 1 -6.91368E-01 1.11588E-01 + 2 -2.71285E-01 5.22627E-03 + 3 2.21618E-02 -1.20641E-01 + 4 -1.27789E-02 6.21999E-02 +4 0 *********** CCCS-tyr-trp + 1 -7.10331E-01 1.32960E-01 + 2 -1.03873E-01 5.44967E-02 + 3 -7.25142E-02 -6.43234E-02 + 4 4.69414E-02 4.37841E-02 +4 0 *********** CCCS-tyr-tyr + 1 -6.55384E-01 1.09023E-01 + 2 -8.50300E-02 1.23183E-01 + 3 -1.09497E-01 -4.46240E-02 + 4 6.06009E-02 4.96820E-02 +4 0 *********** CCCS-tyr-ala + 1 -4.93753E-01 3.88784E-02 + 2 -3.15706E-01 -2.29990E-01 + 3 7.28305E-02 -4.18762E-02 + 4 -4.38649E-02 -4.54387E-02 +4 0 *********** CCCS-tyr-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-tyr-thr - 1 -6.96774E-01 7.05012E-01 - 2 3.00191E-01 8.08979E-04 - 3 2.16170E-02 2.79656E-02 - 4 -4.32462E-02 1.42628E-01 - 5 -7.21369E-02 -2.67662E-02 - 6 -2.07074E-02 4.98846E-03 -6 0 *********** CCCS-tyr-ser - 1 -1.32920E+00 1.01674E+00 - 2 -7.69095E-02 6.26341E-01 - 3 -2.68708E-01 -2.52823E-02 - 4 -1.65000E-01 7.64946E-02 - 5 -9.52082E-02 -4.46636E-02 - 6 -5.10471E-02 -1.47506E-01 -6 0 *********** CCCS-tyr-gln - 1 -5.49194E-01 7.14487E-01 - 2 5.95044E-02 2.87362E-01 - 3 -1.68381E-01 -3.66365E-02 - 4 8.95640E-03 8.01203E-02 - 5 -1.40299E-01 3.72645E-04 - 6 -1.39944E-02 -5.22733E-02 -6 0 *********** CCCS-tyr-asn - 1 -9.78500E-01 4.99941E-01 - 2 -2.01265E-01 4.05049E-01 - 3 -2.88032E-01 -3.96732E-02 - 4 -6.91792E-02 4.65139E-02 - 5 -1.18774E-01 -4.22230E-02 - 6 -2.69835E-02 -1.32417E-01 -6 0 *********** CCCS-tyr-glu - 1 -5.07025E-01 8.71111E-01 - 2 6.53347E-02 2.58831E-01 - 3 -1.14301E-01 -2.89383E-02 - 4 1.71746E-02 1.00381E-01 - 5 -1.21433E-01 -1.63917E-03 - 6 -1.20017E-02 -2.37310E-02 -6 0 *********** CCCS-tyr-asp - 1 -1.29545E+00 1.96747E-01 - 2 9.02428E-02 4.96857E-01 - 3 -2.01190E-01 2.93247E-02 - 4 -9.95175E-02 9.23017E-02 - 5 -1.36887E-01 -2.51745E-03 - 6 -5.21902E-02 -1.94364E-01 -6 0 *********** CCCS-tyr-his - 1 -8.32839E-01 8.53486E-01 - 2 -3.26148E-01 3.13931E-01 - 3 -2.71164E-01 -5.87415E-03 - 4 -3.39861E-02 5.05028E-02 - 5 -1.52008E-01 -3.40467E-02 - 6 -2.00727E-02 -2.71200E-02 -6 0 *********** CCCS-tyr-arg - 1 -2.54799E-01 6.48923E-01 - 2 7.74452E-02 2.60184E-02 - 3 9.31987E-03 -1.43055E-01 - 4 -2.70483E-02 1.05449E-01 - 5 -3.09097E-02 -4.19048E-02 - 6 -4.21302E-02 -8.15534E-02 -6 0 *********** CCCS-tyr-lys - 1 -2.92966E-01 6.37739E-01 - 2 1.57946E-01 -5.78773E-02 - 3 6.54551E-05 -9.91841E-02 - 4 3.22857E-02 8.56176E-02 - 5 -9.58168E-02 -4.21040E-02 - 6 8.52339E-03 -1.65671E-02 -6 0 *********** CCCS-tyr-pro - 1 2.22771E+00 9.52366E-02 - 2 -4.27668E-01 4.71305E-01 - 3 -8.63619E-01 -2.87620E-02 - 4 -5.28150E-01 5.68096E-01 - 5 1.99111E-01 -9.44542E-02 - 6 -1.62728E-01 -6.03297E-01 -6 0 *********** CCCS-ala-cys - 1 2.09544E-01 1.51086E-01 - 2 -9.32640E-02 3.53246E-01 - 3 -1.87861E-01 -6.81242E-02 - 4 -1.58488E-01 1.78597E-01 - 5 2.36952E-02 -7.92151E-02 - 6 -1.16908E-01 -3.11933E-01 -6 0 *********** CCCS-ala-met - 1 8.08658E-02 -7.98845E-02 - 2 1.64198E-01 2.11674E-01 - 3 -8.33974E-02 -2.40838E-02 - 4 -1.18256E-02 7.36953E-02 - 5 -6.02118E-02 -2.57788E-02 - 6 -2.91481E-02 -1.67912E-01 -6 0 *********** CCCS-ala-phe - 1 6.94077E-02 -1.24168E-01 - 2 2.75029E-01 1.36820E-01 - 3 -8.70868E-02 -5.18404E-02 - 4 5.45502E-03 4.56749E-02 - 5 -7.55886E-02 -2.66537E-02 - 6 -1.60765E-02 -1.43502E-01 -6 0 *********** CCCS-ala-ile - 1 6.57519E-02 -7.54499E-02 - 2 2.54933E-01 1.69169E-01 - 3 -1.54127E-01 4.20736E-02 - 4 1.42866E-01 2.85581E-02 - 5 -1.94794E-01 7.37758E-03 - 6 5.80261E-02 -5.91508E-02 -6 0 *********** CCCS-ala-leu - 1 1.70521E-02 -1.52559E-01 - 2 3.69633E-01 1.81837E-01 - 3 -6.35927E-02 -2.82942E-02 - 4 7.09564E-02 3.26750E-02 - 5 -9.74730E-02 -8.68669E-03 - 6 2.06930E-02 -1.32808E-01 -6 0 *********** CCCS-ala-val - 1 7.94939E-02 -1.19920E-01 - 2 2.26859E-01 1.78737E-01 - 3 -5.23242E-02 -2.45068E-02 - 4 1.92040E-02 7.36224E-02 - 5 -5.15181E-02 -1.95582E-02 - 6 -1.61085E-02 -1.56407E-01 -6 0 *********** CCCS-ala-trp - 1 5.02124E-02 -1.02579E-01 - 2 2.69417E-01 1.26043E-01 - 3 -1.46006E-01 -6.62372E-03 - 4 7.47036E-02 2.14196E-02 - 5 -1.60095E-01 -8.58666E-03 - 6 2.64333E-02 -8.68919E-02 -6 0 *********** CCCS-ala-tyr - 1 6.63612E-02 -1.23359E-01 - 2 2.61873E-01 1.32742E-01 - 3 -8.79662E-02 -5.78034E-02 - 4 -5.16327E-03 4.88838E-02 - 5 -6.94572E-02 -2.97959E-02 - 6 -2.23449E-02 -1.52417E-01 -6 0 *********** CCCS-ala-ala - 1 8.51209E-02 -2.47944E-02 - 2 5.07424E-02 3.52086E-01 - 3 -1.00328E-01 4.72799E-02 - 4 -2.70699E-02 1.01296E-01 - 5 -7.57268E-02 -2.21811E-02 - 6 -4.67199E-02 -1.83470E-01 -6 0 *********** CCCS-ala-gly +4 0 *********** CCCS-tyr-thr + 1 -7.63070E-01 4.85054E-02 + 2 -1.98173E-01 -1.00968E-01 + 3 3.67143E-02 -1.05619E-01 + 4 -3.12982E-02 2.71395E-02 +4 0 *********** CCCS-tyr-ser + 1 -1.12069E+00 -7.18785E-01 + 2 1.83787E-01 4.83379E-02 + 3 1.94718E-01 -1.64962E-01 + 4 -4.05226E-02 9.58595E-03 +4 0 *********** CCCS-tyr-gln + 1 -7.92835E-01 -4.56580E-02 + 2 -5.84674E-02 -1.12935E-01 + 3 -2.47702E-02 -1.20699E-01 + 4 -1.19943E-02 3.78514E-02 +4 0 *********** CCCS-tyr-asn + 1 -8.92656E-01 -5.05654E-01 + 2 1.67840E-01 -9.02306E-02 + 3 9.28662E-02 -6.45290E-02 + 4 1.52571E-02 3.55943E-02 +4 0 *********** CCCS-tyr-glu + 1 -8.70245E-01 1.66227E-02 + 2 -8.67099E-02 -8.56785E-02 + 3 -4.16259E-02 -1.38101E-01 + 4 -1.21162E-03 2.96354E-02 +4 0 *********** CCCS-tyr-asp + 1 -9.87024E-01 -5.72803E-01 + 2 1.66527E-01 -5.94872E-02 + 3 1.08314E-01 -7.30065E-02 + 4 1.55906E-02 2.64798E-02 +4 0 *********** CCCS-tyr-his + 1 -8.70789E-01 -4.85639E-01 + 2 1.61844E-01 -5.15013E-02 + 3 1.56654E-01 -5.32494E-02 + 4 1.71858E-02 -1.36583E-02 +4 0 *********** CCCS-tyr-arg + 1 -5.76451E-01 1.86974E-01 + 2 -1.77028E-01 8.31900E-02 + 3 -3.97542E-02 -6.58250E-02 + 4 2.32992E-03 2.74026E-02 +4 0 *********** CCCS-tyr-lys + 1 -4.94302E-01 2.35360E-01 + 2 -2.59575E-01 7.37574E-02 + 3 1.22432E-02 -3.91132E-02 + 4 2.12332E-03 3.63422E-02 +4 0 *********** CCCS-tyr-pro + 1 -1.57814E+00 -5.05783E-01 + 2 3.10335E-01 1.45772E-01 + 3 -2.88148E-02 -5.03989E-01 + 4 -9.96755E-02 1.20665E-01 +4 0 *********** CCCS-ala-cys + 1 -8.23119E-01 -2.98213E-01 + 2 1.01944E-01 -3.12124E-02 + 3 1.11175E-01 -1.12750E-01 + 4 8.21128E-03 2.89820E-02 +4 0 *********** CCCS-ala-met + 1 -5.58872E-01 1.00798E-01 + 2 -9.75431E-02 -3.76572E-02 + 3 -8.93879E-04 -6.04168E-02 + 4 -5.95098E-03 4.35541E-02 +4 0 *********** CCCS-ala-phe + 1 -5.82985E-01 1.69299E-01 + 2 -4.93783E-02 4.21883E-02 + 3 -1.23128E-01 -2.01764E-02 + 4 5.47857E-02 4.91434E-02 +4 0 *********** CCCS-ala-ile + 1 -7.07307E-01 1.12039E-01 + 2 -9.73446E-02 -6.42191E-02 + 3 -1.97691E-02 -1.14987E-01 + 4 -3.33150E-02 3.53489E-02 +4 0 *********** CCCS-ala-leu + 1 -4.77868E-01 2.92749E-01 + 2 -2.15940E-01 2.53932E-02 + 3 -5.38848E-02 -2.48878E-02 + 4 -2.48870E-02 8.98947E-02 +4 0 *********** CCCS-ala-val + 1 -6.27675E-01 1.52286E-01 + 2 -1.45924E-01 -4.27431E-02 + 3 -2.12772E-02 -9.07665E-02 + 4 -2.87085E-02 5.83967E-02 +4 0 *********** CCCS-ala-trp + 1 -6.25869E-01 1.79848E-01 + 2 -5.04153E-02 -8.97269E-03 + 3 -8.73481E-02 -3.76793E-02 + 4 3.99514E-02 3.98532E-02 +4 0 *********** CCCS-ala-tyr + 1 -5.73991E-01 1.63445E-01 + 2 -4.37848E-02 4.09536E-02 + 3 -1.17701E-01 -2.02245E-02 + 4 5.77646E-02 5.01472E-02 +4 0 *********** CCCS-ala-ala + 1 -4.56331E-01 4.60183E-02 + 2 -1.76124E-01 -1.66119E-01 + 3 4.46991E-02 -4.74663E-02 + 4 -5.96800E-02 -5.29220E-02 +4 0 *********** CCCS-ala-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-ala-thr - 1 1.13047E-01 -1.23960E-02 - 2 2.18880E-01 2.98764E-01 - 3 -1.51347E-01 1.03076E-01 - 4 7.51537E-02 5.26880E-02 - 5 -2.09815E-01 1.72523E-02 - 6 2.60870E-02 -7.22198E-02 -6 0 *********** CCCS-ala-ser - 1 2.81029E-01 3.00033E-01 - 2 -2.10672E-01 6.34637E-01 - 3 -3.04209E-01 -1.43905E-01 - 4 -2.63362E-01 2.75132E-01 - 5 1.41483E-01 -1.59470E-01 - 6 -1.80790E-01 -5.44148E-01 -6 0 *********** CCCS-ala-gln - 1 1.57779E-01 2.41022E-03 - 2 3.10357E-02 2.98564E-01 - 3 -1.28707E-01 -1.55013E-02 - 4 -6.15053E-02 1.03456E-01 - 5 -3.84837E-02 -4.39229E-02 - 6 -6.01907E-02 -2.12940E-01 -6 0 *********** CCCS-ala-asn - 1 1.70297E-01 3.18618E-01 - 2 -2.30254E-01 2.49968E-01 - 3 -2.35872E-01 -1.73680E-01 - 4 -1.89383E-01 1.70956E-01 - 5 5.05196E-02 -9.24758E-02 - 6 -1.17843E-01 -3.08245E-01 -6 0 *********** CCCS-ala-glu - 1 1.84988E-01 -2.89421E-02 - 2 8.40119E-02 3.20125E-01 - 3 -1.05228E-01 1.72245E-02 - 4 -2.42931E-02 9.53286E-02 - 5 -5.62194E-02 -2.89932E-02 - 6 -4.07861E-02 -1.93078E-01 -6 0 *********** CCCS-ala-asp - 1 2.11813E-01 3.53614E-01 - 2 -2.65496E-01 3.04920E-01 - 3 -2.52910E-01 -9.99053E-02 - 4 -1.49552E-01 1.54690E-01 - 5 6.21563E-03 -6.88708E-02 - 6 -1.02592E-01 -2.53131E-01 -6 0 *********** CCCS-ala-his - 1 2.34307E-01 2.85648E-01 - 2 -1.90718E-01 1.70237E-01 - 3 -2.53326E-01 -2.73589E-02 - 4 -7.61866E-02 1.13211E-01 - 5 -1.00401E-01 -2.25034E-02 - 6 -4.82999E-02 -1.17152E-01 -6 0 *********** CCCS-ala-arg - 1 2.97079E-02 -1.31641E-01 - 2 2.32455E-01 1.76777E-01 - 3 -6.79132E-02 -5.56482E-02 - 4 -4.60863E-03 5.79520E-02 - 5 -5.01631E-02 -3.06966E-02 - 6 -2.55406E-02 -1.71339E-01 -6 0 *********** CCCS-ala-lys - 1 1.04076E-02 -1.25139E-01 - 2 2.67193E-01 1.66676E-01 - 3 -8.10161E-02 -2.95132E-02 - 4 3.72983E-02 4.05951E-02 - 5 -9.00418E-02 -1.61797E-02 - 6 1.52228E-03 -1.32515E-01 -6 0 *********** CCCS-ala-pro - 1 6.87749E-02 -9.39532E-01 - 2 -2.71845E-01 -6.79470E-01 - 3 -2.48730E-01 -4.40063E-01 - 4 -3.25926E-01 2.86940E-01 - 5 1.25922E-01 -2.21273E-01 - 6 -2.08755E-01 -5.38499E-01 -6 0 *********** CCCS-gly-cys - 1 6.01435E-01 1.80977E-01 - 2 1.74454E-01 1.74251E-01 - 3 -9.03909E-02 -1.95994E-01 - 4 -1.35065E-01 9.16175E-02 - 5 -8.46503E-03 -5.52195E-02 - 6 -9.19744E-02 -2.34320E-01 -6 0 *********** CCCS-gly-met - 1 3.53993E-01 -1.75955E-01 - 2 1.29616E-01 5.95656E-02 - 3 -1.50906E-01 -2.04218E-02 - 4 -3.24127E-02 7.64497E-02 - 5 -8.97846E-02 -2.82295E-02 - 6 -2.99701E-02 -1.35507E-01 -6 0 *********** CCCS-gly-phe - 1 3.51795E-01 -2.84766E-01 - 2 1.62590E-01 5.93443E-02 - 3 -7.08266E-02 5.41716E-03 - 4 -2.88027E-03 8.09942E-02 - 5 -5.90019E-02 -3.11981E-02 - 6 -1.82615E-02 -1.44434E-01 -6 0 *********** CCCS-gly-ile - 1 3.81749E-01 -2.29510E-01 - 2 2.01331E-01 -2.61401E-02 - 3 -2.48470E-01 4.44326E-03 - 4 9.80798E-02 5.05726E-02 - 5 -1.75030E-01 6.46738E-04 - 6 3.83858E-02 -6.40724E-02 -6 0 *********** CCCS-gly-leu - 1 2.66112E-01 -3.35984E-01 - 2 1.23816E-01 7.72979E-02 - 3 -1.46219E-01 1.00603E-01 - 4 3.51830E-02 4.00618E-02 - 5 -2.08323E-01 -1.01636E-03 - 6 1.91208E-02 -5.76509E-02 -6 0 *********** CCCS-gly-val - 1 3.52084E-01 -2.67382E-01 - 2 1.51180E-01 2.98225E-02 - 3 -1.42671E-01 -2.62835E-02 - 4 -1.13435E-03 8.19561E-02 - 5 -9.66041E-02 -3.18810E-03 - 6 -2.16153E-02 -1.28410E-01 -6 0 *********** CCCS-gly-trp - 1 3.20821E-01 -2.55603E-01 - 2 1.99437E-01 -8.94510E-03 - 3 -1.80656E-01 3.67239E-02 - 4 9.62791E-02 2.31220E-02 - 5 -1.89895E-01 -1.62191E-02 - 6 3.33412E-02 -5.07471E-02 -6 0 *********** CCCS-gly-tyr - 1 3.42685E-01 -2.75664E-01 - 2 1.63606E-01 5.62233E-02 - 3 -7.01064E-02 9.02606E-04 - 4 -3.54681E-03 7.64142E-02 - 5 -6.40909E-02 -3.04437E-02 - 6 -2.14171E-02 -1.42291E-01 -6 0 *********** CCCS-gly-ala - 1 3.03649E-01 -1.03199E-02 - 2 1.70126E-02 1.19360E-01 - 3 -2.95039E-01 4.62437E-03 - 4 6.86487E-04 3.52072E-02 - 5 -1.18686E-01 -4.74139E-02 - 6 -2.58228E-02 -1.03776E-01 -6 0 *********** CCCS-gly-gly +4 0 *********** CCCS-ala-thr + 1 -6.95288E-01 8.55479E-02 + 2 -8.20308E-02 -1.00411E-01 + 3 -5.82995E-03 -9.47505E-02 + 4 -4.27445E-02 1.02087E-02 +4 0 *********** CCCS-ala-ser + 1 -1.00835E+00 -5.95504E-01 + 2 1.93668E-01 1.39001E-01 + 3 1.94025E-01 -1.73473E-01 + 4 -1.09209E-03 6.13657E-03 +4 0 *********** CCCS-ala-gln + 1 -7.19265E-01 -1.05762E-03 + 2 1.15061E-02 -9.06152E-02 + 3 -3.77212E-02 -1.21326E-01 + 4 -1.76413E-02 1.76405E-02 +4 0 *********** CCCS-ala-asn + 1 -8.10659E-01 -4.23361E-01 + 2 1.67923E-01 1.70979E-03 + 3 1.05131E-01 -8.22832E-02 + 4 3.91616E-02 3.28299E-02 +4 0 *********** CCCS-ala-glu + 1 -7.84610E-01 6.15637E-02 + 2 1.32832E-03 -8.67880E-02 + 3 -6.37268E-02 -1.23711E-01 + 4 -1.43390E-02 7.42007E-03 +4 0 *********** CCCS-ala-asp + 1 -8.93182E-01 -4.73106E-01 + 2 1.79835E-01 3.43482E-02 + 3 1.14421E-01 -9.97471E-02 + 4 4.01887E-02 2.70028E-02 +4 0 *********** CCCS-ala-his + 1 -7.73834E-01 -4.02384E-01 + 2 1.48911E-01 7.25476E-03 + 3 1.51588E-01 -4.98250E-02 + 4 5.04625E-02 -1.63792E-02 +4 0 *********** CCCS-ala-arg + 1 -5.12065E-01 2.16366E-01 + 2 -1.12670E-01 1.55364E-02 + 3 -5.43212E-02 -3.82911E-02 + 4 -3.41771E-03 3.40400E-02 +4 0 *********** CCCS-ala-lys + 1 -4.43114E-01 2.49535E-01 + 2 -1.72275E-01 9.35242E-03 + 3 -1.23287E-02 -1.35432E-02 + 4 -5.90737E-03 4.85906E-02 +4 0 *********** CCCS-ala-pro + 1 -1.31202E+00 -3.46891E-01 + 2 3.15762E-01 9.73094E-02 + 3 -2.67777E-02 -4.03770E-01 + 4 -5.78122E-02 1.51256E-02 +4 0 *********** CCCS-gly-cys + 1 1.05530E+00 -2.71210E-01 + 2 -2.81933E-01 7.48024E-02 + 3 1.25272E-01 1.80323E-01 + 4 1.43032E-01 -5.75962E-02 +4 0 *********** CCCS-gly-met + 1 5.59661E-01 -4.30726E-01 + 2 1.59708E-02 3.21011E-01 + 3 1.41705E-01 5.97102E-02 + 4 6.16920E-03 -2.23828E-02 +4 0 *********** CCCS-gly-phe + 1 6.31592E-01 -4.93574E-01 + 2 2.94775E-01 2.32488E-01 + 3 8.39615E-02 -7.91540E-02 + 4 9.13991E-03 -2.63888E-02 +4 0 *********** CCCS-gly-ile + 1 7.12981E-01 -5.34709E-01 + 2 -1.27405E-02 5.03012E-01 + 3 2.43981E-01 5.88027E-02 + 4 -3.82917E-02 -2.25025E-02 +4 0 *********** CCCS-gly-leu + 1 3.09062E-01 -5.62007E-01 + 2 2.56275E-01 6.35740E-01 + 3 1.29028E-01 -3.73514E-02 + 4 -3.11769E-02 1.22591E-01 +4 0 *********** CCCS-gly-val + 1 6.23875E-01 -5.04248E-01 + 2 6.09769E-02 5.57747E-01 + 3 2.26979E-01 6.63831E-02 + 4 -4.14762E-02 1.60595E-02 +4 0 *********** CCCS-gly-trp + 1 6.24927E-01 -5.51690E-01 + 2 1.61460E-01 2.34716E-01 + 3 1.14487E-01 -5.02453E-02 + 4 -7.56294E-03 -3.44011E-02 +4 0 *********** CCCS-gly-tyr + 1 6.17606E-01 -4.90395E-01 + 2 2.79775E-01 2.04943E-01 + 3 7.73478E-02 -8.23004E-02 + 4 9.25598E-03 -4.02325E-02 +4 0 *********** CCCS-gly-ala + 1 3.79194E-01 -3.71425E-01 + 2 -4.16749E-01 5.89014E-01 + 3 1.03228E-01 1.14247E-01 + 4 -1.09076E-01 -9.45324E-02 +4 0 *********** CCCS-gly-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-gly-thr - 1 4.57424E-01 -8.67678E-02 - 2 1.28569E-01 1.09103E-01 - 3 -2.33037E-01 4.60976E-02 - 4 -5.93924E-02 1.08358E-02 - 5 -2.15120E-01 -6.32073E-02 - 6 -2.37075E-02 -8.99065E-02 -6 0 *********** CCCS-gly-ser - 1 6.67576E-01 2.48115E-01 - 2 2.38248E-01 3.85789E-01 - 3 -1.28001E-01 -5.20498E-01 - 4 -2.18853E-01 2.92302E-01 - 5 1.91238E-01 -1.54118E-01 - 6 -2.04810E-01 -6.73284E-01 -6 0 *********** CCCS-gly-gln - 1 4.76782E-01 -5.98358E-02 - 2 1.24267E-01 7.76858E-02 - 3 -1.69073E-01 -9.98932E-02 - 4 -8.12065E-02 9.06815E-02 - 5 -3.06432E-02 -4.47218E-02 - 6 -6.58390E-02 -1.85102E-01 -6 0 *********** CCCS-gly-asn - 1 4.86179E-01 4.08421E-01 - 2 1.16672E-01 2.14662E-01 - 3 1.87335E-02 -2.47021E-01 - 4 -1.61836E-01 1.35914E-01 - 5 -7.66595E-03 -8.39430E-02 - 6 -1.15627E-01 -2.88805E-01 -6 0 *********** CCCS-gly-glu - 1 5.44361E-01 -1.50876E-01 - 2 1.37788E-01 4.74025E-02 - 3 -2.00329E-01 -6.97037E-02 - 4 -3.74576E-02 1.09528E-01 - 5 -2.98151E-02 -5.92646E-02 - 6 -6.12747E-02 -2.00258E-01 -6 0 *********** CCCS-gly-asp - 1 4.75990E-01 4.78872E-01 - 2 -9.63724E-03 2.27361E-01 - 3 -9.55173E-02 -2.98200E-01 - 4 -1.37522E-01 8.86822E-02 - 5 -3.18774E-02 -6.14416E-02 - 6 -1.06927E-01 -2.59530E-01 -6 0 *********** CCCS-gly-his - 1 5.94418E-01 3.24725E-01 - 2 1.84943E-01 8.32994E-02 - 3 -2.74370E-02 -2.01278E-01 - 4 -4.19998E-02 5.08601E-02 - 5 -1.18496E-01 -2.77518E-02 - 6 -3.69596E-02 -1.30117E-01 -6 0 *********** CCCS-gly-arg - 1 2.76896E-01 -2.70128E-01 - 2 1.05035E-01 6.31898E-02 - 3 -1.15581E-01 5.97726E-03 - 4 -2.61558E-02 5.42305E-02 - 5 -8.91478E-02 -3.61035E-02 - 6 -4.06115E-02 -1.30985E-01 -6 0 *********** CCCS-gly-lys - 1 2.40455E-01 -2.59200E-01 - 2 1.17128E-01 6.12889E-02 - 3 -1.55424E-01 5.08981E-02 - 4 2.31521E-02 4.06903E-02 - 5 -1.55136E-01 -1.45200E-02 - 6 -4.88160E-04 -8.09440E-02 -6 0 *********** CCCS-gly-pro - 1 -8.20714E-01 -1.07499E+00 - 2 1.19829E-01 -7.99437E-02 - 3 -3.15940E-01 -5.47967E-02 - 4 -3.13390E-01 -2.21335E-01 - 5 3.89615E-01 -4.80336E-01 - 6 -1.26530E-01 -4.35970E-01 -6 0 *********** CCCS-thr-cys - 1 -9.73915E-01 7.35774E-01 - 2 -1.23609E-01 2.61624E-01 - 3 -1.92760E-01 -3.09095E-02 - 4 -5.81870E-02 7.80827E-02 - 5 -1.54105E-01 -2.55381E-02 - 6 -1.88546E-02 -5.50090E-02 -6 0 *********** CCCS-thr-met - 1 -5.18933E-01 6.68105E-01 - 2 1.11495E-01 6.72371E-02 - 3 -7.20765E-02 -2.46471E-02 - 4 9.44287E-03 1.04709E-01 - 5 -1.34117E-01 -2.08467E-02 - 6 6.10031E-04 -1.04424E-02 -6 0 *********** CCCS-thr-phe - 1 -3.97853E-01 8.41275E-01 - 2 -4.54986E-04 1.36538E-02 - 3 -3.78885E-02 -1.58583E-01 - 4 -1.52024E-02 8.64865E-02 - 5 -5.48202E-02 -3.08228E-02 - 6 -3.82294E-02 -3.01918E-02 -6 0 *********** CCCS-thr-ile - 1 -5.49217E-01 8.62893E-01 - 2 9.33589E-02 -7.92132E-03 - 3 -2.10370E-02 2.15014E-02 - 4 3.30795E-02 1.54745E-01 - 5 -1.92171E-01 -4.17530E-02 - 6 3.95512E-02 9.72977E-03 -6 0 *********** CCCS-thr-leu - 1 -3.68031E-01 6.93374E-01 - 2 2.56670E-01 -7.03700E-02 - 3 1.14024E-01 -7.56363E-02 - 4 -1.66834E-02 1.18747E-01 - 5 8.28342E-03 -6.35328E-02 - 6 -9.39555E-03 -3.39105E-02 -6 0 *********** CCCS-thr-val - 1 -4.88856E-01 8.01321E-01 - 2 1.14009E-01 -6.78863E-02 - 3 1.89288E-02 1.53374E-02 - 4 -1.78451E-02 1.51567E-01 - 5 -1.31760E-01 -5.29118E-02 - 6 1.53807E-02 1.96228E-02 -6 0 *********** CCCS-thr-trp - 1 -3.74161E-01 7.95824E-01 - 2 2.55345E-02 8.55719E-02 - 3 -7.83362E-02 -1.11102E-01 - 4 -1.87679E-03 8.02720E-02 - 5 -8.07349E-02 -2.29455E-02 - 6 -2.51424E-02 -2.56810E-02 -6 0 *********** CCCS-thr-tyr - 1 -3.78591E-01 8.09980E-01 - 2 -3.08368E-02 5.37961E-02 - 3 -1.82949E-02 -1.95112E-01 - 4 -6.37520E-02 1.09526E-01 - 5 2.76774E-03 -4.42103E-02 - 6 -7.25785E-02 -9.24006E-02 -6 0 *********** CCCS-thr-ala - 1 -6.83703E-01 3.09597E-01 - 2 3.00326E-01 3.21246E-01 - 3 -6.61942E-03 3.53475E-02 - 4 -1.64570E-01 1.78561E-01 - 5 5.63825E-02 -2.94821E-02 - 6 -1.22402E-01 -1.85362E-01 -6 0 *********** CCCS-thr-gly +4 0 *********** CCCS-gly-thr + 1 6.57016E-01 -5.23203E-01 + 2 -1.55691E-01 4.36606E-01 + 3 1.63097E-01 7.72411E-02 + 4 -5.08481E-02 -5.09956E-02 +4 0 *********** CCCS-gly-ser + 1 1.38111E+00 -7.82855E-02 + 2 -4.27476E-01 -9.10809E-02 + 3 4.91534E-02 1.05681E-01 + 4 2.23522E-01 -1.77805E-02 +4 0 *********** CCCS-gly-gln + 1 7.31678E-01 -4.64989E-01 + 2 -1.82075E-01 1.90454E-01 + 3 9.44762E-02 -1.36678E-02 + 4 -8.83443E-03 -7.23257E-02 +4 0 *********** CCCS-gly-asn + 1 1.10318E+00 -1.62883E-01 + 2 -3.33718E-01 -1.57769E-01 + 3 8.30386E-03 8.43924E-02 + 4 1.23489E-01 -1.06169E-02 +4 0 *********** CCCS-gly-glu + 1 7.71618E-01 -5.64459E-01 + 2 -1.20693E-01 2.82620E-01 + 3 1.39428E-01 -3.01628E-02 + 4 -4.97869E-02 -6.92910E-02 +4 0 *********** CCCS-gly-asp + 1 1.23444E+00 -1.45663E-01 + 2 -3.65504E-01 -1.04661E-01 + 3 -1.21221E-02 1.18730E-01 + 4 1.36505E-01 -1.49867E-02 +4 0 *********** CCCS-gly-his + 1 1.09895E+00 -2.02858E-01 + 2 -1.98594E-01 -1.80072E-01 + 3 9.81912E-02 1.20783E-01 + 4 1.24016E-01 1.69661E-03 +4 0 *********** CCCS-gly-arg + 1 4.39569E-01 -5.16540E-01 + 2 1.63975E-01 3.16742E-01 + 3 1.08828E-01 -4.63823E-02 + 4 -3.80107E-03 2.77407E-02 +4 0 *********** CCCS-gly-lys + 1 3.13346E-01 -5.05745E-01 + 2 1.34799E-01 4.28675E-01 + 3 1.08750E-01 2.69008E-02 + 4 -6.54716E-03 3.14417E-02 +4 0 *********** CCCS-gly-pro + 1 9.51272E-01 -2.20991E-01 + 2 -1.33605E-01 -2.03419E-01 + 3 9.40695E-02 4.48809E-01 + 4 -2.76656E-01 -6.75602E-01 +4 0 *********** CCCS-thr-cys + 1 -9.08281E-01 -3.01908E-01 + 2 1.22001E-01 -1.73580E-01 + 3 9.59156E-02 -5.68275E-02 + 4 -4.85807E-02 3.02211E-02 +4 0 *********** CCCS-thr-met + 1 -5.99276E-01 8.31179E-02 + 2 -1.73015E-01 -4.98070E-02 + 3 3.09270E-02 -4.60290E-02 + 4 1.14955E-02 4.59420E-02 +4 0 *********** CCCS-thr-phe + 1 -6.12939E-01 1.38964E-01 + 2 -1.40114E-01 8.16806E-02 + 3 -7.88300E-02 -1.33683E-02 + 4 5.48961E-02 1.08369E-02 +4 0 *********** CCCS-thr-ile + 1 -7.53367E-01 1.22220E-01 + 2 -2.23915E-01 -1.18124E-01 + 3 2.93067E-02 -1.05475E-01 + 4 1.74803E-02 7.51009E-02 +4 0 *********** CCCS-thr-leu + 1 -5.00823E-01 3.19599E-01 + 2 -3.79156E-01 6.48330E-02 + 3 -2.52279E-02 -5.60938E-02 + 4 6.15224E-02 3.48828E-02 +4 0 *********** CCCS-thr-val + 1 -6.66163E-01 1.57839E-01 + 2 -2.82039E-01 -6.85402E-02 + 3 2.84170E-02 -8.92678E-02 + 4 3.68848E-02 7.29793E-02 +4 0 *********** CCCS-thr-trp + 1 -6.67197E-01 1.59905E-01 + 2 -1.32462E-01 4.54309E-03 + 3 -4.41262E-02 -2.98930E-02 + 4 4.77017E-02 2.33546E-02 +4 0 *********** CCCS-thr-tyr + 1 -6.05186E-01 1.32909E-01 + 2 -1.27191E-01 7.92306E-02 + 3 -7.55896E-02 -1.24676E-02 + 4 5.38346E-02 1.19690E-02 +4 0 *********** CCCS-thr-ala + 1 -4.92108E-01 7.29893E-02 + 2 -2.94868E-01 -2.89306E-01 + 3 7.57361E-02 -3.65210E-02 + 4 -5.57898E-02 3.86971E-02 +4 0 *********** CCCS-thr-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-thr-thr - 1 -8.04850E-01 6.34067E-01 - 2 3.53480E-01 8.59159E-02 - 3 -5.51317E-02 8.72910E-02 - 4 -5.34245E-02 1.25794E-01 - 5 -1.11279E-01 -7.55151E-03 - 6 -2.66515E-02 1.99144E-02 -6 0 *********** CCCS-thr-ser - 1 -1.45861E+00 9.59043E-01 - 2 -2.38011E-01 5.51363E-01 - 3 -2.48847E-01 -9.56814E-02 - 4 -1.12450E-01 2.70957E-02 - 5 -1.00017E-01 -3.40204E-02 - 6 -2.86364E-02 -1.32637E-01 -6 0 *********** CCCS-thr-gln - 1 -6.32372E-01 6.71550E-01 - 2 1.63728E-02 2.86149E-01 - 3 -1.66417E-01 -3.37439E-02 - 4 1.77423E-03 8.19872E-02 - 5 -1.53942E-01 -1.53292E-04 - 6 -1.23639E-02 -5.53743E-02 -6 0 *********** CCCS-thr-asn - 1 -1.03433E+00 4.09047E-01 - 2 -2.77161E-01 3.24094E-01 - 3 -2.62541E-01 -8.78655E-02 - 4 -5.51330E-02 3.17565E-02 - 5 -1.05941E-01 -4.02931E-02 - 6 -2.30689E-02 -1.37470E-01 -6 0 *********** CCCS-thr-glu - 1 -6.15271E-01 8.33101E-01 - 2 3.32850E-02 2.65117E-01 - 3 -1.25442E-01 -1.37410E-02 - 4 1.53345E-04 1.07136E-01 - 5 -1.41108E-01 -2.34588E-03 - 6 -1.35197E-02 -3.23064E-02 -6 0 *********** CCCS-thr-asp - 1 -1.29908E+00 7.05288E-02 - 2 -1.02899E-02 4.83748E-01 - 3 -2.18954E-01 1.36122E-02 - 4 -8.30945E-02 4.89137E-02 - 5 -1.48283E-01 -1.60566E-02 - 6 -2.75662E-02 -1.94595E-01 -6 0 *********** CCCS-thr-his - 1 -9.44876E-01 7.91166E-01 - 2 -3.79635E-01 2.05229E-01 - 3 -2.47076E-01 -6.06951E-02 - 4 -2.57910E-02 5.47849E-02 - 5 -1.30011E-01 -3.77452E-02 - 6 -2.29715E-02 -3.97199E-02 -6 0 *********** CCCS-thr-arg - 1 -3.54177E-01 6.29749E-01 - 2 1.05175E-01 5.01073E-02 - 3 1.57998E-02 -9.68862E-02 - 4 -3.96656E-02 1.17640E-01 - 5 -3.29978E-02 -4.53935E-02 - 6 -3.60784E-02 -7.69516E-02 -6 0 *********** CCCS-thr-lys - 1 -3.90529E-01 6.13558E-01 - 2 1.97040E-01 -1.71595E-02 - 3 -2.14843E-03 -4.64495E-02 - 4 1.69210E-02 9.34230E-02 - 5 -8.87130E-02 -3.88683E-02 - 6 7.46317E-03 -9.07747E-03 -6 0 *********** CCCS-thr-pro - 1 2.59928E+00 8.74400E-02 - 2 -3.29028E-01 -1.48846E-01 - 3 -1.01892E+00 -5.35085E-01 - 4 -6.92488E-01 4.11673E-01 - 5 2.67418E-01 2.24527E-03 - 6 -2.38086E-02 -4.75161E-01 -6 0 *********** CCCS-ser-cys - 1 -2.01357E-01 2.33386E-01 - 2 -5.79785E-02 3.69954E-01 - 3 -1.14049E-01 -5.67362E-02 - 4 -1.29814E-01 1.56102E-01 - 5 -2.51327E-03 -6.13662E-02 - 6 -1.01032E-01 -2.67833E-01 -6 0 *********** CCCS-ser-met - 1 -1.40766E-01 1.79386E-01 - 2 1.58556E-01 1.48664E-01 - 3 -1.09079E-01 -5.49521E-02 - 4 -3.00591E-03 5.83452E-02 - 5 -7.75879E-02 -2.40944E-02 - 6 -1.92557E-02 -1.08483E-01 -6 0 *********** CCCS-ser-phe - 1 -9.54761E-02 1.79887E-01 - 2 1.92788E-01 8.40652E-02 - 3 -1.27432E-01 -8.12442E-02 - 4 -3.59069E-02 4.67367E-02 - 5 -6.84345E-02 -3.72774E-02 - 6 -3.48405E-02 -1.00470E-01 -6 0 *********** CCCS-ser-ile - 1 -1.55023E-01 2.13465E-01 - 2 2.30533E-01 1.25745E-01 - 3 -1.59405E-01 -1.36217E-02 - 4 1.05861E-01 3.24593E-02 - 5 -1.74385E-01 -4.36821E-03 - 6 4.20326E-02 -3.72277E-02 -6 0 *********** CCCS-ser-leu - 1 -9.72519E-02 1.51748E-01 - 2 2.89010E-01 4.09925E-02 - 3 -9.53202E-02 -9.28013E-02 - 4 1.15867E-02 2.91369E-02 - 5 -6.70235E-02 -3.61754E-02 - 6 -1.62530E-02 -8.47683E-02 -6 0 *********** CCCS-ser-val - 1 -1.11154E-01 1.85372E-01 - 2 1.92527E-01 9.21050E-02 - 3 -9.83184E-02 -4.32966E-02 - 4 2.26004E-02 5.34533E-02 - 5 -8.77735E-02 -2.26007E-02 - 6 -4.93527E-03 -7.82858E-02 -6 0 *********** CCCS-ser-trp - 1 -1.15520E-01 1.92161E-01 - 2 2.09433E-01 9.51733E-02 - 3 -1.61579E-01 -4.67171E-02 - 4 2.51823E-02 3.19336E-02 - 5 -1.29825E-01 -2.16786E-02 - 6 2.36862E-03 -6.41219E-02 -6 0 *********** CCCS-ser-tyr - 1 -9.40078E-02 1.70314E-01 - 2 1.74206E-01 9.85230E-02 - 3 -1.13731E-01 -9.69467E-02 - 4 -6.33172E-02 6.18644E-02 - 5 -3.87677E-02 -4.57224E-02 - 6 -5.17542E-02 -1.34357E-01 -6 0 *********** CCCS-ser-ala - 1 -2.14778E-01 1.04168E-01 - 2 1.55360E-01 2.76206E-01 - 3 -2.42691E-02 -6.94838E-02 - 4 -4.80736E-02 1.14306E-01 - 5 1.26398E-04 -3.30005E-02 - 6 -5.25844E-02 -2.14116E-01 -6 0 *********** CCCS-ser-gly +4 0 *********** CCCS-thr-thr + 1 -7.45482E-01 9.60972E-02 + 2 -1.90156E-01 -1.75476E-01 + 3 3.87974E-02 -7.26032E-02 + 4 -1.74927E-02 6.66013E-02 +4 0 *********** CCCS-thr-ser + 1 -1.16265E+00 -5.77886E-01 + 2 3.67680E-01 -6.64155E-02 + 3 4.94013E-02 -1.47955E-01 + 4 -2.71067E-02 -2.54014E-03 +4 0 *********** CCCS-thr-gln + 1 -7.72626E-01 -6.76124E-03 + 2 -4.44939E-02 -1.74265E-01 + 3 -2.88422E-02 -7.51459E-02 + 4 -1.11548E-02 5.16024E-02 +4 0 *********** CCCS-thr-asn + 1 -9.17112E-01 -4.37406E-01 + 2 2.66940E-01 -1.36434E-01 + 3 3.00889E-02 -4.33786E-02 + 4 9.23315E-03 -1.18078E-02 +4 0 *********** CCCS-thr-glu + 1 -8.40641E-01 6.81535E-02 + 2 -8.78889E-02 -1.68137E-01 + 3 -3.19566E-02 -9.00317E-02 + 4 5.28663E-03 5.34595E-02 +4 0 *********** CCCS-thr-asp + 1 -1.02189E+00 -4.79146E-01 + 2 2.95262E-01 -1.28086E-01 + 3 2.31717E-02 -4.87398E-02 + 4 1.39044E-02 -1.88108E-02 +4 0 *********** CCCS-thr-his + 1 -8.80916E-01 -4.26539E-01 + 2 2.42448E-01 -9.14291E-02 + 3 1.05248E-01 -4.81750E-02 + 4 -1.92150E-02 -4.72863E-02 +4 0 *********** CCCS-thr-arg + 1 -5.48048E-01 2.09077E-01 + 2 -1.99186E-01 4.01057E-02 + 3 -2.39989E-02 -5.14240E-02 + 4 2.87024E-02 2.01337E-02 +4 0 *********** CCCS-thr-lys + 1 -4.75450E-01 2.54118E-01 + 2 -2.76141E-01 3.68121E-02 + 3 1.98402E-02 -3.23959E-02 + 4 3.17753E-02 2.41329E-02 +4 0 *********** CCCS-thr-pro + 1 -1.46596E+00 -1.78082E-01 + 2 3.64356E-01 -2.36500E-01 + 3 -2.18599E-01 -2.65481E-01 + 4 2.98444E-02 -8.51331E-03 +4 0 *********** CCCS-ser-cys + 1 -1.04837E+00 -6.10995E-01 + 2 -1.41701E-01 -2.85795E-01 + 3 2.72913E-01 -5.66441E-02 + 4 -1.15430E-01 1.18261E-01 +4 0 *********** CCCS-ser-met + 1 -7.53509E-01 -1.07956E-01 + 2 -3.96696E-01 7.46363E-02 + 3 1.45212E-01 -1.03265E-01 + 4 -5.12330E-03 4.33481E-02 +4 0 *********** CCCS-ser-phe + 1 -8.86745E-01 -1.49766E-01 + 2 -2.52304E-01 3.97771E-01 + 3 -3.63396E-02 -1.43342E-01 + 4 3.20231E-02 6.09485E-02 +4 0 *********** CCCS-ser-ile + 1 -9.81862E-01 -1.93356E-01 + 2 -6.47003E-01 1.05026E-01 + 3 2.60292E-01 -1.94239E-01 + 4 -1.34015E-03 -6.87713E-04 +4 0 *********** CCCS-ser-leu + 1 -6.55843E-01 1.84284E-01 + 2 -7.79829E-01 3.69260E-01 + 3 9.90230E-02 -1.49577E-01 + 4 2.84450E-02 -5.30532E-02 +4 0 *********** CCCS-ser-val + 1 -8.84912E-01 -1.43814E-01 + 2 -7.19527E-01 1.80517E-01 + 3 2.55997E-01 -1.65153E-01 + 4 2.14705E-02 -1.71934E-02 +4 0 *********** CCCS-ser-trp + 1 -9.10824E-01 -7.98788E-02 + 2 -2.66428E-01 2.50268E-01 + 3 1.56151E-03 -1.57157E-01 + 4 3.90715E-02 6.46676E-02 +4 0 *********** CCCS-ser-tyr + 1 -8.72452E-01 -1.33650E-01 + 2 -2.16929E-01 3.71744E-01 + 3 -4.87209E-02 -1.43150E-01 + 4 4.01808E-02 7.72556E-02 +4 0 *********** CCCS-ser-ala + 1 -5.84042E-01 2.54320E-02 + 2 -7.23774E-01 -4.84211E-01 + 3 2.01131E-01 1.15642E-02 + 4 2.58175E-02 4.67270E-02 +4 0 *********** CCCS-ser-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-ser-thr - 1 -1.97745E-01 1.94350E-01 - 2 2.45763E-01 1.88788E-01 - 3 -1.29060E-01 -2.02534E-02 - 4 6.11179E-02 5.19690E-02 - 5 -1.31878E-01 -2.90480E-03 - 6 1.64361E-02 -7.65508E-02 -6 0 *********** CCCS-ser-ser - 1 -2.59272E-01 2.20590E-01 - 2 -8.91058E-02 5.87615E-01 - 3 -7.83145E-02 -1.25140E-01 - 4 -2.04629E-01 2.79464E-01 - 5 8.99667E-02 -9.65788E-02 - 6 -1.92229E-01 -4.95892E-01 -6 0 *********** CCCS-ser-gln - 1 -1.57205E-01 2.02914E-01 - 2 7.69219E-02 2.87705E-01 - 3 -1.06061E-01 -4.95700E-02 - 4 -4.76242E-02 8.41118E-02 - 5 -5.30026E-02 -2.77578E-02 - 6 -4.30948E-02 -1.67343E-01 -6 0 *********** CCCS-ser-asn - 1 -2.42118E-01 2.33249E-01 - 2 -1.86843E-01 3.29565E-01 - 3 -1.67620E-01 -6.04880E-02 - 4 -1.59874E-01 1.75704E-01 - 5 2.45600E-02 -9.72523E-02 - 6 -1.17590E-01 -3.03357E-01 -6 0 *********** CCCS-ser-glu - 1 -1.30009E-01 2.18036E-01 - 2 1.29245E-01 2.86502E-01 - 3 -9.11889E-02 -4.26156E-02 - 4 -1.88100E-02 7.31172E-02 - 5 -5.91435E-02 -1.66696E-02 - 6 -2.80203E-02 -1.41942E-01 -6 0 *********** CCCS-ser-asp - 1 -2.47345E-01 2.00869E-01 - 2 -1.61372E-01 3.33032E-01 - 3 -1.23519E-01 -8.38555E-03 - 4 -1.23644E-01 1.68634E-01 - 5 -1.94355E-02 -7.11329E-02 - 6 -1.08142E-01 -2.56694E-01 -6 0 *********** CCCS-ser-his - 1 -1.76492E-01 2.94431E-01 - 2 -1.61494E-01 2.67854E-01 - 3 -1.87059E-01 5.16473E-02 - 4 -5.30497E-02 1.06951E-01 - 5 -1.20051E-01 -3.62362E-02 - 6 -5.13175E-02 -1.17525E-01 -6 0 *********** CCCS-ser-arg - 1 -1.09439E-01 1.45623E-01 - 2 1.86111E-01 1.04780E-01 - 3 -8.84665E-02 -9.85560E-02 - 4 -3.40626E-02 6.04373E-02 - 5 -3.74758E-02 -4.22340E-02 - 6 -3.85764E-02 -1.34467E-01 -6 0 *********** CCCS-ser-lys - 1 -1.24755E-01 1.51129E-01 - 2 2.25444E-01 6.38137E-02 - 3 -1.11822E-01 -7.39267E-02 - 4 1.80943E-02 3.58601E-02 - 5 -9.00375E-02 -2.91304E-02 - 6 -7.55953E-03 -8.05218E-02 -6 0 *********** CCCS-ser-pro - 1 1.23702E-01 -4.50490E-01 - 2 -4.02980E-01 -2.53802E-02 - 3 -1.16646E-01 -3.27125E-01 - 4 2.09094E-02 3.66850E-01 - 5 2.13675E-01 -1.35415E-01 - 6 -2.40190E-01 -5.90493E-01 -6 0 *********** CCCS-gln-cys - 1 -9.11312E-01 4.86885E-01 - 2 -1.46991E-01 3.27481E-01 - 3 -1.98803E-01 -5.36682E-02 - 4 -8.46335E-02 5.74431E-02 - 5 -1.06336E-01 -3.30588E-02 - 6 -3.59060E-02 -1.25129E-01 -6 0 *********** CCCS-gln-met - 1 -5.83890E-01 5.57960E-01 - 2 1.54372E-01 1.07370E-01 - 3 -9.64036E-02 1.08135E-02 - 4 -8.64409E-03 9.44125E-02 - 5 -1.31562E-01 -1.63110E-02 - 6 -6.61752E-03 -1.32402E-02 -6 0 *********** CCCS-gln-phe - 1 -5.10151E-01 7.11157E-01 - 2 9.52633E-02 2.44852E-02 - 3 -3.42555E-02 -9.90817E-02 - 4 -2.15379E-02 8.59399E-02 - 5 -5.93982E-02 -3.53258E-02 - 6 -2.67572E-02 -2.43571E-02 -6 0 *********** CCCS-gln-ile - 1 -6.26222E-01 7.06991E-01 - 2 1.88476E-01 5.54091E-02 - 3 -1.01818E-01 8.27453E-02 - 4 1.62938E-02 1.11930E-01 - 5 -1.77627E-01 -1.19435E-02 - 6 1.40951E-02 4.82151E-02 -6 0 *********** CCCS-gln-leu - 1 -4.72781E-01 5.98271E-01 - 2 3.29982E-01 3.21820E-03 - 3 8.55752E-02 -1.49748E-02 - 4 -3.65208E-02 1.10640E-01 - 5 2.90995E-02 -4.52029E-02 - 6 -2.63046E-02 -2.09016E-02 -6 0 *********** CCCS-gln-val - 1 -5.71526E-01 6.71004E-01 - 2 2.05800E-01 -2.14564E-03 - 3 -5.13530E-02 6.69360E-02 - 4 -3.45057E-02 1.12505E-01 - 5 -1.11706E-01 -2.25606E-02 - 6 -1.18741E-02 4.71185E-02 -6 0 *********** CCCS-gln-trp - 1 -4.72439E-01 6.75729E-01 - 2 8.52127E-02 9.84391E-02 - 3 -6.43783E-02 -7.28928E-02 - 4 -2.35855E-02 8.75507E-02 - 5 -6.96126E-02 -2.92815E-02 - 6 -2.66099E-02 -4.08272E-02 -6 0 *********** CCCS-gln-tyr - 1 -4.86038E-01 6.86094E-01 - 2 5.71755E-02 5.68739E-02 - 3 -8.13157E-03 -1.36463E-01 - 4 -6.98789E-02 1.09435E-01 - 5 -4.18579E-03 -4.95531E-02 - 6 -5.90516E-02 -9.01847E-02 -6 0 *********** CCCS-gln-ala - 1 -6.95425E-01 2.17216E-01 - 2 2.84597E-01 4.17930E-01 - 3 -7.23778E-02 4.76704E-02 - 4 -1.68734E-01 1.85224E-01 - 5 1.82523E-02 -2.31172E-02 - 6 -1.28547E-01 -2.21400E-01 -6 0 *********** CCCS-gln-gly +4 0 *********** CCCS-ser-thr + 1 -9.04091E-01 -1.14038E-01 + 2 -5.51718E-01 -1.18229E-01 + 3 1.98503E-01 -1.00926E-01 + 4 -5.00525E-03 2.62573E-02 +4 0 *********** CCCS-ser-ser + 1 -1.21903E+00 -1.13590E+00 + 2 1.10102E-01 -4.44413E-01 + 3 8.51782E-02 -3.48694E-02 + 4 -1.04601E-01 1.08914E-02 +4 0 *********** CCCS-ser-gln + 1 -9.00164E-01 -1.94782E-01 + 2 -2.32413E-01 -1.81809E-01 + 3 3.42637E-03 -1.34012E-01 + 4 -1.13839E-02 8.78613E-02 +4 0 *********** CCCS-ser-asn + 1 -1.00506E+00 -7.20429E-01 + 2 1.84999E-01 -3.76506E-01 + 3 2.75927E-02 -1.52767E-02 + 4 -3.90060E-02 7.92171E-02 +4 0 *********** CCCS-ser-glu + 1 -1.01415E+00 -1.64873E-01 + 2 -3.38425E-01 -8.18384E-02 + 3 2.91754E-02 -1.74557E-01 + 4 2.24211E-02 6.18333E-02 +4 0 *********** CCCS-ser-asp + 1 -1.10875E+00 -8.78415E-01 + 2 1.03249E-01 -4.25272E-01 + 3 1.91494E-02 6.71157E-02 + 4 -1.74906E-02 6.09993E-02 +4 0 *********** CCCS-ser-his + 1 -1.05074E+00 -6.95434E-01 + 2 2.12439E-01 -1.69617E-01 + 3 2.07914E-01 -5.80538E-02 + 4 -2.43340E-02 -1.00341E-02 +4 0 *********** CCCS-ser-arg + 1 -7.23069E-01 4.20717E-02 + 2 -3.65552E-01 2.58250E-01 + 3 4.00962E-02 -1.34337E-01 + 4 -1.39705E-02 -6.73942E-03 +4 0 *********** CCCS-ser-lys + 1 -6.17249E-01 1.39288E-01 + 2 -5.23413E-01 2.16254E-01 + 3 1.24271E-01 -8.68823E-02 + 4 1.69791E-02 -1.07765E-02 +4 0 *********** CCCS-ser-pro + 1 -1.80852E+00 -1.13946E+00 + 2 -2.23424E-01 -3.04544E-01 + 3 -2.06562E-02 -2.72521E-01 + 4 -1.05566E-01 1.34185E-01 +4 0 *********** CCCS-gln-cys + 1 -8.92424E-01 -5.07387E-01 + 2 -2.42104E-02 -4.24023E-02 + 3 1.02088E-01 -1.39458E-01 + 4 -9.38427E-03 5.45754E-02 +4 0 *********** CCCS-gln-met + 1 -6.52447E-01 -1.51895E-02 + 2 -1.90492E-01 6.94244E-02 + 3 3.21838E-02 -7.49475E-02 + 4 -2.23481E-03 3.86823E-02 +4 0 *********** CCCS-gln-phe + 1 -7.26817E-01 3.40560E-02 + 2 -7.70293E-02 2.09886E-01 + 3 -9.15611E-02 -3.53401E-02 + 4 5.22865E-02 4.07427E-02 +4 0 *********** CCCS-gln-ile + 1 -8.16693E-01 -5.89724E-02 + 2 -2.43021E-01 7.80091E-02 + 3 2.10517E-02 -1.25236E-01 + 4 -3.01370E-02 3.17542E-02 +4 0 *********** CCCS-gln-leu + 1 -5.65181E-01 1.91999E-01 + 2 -3.29198E-01 2.16747E-01 + 3 2.92818E-03 -4.08838E-02 + 4 -2.38458E-02 5.62057E-02 +4 0 *********** CCCS-gln-val + 1 -7.29652E-01 -3.69959E-03 + 2 -2.89669E-01 1.14813E-01 + 3 3.10314E-02 -1.01801E-01 + 4 -2.27825E-02 4.27327E-02 +4 0 *********** CCCS-gln-trp + 1 -7.66079E-01 5.39907E-02 + 2 -9.03988E-02 1.34352E-01 + 3 -6.45456E-02 -5.61522E-02 + 4 4.25952E-02 3.57759E-02 +4 0 *********** CCCS-gln-tyr + 1 -7.16548E-01 3.52292E-02 + 2 -6.46610E-02 1.99411E-01 + 3 -9.15575E-02 -3.54834E-02 + 4 5.79160E-02 4.34072E-02 +4 0 *********** CCCS-gln-ala + 1 -4.87342E-01 -3.86897E-02 + 2 -3.86278E-01 -1.76526E-01 + 3 5.77582E-02 -1.40930E-02 + 4 -3.92891E-02 -5.27642E-02 +4 0 *********** CCCS-gln-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-gln-thr - 1 -8.50426E-01 4.89491E-01 - 2 3.99478E-01 2.09026E-01 - 3 -1.41284E-01 1.10074E-01 - 4 -3.46067E-02 1.07820E-01 - 5 -1.58159E-01 1.26326E-02 - 6 -2.36300E-02 1.51098E-03 -6 0 *********** CCCS-gln-ser - 1 -1.17660E+00 4.15931E-01 - 2 -3.09073E-01 7.38224E-01 - 3 -2.33517E-01 -1.31343E-01 - 4 -1.66299E-01 1.19421E-02 - 5 -2.90927E-02 -5.55764E-02 - 6 -5.19929E-02 -3.03291E-01 -6 0 *********** CCCS-gln-gln - 1 -6.65168E-01 5.29683E-01 - 2 1.33416E-02 3.02582E-01 - 3 -1.66643E-01 -1.01792E-02 - 4 -1.88124E-02 7.46125E-02 - 5 -1.51702E-01 -5.00831E-03 - 6 -1.36721E-02 -7.48026E-02 -6 0 *********** CCCS-gln-asn - 1 -9.21672E-01 2.24533E-01 - 2 -3.68596E-01 3.07480E-01 - 3 -2.19442E-01 -1.34108E-01 - 4 -7.48838E-02 3.57739E-02 - 5 -6.55911E-02 -3.98105E-02 - 6 -4.46918E-02 -1.89147E-01 -6 0 *********** CCCS-gln-glu - 1 -6.71126E-01 6.53436E-01 - 2 7.06504E-02 3.01008E-01 - 3 -1.52336E-01 2.65357E-02 - 4 -2.46344E-02 9.46027E-02 - 5 -1.41873E-01 -2.62087E-03 - 6 -1.84508E-02 -4.30433E-02 -6 0 *********** CCCS-gln-asp - 1 -1.07041E+00 -8.04267E-02 - 2 -2.16234E-01 4.79218E-01 - 3 -1.80989E-01 -9.83985E-03 - 4 -1.04428E-01 2.70860E-02 - 5 -1.09274E-01 -3.65505E-02 - 6 -3.50950E-02 -2.36589E-01 -6 0 *********** CCCS-gln-his - 1 -8.73104E-01 5.15609E-01 - 2 -3.54744E-01 2.29926E-01 - 3 -2.83231E-01 -8.62836E-02 - 4 -2.19414E-02 3.58189E-02 - 5 -1.13149E-01 -2.96843E-02 - 6 -2.63492E-02 -8.21583E-02 -6 0 *********** CCCS-gln-arg - 1 -4.39318E-01 5.47481E-01 - 2 1.54876E-01 8.03944E-02 - 3 3.33358E-03 -4.84185E-02 - 4 -5.17340E-02 1.13528E-01 - 5 -3.25373E-02 -4.28430E-02 - 6 -3.52592E-02 -7.06679E-02 -6 0 *********** CCCS-gln-lys - 1 -4.73087E-01 5.33347E-01 - 2 2.48300E-01 3.16521E-02 - 3 -2.28692E-02 4.71487E-04 - 4 2.11293E-03 8.64580E-02 - 5 -7.88371E-02 -2.82020E-02 - 6 -1.78632E-03 -4.88562E-03 -6 0 *********** CCCS-gln-pro - 1 1.45069E+00 2.94471E-01 - 2 -7.56812E-01 -4.03113E-01 - 3 -8.17387E-01 -7.63617E-01 - 4 -3.99971E-01 3.80166E-01 - 5 2.98555E-01 1.23289E-01 - 6 -7.36956E-02 -3.46063E-01 -6 0 *********** CCCS-asn-cys - 1 -9.81243E-01 7.38947E-01 - 2 -1.27216E-01 2.64776E-01 - 3 -1.89802E-01 -2.42134E-02 - 4 -6.40229E-02 8.29857E-02 - 5 -1.58300E-01 -2.72951E-02 - 6 -1.91836E-02 -6.96382E-02 -6 0 *********** CCCS-asn-met - 1 -5.28844E-01 6.71403E-01 - 2 1.13849E-01 6.62739E-02 - 3 -6.58071E-02 -2.43809E-02 - 4 9.86111E-03 1.07713E-01 - 5 -1.34817E-01 -2.10671E-02 - 6 1.44374E-03 -6.33229E-03 -6 0 *********** CCCS-asn-phe - 1 -4.09384E-01 8.49907E-01 - 2 8.47627E-04 1.23925E-02 - 3 -3.57423E-02 -1.65132E-01 - 4 -1.03322E-02 8.46689E-02 - 5 -5.54326E-02 -2.93923E-02 - 6 -3.75781E-02 -3.35103E-02 -6 0 *********** CCCS-asn-ile - 1 -5.64930E-01 8.72982E-01 - 2 9.55892E-02 -1.75407E-02 - 3 -9.29467E-03 2.53323E-02 - 4 3.21160E-02 1.61331E-01 - 5 -1.92475E-01 -4.48645E-02 - 6 4.18638E-02 1.77003E-02 -6 0 *********** CCCS-asn-leu - 1 -3.78356E-01 6.97780E-01 - 2 2.66114E-01 -7.37090E-02 - 3 1.27426E-01 -7.85588E-02 - 4 -1.59465E-02 1.21971E-01 - 5 1.23339E-02 -6.63152E-02 - 6 -7.42130E-03 -4.14076E-02 -6 0 *********** CCCS-asn-val - 1 -5.04308E-01 8.10321E-01 - 2 1.18691E-01 -7.66508E-02 - 3 2.96895E-02 1.85849E-02 - 4 -2.11599E-02 1.57982E-01 - 5 -1.30426E-01 -5.59587E-02 - 6 1.61186E-02 1.32968E-02 -6 0 *********** CCCS-asn-trp - 1 -3.82884E-01 8.01736E-01 - 2 2.56529E-02 8.67306E-02 - 3 -7.40116E-02 -1.16420E-01 - 4 -3.60492E-04 8.04250E-02 - 5 -7.83570E-02 -2.24886E-02 - 6 -2.59654E-02 -2.75688E-02 -6 0 *********** CCCS-asn-tyr - 1 -3.88971E-01 8.18540E-01 - 2 -3.06476E-02 5.30580E-02 - 3 -1.58166E-02 -2.02065E-01 - 4 -5.97860E-02 1.08157E-01 - 5 2.45092E-03 -4.32023E-02 - 6 -7.22697E-02 -9.84011E-02 -6 0 *********** CCCS-asn-ala - 1 -6.90939E-01 3.08987E-01 - 2 3.07003E-01 3.25144E-01 - 3 -3.00035E-03 4.85177E-02 - 4 -1.66492E-01 1.79254E-01 - 5 5.68450E-02 -2.69275E-02 - 6 -1.24516E-01 -1.76014E-01 -6 0 *********** CCCS-asn-gly +4 0 *********** CCCS-gln-thr + 1 -7.80760E-01 -6.13841E-02 + 2 -2.35612E-01 -1.24991E-02 + 3 2.49293E-02 -8.20607E-02 + 4 -3.06675E-02 6.90262E-03 +4 0 *********** CCCS-gln-ser + 1 -1.03788E+00 -8.88069E-01 + 2 5.34243E-02 5.10125E-02 + 3 1.50205E-01 -2.08371E-01 + 4 -3.01558E-02 2.63968E-02 +4 0 *********** CCCS-gln-gln + 1 -8.04285E-01 -1.29508E-01 + 2 -9.34017E-02 -6.37414E-02 + 3 -5.87788E-02 -9.53064E-02 + 4 1.00333E-03 3.02731E-02 +4 0 *********** CCCS-gln-asn + 1 -8.38358E-01 -6.14264E-01 + 2 8.17134E-02 -9.24163E-02 + 3 5.51736E-02 -1.03468E-01 + 4 2.68239E-02 5.56177E-02 +4 0 *********** CCCS-gln-glu + 1 -8.96027E-01 -8.93257E-02 + 2 -1.12126E-01 -9.88092E-03 + 3 -6.86206E-02 -1.06623E-01 + 4 1.56355E-03 1.49187E-02 +4 0 *********** CCCS-gln-asp + 1 -9.22333E-01 -7.13812E-01 + 2 5.02866E-02 -5.05264E-02 + 3 7.80833E-02 -1.05819E-01 + 4 2.92431E-02 4.29878E-02 +4 0 *********** CCCS-gln-his + 1 -8.45032E-01 -5.83060E-01 + 2 1.08484E-01 -2.73417E-02 + 3 1.30266E-01 -1.25573E-01 + 4 1.45373E-02 5.90930E-03 +4 0 *********** CCCS-gln-arg + 1 -6.20503E-01 1.20432E-01 + 2 -1.63002E-01 1.57146E-01 + 3 -2.74049E-02 -5.80091E-02 + 4 -8.73186E-03 2.35626E-02 +4 0 *********** CCCS-gln-lys + 1 -5.28575E-01 1.73025E-01 + 2 -2.56094E-01 1.51170E-01 + 3 3.46088E-02 -3.83785E-02 + 4 -5.83263E-03 2.90363E-02 +4 0 *********** CCCS-gln-pro + 1 -1.54478E+00 -7.03617E-01 + 2 1.77756E-01 2.22580E-01 + 3 -8.84134E-02 -4.66760E-01 + 4 -7.23375E-02 1.06350E-01 +4 0 *********** CCCS-asn-cys + 1 -9.82525E-01 -3.51632E-01 + 2 -2.52515E-01 -1.11964E-01 + 3 1.39576E-01 -1.96110E-01 + 4 -4.65103E-03 8.79464E-02 +4 0 *********** CCCS-asn-met + 1 -6.91677E-01 7.41541E-02 + 2 -2.56189E-01 2.36130E-01 + 3 1.10713E-02 -1.44067E-01 + 4 3.06039E-02 2.74767E-02 +4 0 *********** CCCS-asn-phe + 1 -8.00835E-01 1.00115E-01 + 2 -1.07459E-02 3.91741E-01 + 3 -1.24297E-01 -2.84366E-02 + 4 6.54387E-02 -3.93435E-03 +4 0 *********** CCCS-asn-ile + 1 -8.79446E-01 4.35312E-02 + 2 -3.90415E-01 3.37774E-01 + 3 -7.49679E-03 -2.43611E-01 + 4 6.60991E-03 3.25451E-02 +4 0 *********** CCCS-asn-leu + 1 -5.41915E-01 2.78822E-01 + 2 -3.53500E-01 5.72411E-01 + 3 -4.69218E-02 -8.76969E-02 + 4 -2.13995E-02 -1.69204E-03 +4 0 *********** CCCS-asn-val + 1 -7.84056E-01 7.67350E-02 + 2 -4.05088E-01 4.09834E-01 + 3 6.41454E-03 -2.09256E-01 + 4 1.00253E-02 1.59303E-02 +4 0 *********** CCCS-asn-trp + 1 -8.15609E-01 1.46881E-01 + 2 -8.28472E-02 2.99037E-01 + 3 -1.03392E-01 -7.04564E-02 + 4 6.42105E-02 -3.85424E-03 +4 0 *********** CCCS-asn-tyr + 1 -7.88025E-01 1.06272E-01 + 2 2.66433E-03 3.62107E-01 + 3 -1.27500E-01 -2.45225E-02 + 4 7.87480E-02 -3.57991E-03 +4 0 *********** CCCS-asn-ala + 1 -5.02302E-01 7.78595E-02 + 2 -6.89111E-01 -3.28269E-03 + 3 8.33343E-02 -1.01783E-01 + 4 4.50539E-03 -2.04876E-02 +4 0 *********** CCCS-asn-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-asn-thr - 1 -8.20768E-01 6.36954E-01 - 2 3.63215E-01 8.57219E-02 - 3 -4.68729E-02 9.70987E-02 - 4 -5.60658E-02 1.28204E-01 - 5 -1.17309E-01 -3.91918E-03 - 6 -2.61601E-02 3.27244E-02 -6 0 *********** CCCS-asn-ser - 1 -1.48082E+00 9.73863E-01 - 2 -2.39555E-01 5.47266E-01 - 3 -2.48177E-01 -6.78655E-02 - 4 -1.22407E-01 3.06881E-02 - 5 -1.14624E-01 -3.91831E-02 - 6 -2.09710E-02 -1.05869E-01 -6 0 *********** CCCS-asn-gln - 1 -6.38601E-01 6.72814E-01 - 2 1.27532E-02 2.90820E-01 - 3 -1.61997E-01 -3.36020E-02 - 4 3.71112E-03 8.47105E-02 - 5 -1.56262E-01 1.06251E-03 - 6 -1.20994E-02 -5.67135E-02 -6 0 *********** CCCS-asn-asn - 1 -1.03529E+00 4.09695E-01 - 2 -2.82458E-01 3.32931E-01 - 3 -2.72391E-01 -8.49418E-02 - 4 -6.30248E-02 3.01867E-02 - 5 -1.08756E-01 -4.42677E-02 - 6 -1.90216E-02 -1.43975E-01 -6 0 *********** CCCS-asn-glu - 1 -6.24444E-01 8.36389E-01 - 2 3.08403E-02 2.67311E-01 - 3 -1.18897E-01 -1.36358E-02 - 4 3.23561E-03 1.10909E-01 - 5 -1.41815E-01 -2.03370E-03 - 6 -1.20046E-02 -3.04993E-02 -6 0 *********** CCCS-asn-asp - 1 -1.31230E+00 6.08324E-02 - 2 -4.66516E-03 4.89280E-01 - 3 -2.31381E-01 2.65240E-02 - 4 -7.91981E-02 5.00199E-02 - 5 -1.61024E-01 -1.30875E-02 - 6 -2.50555E-02 -1.88560E-01 -6 0 *********** CCCS-asn-his - 1 -9.47521E-01 8.00586E-01 - 2 -3.84671E-01 2.07295E-01 - 3 -2.53791E-01 -5.33085E-02 - 4 -3.84714E-02 5.82850E-02 - 5 -1.28432E-01 -4.38477E-02 - 6 -2.18627E-02 -3.71136E-02 -6 0 *********** CCCS-asn-arg - 1 -3.62848E-01 6.33833E-01 - 2 1.08980E-01 4.83759E-02 - 3 2.27920E-02 -9.80776E-02 - 4 -3.78147E-02 1.19442E-01 - 5 -3.38356E-02 -4.62190E-02 - 6 -3.48041E-02 -8.54747E-02 -6 0 *********** CCCS-asn-lys - 1 -3.99732E-01 6.17116E-01 - 2 2.02924E-01 -1.94415E-02 - 3 6.02302E-03 -4.65917E-02 - 4 1.73784E-02 9.51469E-02 - 5 -8.75523E-02 -4.03373E-02 - 6 8.76732E-03 -1.66787E-02 -6 0 *********** CCCS-asn-pro - 1 2.80167E+00 4.81081E-01 - 2 -2.07001E-01 4.08283E-01 - 3 -9.00332E-01 -5.09962E-02 - 4 -6.53642E-01 6.46736E-01 - 5 1.64194E-01 4.80608E-02 - 6 -1.25901E-01 -4.74117E-01 -6 0 *********** CCCS-glu-cys - 1 -6.44744E-01 1.94963E-01 - 2 -1.23400E-01 4.72754E-01 - 3 -1.80354E-01 -6.53012E-02 - 4 -1.39261E-01 9.03505E-02 - 5 -4.92369E-02 -4.94551E-02 - 6 -7.20235E-02 -2.70591E-01 -6 0 *********** CCCS-glu-met - 1 -5.11248E-01 3.59750E-01 - 2 2.15710E-01 1.46131E-01 - 3 -1.10520E-01 8.35251E-03 - 4 -4.87025E-03 7.79767E-02 - 5 -1.08686E-01 -1.06252E-02 - 6 -1.36649E-02 -4.54532E-02 -6 0 *********** CCCS-glu-phe - 1 -4.70125E-01 4.63112E-01 - 2 2.17518E-01 3.42238E-02 - 3 -6.31706E-02 -5.49241E-02 - 4 -1.55684E-02 6.04560E-02 - 5 -6.59428E-02 -3.24503E-02 - 6 -1.88665E-02 -2.84531E-02 -6 0 *********** CCCS-glu-ile - 1 -5.52165E-01 4.40316E-01 - 2 2.86501E-01 1.19971E-01 - 3 -1.57400E-01 7.00972E-02 - 4 5.58583E-02 7.03934E-02 - 5 -1.59460E-01 5.39092E-03 - 6 1.42226E-02 3.27814E-02 -6 0 *********** CCCS-glu-leu - 1 -4.63638E-01 4.18084E-01 - 2 3.98640E-01 5.96325E-03 - 3 5.68312E-02 -1.85701E-02 - 4 -2.67309E-02 8.01931E-02 - 5 4.54554E-02 -3.67789E-02 - 6 -3.30695E-02 -2.59191E-02 -6 0 *********** CCCS-glu-val - 1 -5.10509E-01 4.37881E-01 - 2 2.83195E-01 4.98836E-02 - 3 -1.01193E-01 4.27127E-02 - 4 9.21017E-03 7.68823E-02 - 5 -9.97160E-02 -6.91023E-03 - 6 -9.61703E-03 1.81664E-02 -6 0 *********** CCCS-glu-trp - 1 -4.41061E-01 4.37295E-01 - 2 1.95095E-01 1.00936E-01 - 3 -7.60768E-02 -3.90511E-02 - 4 -2.35785E-02 7.06695E-02 - 5 -6.54462E-02 -2.81214E-02 - 6 -2.40580E-02 -4.58926E-02 -6 0 *********** CCCS-glu-tyr - 1 -4.45689E-01 4.45616E-01 - 2 1.77315E-01 5.85893E-02 - 3 -3.58001E-02 -8.51341E-02 - 4 -6.16139E-02 8.15937E-02 - 5 -1.81915E-02 -4.55243E-02 - 6 -4.70711E-02 -8.39008E-02 -6 0 *********** CCCS-glu-ala - 1 -6.18616E-01 1.05845E-01 - 2 2.99093E-01 4.46810E-01 - 3 -7.80112E-02 1.64218E-02 - 4 -1.36393E-01 1.82471E-01 - 5 7.08592E-03 -2.56853E-02 - 6 -1.11483E-01 -2.70616E-01 -6 0 *********** CCCS-glu-gly +4 0 *********** CCCS-asn-thr + 1 -8.11013E-01 6.59891E-02 + 2 -4.26966E-01 1.74948E-01 + 3 1.65546E-02 -1.73767E-01 + 4 1.62799E-02 1.83886E-02 +4 0 *********** CCCS-asn-ser + 1 -1.06150E+00 -7.20223E-01 + 2 -2.64205E-01 -2.70668E-01 + 3 1.82935E-01 -1.36872E-01 + 4 -8.21001E-02 2.23903E-02 +4 0 *********** CCCS-asn-gln + 1 -8.31456E-01 6.94561E-03 + 2 -2.57390E-01 -6.59889E-04 + 3 -9.34647E-02 -1.03075E-01 + 4 5.54687E-02 4.35942E-02 +4 0 *********** CCCS-asn-asn + 1 -9.21745E-01 -4.50877E-01 + 2 -1.26524E-01 -3.04363E-01 + 3 8.91806E-02 -6.87808E-02 + 4 3.45027E-03 4.84865E-02 +4 0 *********** CCCS-asn-glu + 1 -9.20190E-01 5.35560E-02 + 2 -2.79315E-01 1.17997E-01 + 3 -1.06749E-01 -1.38302E-01 + 4 4.73823E-02 2.11619E-02 +4 0 *********** CCCS-asn-asp + 1 -1.00292E+00 -5.61433E-01 + 2 -2.15450E-01 -2.73663E-01 + 3 1.43746E-01 -4.62991E-02 + 4 -2.84376E-03 2.89608E-02 +4 0 *********** CCCS-asn-his + 1 -9.46800E-01 -4.06137E-01 + 2 -2.58896E-02 -2.06499E-01 + 3 1.62179E-01 -1.74252E-01 + 4 -5.68963E-02 -5.58782E-03 +4 0 *********** CCCS-asn-arg + 1 -6.34581E-01 2.06273E-01 + 2 -1.47943E-01 3.52432E-01 + 3 -7.07501E-02 -8.73140E-02 + 4 -7.27691E-03 1.39072E-02 +4 0 *********** CCCS-asn-lys + 1 -5.18691E-01 2.52763E-01 + 2 -2.70015E-01 3.87332E-01 + 3 1.24213E-02 -9.85008E-02 + 4 -1.38280E-04 -9.05424E-04 +4 0 *********** CCCS-asn-pro + 1 -1.35260E+00 -5.40866E-01 + 2 -4.23502E-01 7.57498E-02 + 3 -9.66377E-03 -3.95838E-01 + 4 -1.07416E-01 1.33385E-01 +4 0 *********** CCCS-glu-cys + 1 -9.26658E-01 -5.25130E-01 + 2 -1.46141E-02 -8.43380E-02 + 3 1.18348E-01 -1.11715E-01 + 4 -2.52483E-02 5.22072E-02 +4 0 *********** CCCS-glu-met + 1 -6.70146E-01 -2.45277E-02 + 2 -2.20947E-01 5.40152E-02 + 3 5.24231E-02 -7.59906E-02 + 4 -3.45329E-03 4.10627E-02 +4 0 *********** CCCS-glu-phe + 1 -7.46132E-01 1.54575E-02 + 2 -1.12917E-01 2.21803E-01 + 3 -8.16859E-02 -5.39614E-02 + 4 5.01778E-02 4.34568E-02 +4 0 *********** CCCS-glu-ile + 1 -8.39765E-01 -6.34876E-02 + 2 -2.92138E-01 4.98946E-02 + 3 5.66111E-02 -1.30373E-01 + 4 -2.67769E-02 3.74880E-02 +4 0 *********** CCCS-glu-leu + 1 -5.78575E-01 2.02103E-01 + 2 -3.98231E-01 2.12278E-01 + 3 1.49364E-02 -5.94025E-02 + 4 -1.26158E-02 4.46635E-02 +4 0 *********** CCCS-glu-val + 1 -7.49311E-01 -7.45102E-03 + 2 -3.44907E-01 9.25320E-02 + 3 6.20556E-02 -1.08748E-01 + 4 -1.58245E-02 4.46948E-02 +4 0 *********** CCCS-glu-trp + 1 -7.88016E-01 4.08201E-02 + 2 -1.22548E-01 1.35274E-01 + 3 -5.01657E-02 -7.13558E-02 + 4 4.18897E-02 4.10282E-02 +4 0 *********** CCCS-glu-tyr + 1 -7.36009E-01 1.70572E-02 + 2 -9.74425E-02 2.10864E-01 + 3 -8.25035E-02 -5.34527E-02 + 4 5.51966E-02 4.71361E-02 +4 0 *********** CCCS-glu-ala + 1 -5.03992E-01 -2.97856E-02 + 2 -4.18076E-01 -2.36919E-01 + 3 7.80568E-02 -7.41743E-03 + 4 -3.12610E-02 -3.56243E-02 +4 0 *********** CCCS-glu-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-glu-thr - 1 -7.21241E-01 2.93041E-01 - 2 4.22480E-01 2.75123E-01 - 3 -1.58471E-01 6.54361E-02 - 4 1.20432E-02 1.04930E-01 - 5 -1.74487E-01 1.65512E-02 - 6 -6.12906E-03 -6.50591E-02 -6 0 *********** CCCS-glu-ser - 1 -7.96094E-01 2.61733E-02 - 2 -2.55872E-01 8.87296E-01 - 3 -1.97595E-01 -1.07366E-01 - 4 -2.41049E-01 9.81757E-02 - 5 3.03423E-02 -1.01531E-01 - 6 -1.05699E-01 -5.02121E-01 -6 0 *********** CCCS-glu-gln - 1 -5.50017E-01 2.96221E-01 - 2 8.62141E-02 3.54391E-01 - 3 -1.59793E-01 1.20104E-02 - 4 -4.13417E-02 7.45607E-02 - 5 -1.25927E-01 -6.95700E-03 - 6 -2.55146E-02 -1.17098E-01 -6 0 *********** CCCS-glu-asn - 1 -6.09527E-01 5.05370E-02 - 2 -3.94989E-01 4.05200E-01 - 3 -2.23811E-01 -1.29032E-01 - 4 -1.18679E-01 6.37159E-02 - 5 -1.07685E-02 -7.52060E-02 - 6 -7.51705E-02 -3.02381E-01 -6 0 *********** CCCS-glu-glu - 1 -5.70372E-01 3.61149E-01 - 2 1.78779E-01 3.57460E-01 - 3 -1.59046E-01 4.52333E-02 - 4 -2.83182E-02 8.62852E-02 - 5 -1.19881E-01 6.03565E-04 - 6 -2.52658E-02 -9.67984E-02 -6 0 *********** CCCS-glu-asp - 1 -6.78440E-01 -1.23587E-01 - 2 -3.18349E-01 4.98469E-01 - 3 -1.81267E-01 -2.37933E-04 - 4 -1.07773E-01 4.92910E-02 - 5 -8.05626E-02 -5.58527E-02 - 6 -5.97200E-02 -2.69735E-01 -6 0 *********** CCCS-glu-his - 1 -5.61071E-01 2.29906E-01 - 2 -3.20855E-01 3.49371E-01 - 3 -3.09949E-01 -3.10144E-02 - 4 -3.18311E-02 1.79957E-02 - 5 -1.28616E-01 -3.38856E-02 - 6 -1.55391E-02 -1.38973E-01 -6 0 *********** CCCS-glu-arg - 1 -4.17167E-01 3.73858E-01 - 2 2.26484E-01 8.44185E-02 - 3 -1.76010E-02 -3.85900E-02 - 4 -4.34399E-02 8.99905E-02 - 5 -2.37963E-02 -3.70675E-02 - 6 -3.63097E-02 -7.94303E-02 -6 0 *********** CCCS-glu-lys - 1 -4.47727E-01 3.74205E-01 - 2 3.01625E-01 3.89187E-02 - 3 -3.71745E-02 -3.56318E-03 - 4 5.61010E-03 6.64647E-02 - 5 -6.05905E-02 -2.38101E-02 - 6 -7.99529E-03 -2.17338E-02 -6 0 *********** CCCS-glu-pro - 1 7.79796E-01 2.98627E-01 - 2 -9.38815E-01 -3.78320E-01 - 3 -6.13159E-01 -7.45476E-01 - 4 -2.01332E-01 3.83505E-01 - 5 2.53644E-01 1.08493E-01 - 6 -1.68969E-01 -3.72029E-01 -6 0 *********** CCCS-asp-cys - 1 -9.97031E-01 6.99023E-01 - 2 -1.26321E-01 2.57632E-01 - 3 -1.91182E-01 -2.36356E-02 - 4 -6.62200E-02 7.61185E-02 - 5 -1.53450E-01 -2.99479E-02 - 6 -1.83912E-02 -6.66655E-02 -6 0 *********** CCCS-asp-met - 1 -5.49775E-01 6.55826E-01 - 2 1.18803E-01 7.13744E-02 - 3 -6.92404E-02 -1.54224E-02 - 4 4.08586E-03 1.07368E-01 - 5 -1.36154E-01 -2.14907E-02 - 6 5.70187E-04 -1.86158E-02 -6 0 *********** CCCS-asp-phe - 1 -4.40009E-01 8.34433E-01 - 2 1.22408E-02 1.22408E-02 - 3 -3.01591E-02 -1.55765E-01 - 4 -1.03417E-02 8.83168E-02 - 5 -5.70103E-02 -3.00169E-02 - 6 -3.52175E-02 -2.88786E-02 -6 0 *********** CCCS-asp-ile - 1 -5.90845E-01 8.52911E-01 - 2 1.08821E-01 -1.12148E-02 - 3 -2.10850E-02 4.10654E-02 - 4 2.23100E-02 1.57328E-01 - 5 -1.92537E-01 -4.25249E-02 - 6 3.74685E-02 2.14973E-02 -6 0 *********** CCCS-asp-leu - 1 -4.04890E-01 6.84546E-01 - 2 2.76599E-01 -5.59060E-02 - 3 1.21962E-01 -6.29690E-02 - 4 -2.15471E-02 1.22683E-01 - 5 1.51119E-02 -6.30277E-02 - 6 -1.02194E-02 -3.84813E-02 -6 0 *********** CCCS-asp-val - 1 -5.28959E-01 7.91975E-01 - 2 1.34050E-01 -6.57810E-02 - 3 1.70532E-02 3.28594E-02 - 4 -2.96533E-02 1.52338E-01 - 5 -1.28133E-01 -5.16307E-02 - 6 1.04984E-02 1.72839E-02 -6 0 *********** CCCS-asp-trp - 1 -4.09982E-01 7.87692E-01 - 2 2.98843E-02 8.73770E-02 - 3 -6.82174E-02 -1.11088E-01 - 4 -3.77378E-03 8.44168E-02 - 5 -7.68584E-02 -2.35420E-02 - 6 -2.61672E-02 -2.81123E-02 -6 0 *********** CCCS-asp-tyr - 1 -4.18556E-01 8.03896E-01 - 2 -2.05075E-02 5.15386E-02 - 3 -9.20229E-03 -1.93185E-01 - 4 -5.94545E-02 1.11660E-01 - 5 5.98079E-04 -4.38009E-02 - 6 -6.96195E-02 -8.90867E-02 -6 0 *********** CCCS-asp-ala - 1 -6.98016E-01 2.92305E-01 - 2 3.01054E-01 3.44519E-01 - 3 -2.03807E-02 5.42119E-02 - 4 -1.69511E-01 1.79480E-01 - 5 4.78578E-02 -2.45370E-02 - 6 -1.27324E-01 -1.79644E-01 -6 0 *********** CCCS-asp-gly +4 0 *********** CCCS-glu-thr + 1 -8.04543E-01 -6.20769E-02 + 2 -2.72922E-01 -5.06136E-02 + 3 5.50426E-02 -8.02036E-02 + 4 -2.90912E-02 1.44716E-02 +4 0 *********** CCCS-glu-ser + 1 -1.10702E+00 -9.22384E-01 + 2 1.12736E-01 8.19736E-03 + 3 1.30474E-01 -1.88277E-01 + 4 -3.04892E-02 2.35917E-02 +4 0 *********** CCCS-glu-gln + 1 -8.28918E-01 -1.37209E-01 + 2 -1.06707E-01 -9.58291E-02 + 3 -4.04594E-02 -9.53937E-02 + 4 -3.91334E-03 3.89483E-02 +4 0 *********** CCCS-glu-asn + 1 -8.85321E-01 -6.34665E-01 + 2 1.27028E-01 -1.28080E-01 + 3 4.17177E-02 -8.32055E-02 + 4 2.28902E-02 5.16544E-02 +4 0 *********** CCCS-glu-glu + 1 -9.23757E-01 -9.51260E-02 + 2 -1.38889E-01 -4.10626E-02 + 3 -4.33032E-02 -1.12057E-01 + 4 7.27614E-04 2.53686E-02 +4 0 *********** CCCS-glu-asp + 1 -9.77706E-01 -7.38687E-01 + 2 9.78649E-02 -9.31284E-02 + 3 5.92724E-02 -7.92006E-02 + 4 3.02832E-02 3.85875E-02 +4 0 *********** CCCS-glu-his + 1 -8.93583E-01 -6.06150E-01 + 2 1.48877E-01 -4.86929E-02 + 3 1.28527E-01 -1.05344E-01 + 4 1.04248E-02 -9.87261E-05 +4 0 *********** CCCS-glu-arg + 1 -6.37452E-01 1.14969E-01 + 2 -2.00239E-01 1.56626E-01 + 3 -1.47293E-02 -7.20167E-02 + 4 -6.09780E-03 2.15053E-02 +4 0 *********** CCCS-glu-lys + 1 -5.43918E-01 1.75298E-01 + 2 -3.01529E-01 1.44322E-01 + 3 4.75835E-02 -4.73502E-02 + 4 -4.03201E-04 2.48047E-02 +4 0 *********** CCCS-glu-pro + 1 -1.67644E+00 -7.35341E-01 + 2 2.37419E-01 1.70243E-01 + 3 -1.04694E-01 -4.62205E-01 + 4 -6.66424E-02 1.21892E-01 +4 0 *********** CCCS-asp-cys + 1 -1.03238E+00 -2.69353E-01 + 2 -1.16102E-01 -1.92723E-01 + 3 2.01706E-01 -1.68112E-01 + 4 -5.06421E-02 1.21374E-01 +4 0 *********** CCCS-asp-met + 1 -6.63656E-01 1.16359E-01 + 2 -2.65698E-01 1.09534E-01 + 3 2.43880E-02 -1.33974E-01 + 4 3.02189E-02 4.72081E-02 +4 0 *********** CCCS-asp-phe + 1 -7.28477E-01 1.52816E-01 + 2 -8.33367E-02 2.72364E-01 + 3 -1.44641E-01 -3.77114E-02 + 4 8.48424E-02 1.22855E-02 +4 0 *********** CCCS-asp-ile + 1 -8.27894E-01 1.62544E-01 + 2 -3.95099E-01 1.22719E-01 + 3 5.87906E-03 -2.42851E-01 + 4 3.67157E-02 5.84739E-02 +4 0 *********** CCCS-asp-leu + 1 -4.99550E-01 3.71081E-01 + 2 -4.24432E-01 3.79671E-01 + 3 -7.57202E-02 -9.18426E-02 + 4 -2.69963E-03 1.11169E-02 +4 0 *********** CCCS-asp-val + 1 -7.27116E-01 1.90071E-01 + 2 -4.23302E-01 1.91954E-01 + 3 4.45001E-03 -2.05201E-01 + 4 3.69698E-02 4.86853E-02 +4 0 *********** CCCS-asp-trp + 1 -7.63719E-01 1.93795E-01 + 2 -1.35580E-01 1.80915E-01 + 3 -1.04279E-01 -8.15742E-02 + 4 8.03391E-02 1.55771E-02 +4 0 *********** CCCS-asp-tyr + 1 -7.21039E-01 1.50123E-01 + 2 -6.83138E-02 2.55494E-01 + 3 -1.41767E-01 -3.74128E-02 + 4 9.22455E-02 1.67042E-02 +4 0 *********** CCCS-asp-ala + 1 -5.09884E-01 1.39071E-01 + 2 -5.82229E-01 -1.54482E-01 + 3 9.77774E-02 -1.06883E-01 + 4 -2.92733E-03 -2.38612E-02 +4 0 *********** CCCS-asp-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-asp-thr - 1 -8.38573E-01 6.13571E-01 - 2 3.69770E-01 1.07496E-01 - 3 -6.45620E-02 1.08295E-01 - 4 -5.86976E-02 1.21760E-01 - 5 -1.23664E-01 8.22144E-04 - 6 -2.83985E-02 5.10016E-02 -6 0 *********** CCCS-asp-ser - 1 -1.48959E+00 8.64154E-01 - 2 -2.15943E-01 5.36815E-01 - 3 -2.46468E-01 -5.46087E-02 - 4 -1.22284E-01 2.46075E-02 - 5 -1.13558E-01 -3.72872E-02 - 6 -2.09380E-02 -1.19012E-01 -6 0 *********** CCCS-asp-gln - 1 -6.56019E-01 6.52627E-01 - 2 5.79576E-03 2.86406E-01 - 3 -1.59419E-01 -3.00292E-02 - 4 -1.00441E-04 8.48135E-02 - 5 -1.57816E-01 -4.13425E-04 - 6 -1.16900E-02 -6.65338E-02 -6 0 *********** CCCS-asp-asn - 1 -1.03975E+00 3.71734E-01 - 2 -2.89858E-01 3.14263E-01 - 3 -2.64437E-01 -9.13576E-02 - 4 -6.19805E-02 2.72515E-02 - 5 -1.06475E-01 -4.19360E-02 - 6 -1.93552E-02 -1.44348E-01 -6 0 *********** CCCS-asp-glu - 1 -6.48369E-01 8.13660E-01 - 2 2.82459E-02 2.64689E-01 - 3 -1.19550E-01 -7.04718E-03 - 4 -3.36693E-03 1.11845E-01 - 5 -1.44559E-01 -3.58371E-03 - 6 -1.24614E-02 -3.46108E-02 -6 0 *********** CCCS-asp-asp - 1 -1.29753E+00 2.65459E-02 - 2 -3.06469E-02 4.83209E-01 - 3 -2.33713E-01 2.04404E-02 - 4 -7.72705E-02 4.09645E-02 - 5 -1.58877E-01 -1.70410E-02 - 6 -2.10641E-02 -1.88636E-01 -6 0 *********** CCCS-asp-his - 1 -9.65353E-01 7.47449E-01 - 2 -3.68693E-01 1.89461E-01 - 3 -2.53524E-01 -5.36286E-02 - 4 -4.34655E-02 5.60329E-02 - 5 -1.22341E-01 -4.53601E-02 - 6 -2.21752E-02 -4.11459E-02 -6 0 *********** CCCS-asp-arg - 1 -3.85607E-01 6.23253E-01 - 2 1.14950E-01 5.46028E-02 - 3 2.17237E-02 -8.67396E-02 - 4 -4.15619E-02 1.20730E-01 - 5 -3.45807E-02 -4.66637E-02 - 6 -3.39816E-02 -8.10344E-02 -6 0 *********** CCCS-asp-lys - 1 -4.21597E-01 6.05804E-01 - 2 2.10311E-01 -8.25029E-03 - 3 2.02289E-03 -3.46247E-02 - 4 1.31257E-02 9.51840E-02 - 5 -8.64350E-02 -3.84507E-02 - 6 7.18128E-03 -8.27121E-03 -6 0 *********** CCCS-asp-pro - 1 2.26796E+00 6.23124E-01 - 2 -3.82677E-01 4.07630E-01 - 3 -8.18844E-01 -1.95232E-01 - 4 -5.05059E-01 4.13256E-01 - 5 2.75484E-01 -1.12268E-01 - 6 -7.84791E-02 -4.98608E-01 -6 0 *********** CCCS-his-cys - 1 -8.63888E-01 6.76378E-01 - 2 -4.48144E-02 3.37429E-01 - 3 -2.10632E-01 2.30033E-03 - 4 -6.76010E-02 8.56385E-02 - 5 -1.51094E-01 -1.27568E-02 - 6 -3.19859E-02 -5.75892E-02 -6 0 *********** CCCS-his-met - 1 -4.58613E-01 6.58648E-01 - 2 1.19148E-01 5.19708E-02 - 3 -6.44825E-02 -4.52051E-02 - 4 2.45626E-02 9.73142E-02 - 5 -1.23557E-01 -1.92512E-02 - 6 2.23192E-03 -1.10593E-02 -6 0 *********** CCCS-his-phe - 1 -3.21031E-01 8.10404E-01 - 2 7.09563E-03 3.62991E-03 - 3 -5.24106E-02 -1.67958E-01 - 4 -2.47272E-02 7.35316E-02 - 5 -5.45630E-02 -3.72492E-02 - 6 -3.95690E-02 -3.04668E-02 -6 0 *********** CCCS-his-ile - 1 -4.72358E-01 8.30524E-01 - 2 1.04724E-01 -1.35500E-02 - 3 -1.26273E-02 -9.34127E-03 - 4 6.51524E-02 1.35821E-01 - 5 -1.71130E-01 -3.57772E-02 - 6 4.36683E-02 6.58656E-03 -6 0 *********** CCCS-his-leu - 1 -3.05106E-01 6.92156E-01 - 2 2.30653E-01 -1.28555E-01 - 3 1.21764E-01 -1.27078E-01 - 4 -6.44528E-03 1.08273E-01 - 5 -4.07436E-03 -7.19991E-02 - 6 -6.57272E-03 -4.08188E-02 -6 0 *********** CCCS-his-val - 1 -4.18899E-01 7.85425E-01 - 2 1.03479E-01 -8.69921E-02 - 3 2.98356E-02 -2.24746E-02 - 4 1.54446E-02 1.42092E-01 - 5 -1.23853E-01 -5.13223E-02 - 6 2.31611E-02 3.44775E-03 -6 0 *********** CCCS-his-trp - 1 -3.09869E-01 7.66338E-01 - 2 4.66758E-02 6.87273E-02 - 3 -8.61790E-02 -1.14845E-01 - 4 4.88486E-06 6.95167E-02 - 5 -8.52984E-02 -2.57814E-02 - 6 -2.24417E-02 -2.26035E-02 -6 0 *********** CCCS-his-tyr - 1 -3.04282E-01 7.79295E-01 - 2 -2.07532E-02 4.57225E-02 - 3 -3.45587E-02 -2.01736E-01 - 4 -7.34067E-02 9.74022E-02 - 5 1.86468E-03 -5.05100E-02 - 6 -7.36737E-02 -9.41744E-02 -6 0 *********** CCCS-his-ala - 1 -6.54579E-01 3.31854E-01 - 2 3.21740E-01 2.61530E-01 - 3 4.41461E-02 1.61607E-02 - 4 -1.47027E-01 1.75176E-01 - 5 8.30415E-02 -3.88945E-02 - 6 -1.10139E-01 -1.76884E-01 -6 0 *********** CCCS-his-gly +4 0 *********** CCCS-asp-thr + 1 -7.99522E-01 1.54752E-01 + 2 -3.92486E-01 1.11183E-03 + 3 3.69199E-02 -1.83457E-01 + 4 1.94077E-02 4.26303E-02 +4 0 *********** CCCS-asp-ser + 1 -1.25847E+00 -5.72311E-01 + 2 2.41234E-02 -2.26461E-01 + 3 2.55803E-01 -1.50901E-01 + 4 -1.31135E-01 4.34524E-02 +4 0 *********** CCCS-asp-gln + 1 -8.42532E-01 4.91175E-02 + 2 -1.97402E-01 -9.06725E-02 + 3 -5.70772E-02 -1.42998E-01 + 4 3.33244E-02 5.77983E-02 +4 0 *********** CCCS-asp-asn + 1 -1.01863E+00 -3.89292E-01 + 2 5.89818E-02 -2.90567E-01 + 3 1.22241E-01 -5.43853E-02 + 4 -2.25735E-02 5.73810E-02 +4 0 *********** CCCS-asp-glu + 1 -9.17838E-01 1.24982E-01 + 2 -2.43633E-01 -1.51522E-02 + 3 -7.86179E-02 -1.80395E-01 + 4 5.14711E-02 3.89096E-02 +4 0 *********** CCCS-asp-asp + 1 -1.12525E+00 -4.49970E-01 + 2 2.53964E-02 -2.80697E-01 + 3 1.65651E-01 -4.47945E-02 + 4 -4.13656E-02 3.97728E-02 +4 0 *********** CCCS-asp-his + 1 -1.01495E+00 -3.76970E-01 + 2 9.53177E-02 -2.00818E-01 + 3 1.99753E-01 -1.02406E-01 + 4 -4.17618E-02 4.63318E-03 +4 0 *********** CCCS-asp-arg + 1 -5.98206E-01 2.46214E-01 + 2 -2.08682E-01 2.35004E-01 + 3 -6.96239E-02 -8.82442E-02 + 4 9.57137E-03 9.18069E-03 +4 0 *********** CCCS-asp-lys + 1 -4.95051E-01 2.98865E-01 + 2 -3.21343E-01 2.49375E-01 + 3 5.96272E-03 -8.47740E-02 + 4 1.62699E-02 1.39569E-02 +4 0 *********** CCCS-asp-pro + 1 -1.81100E+00 -4.71232E-01 + 2 -9.66277E-02 5.29642E-02 + 3 1.70153E-01 -5.59350E-01 + 4 -2.69981E-01 7.46327E-02 +4 0 *********** CCCS-his-cys + 1 -1.02326E+00 -5.38369E-01 + 2 -1.32305E-01 -1.06083E-01 + 3 1.17097E-01 -1.55663E-01 + 4 -1.53219E-02 7.94010E-02 +4 0 *********** CCCS-his-met + 1 -7.26939E-01 -1.67835E-02 + 2 -2.86022E-01 1.64223E-01 + 3 6.04967E-02 -1.20698E-01 + 4 1.14318E-02 4.16890E-02 +4 0 *********** CCCS-his-phe + 1 -8.46965E-01 -4.14579E-03 + 2 -9.31771E-02 3.69304E-01 + 3 -8.63275E-02 -6.75627E-02 + 4 6.24307E-02 3.01409E-02 +4 0 *********** CCCS-his-ile + 1 -9.33521E-01 -9.30719E-02 + 2 -4.16225E-01 2.26055E-01 + 3 8.54612E-02 -1.90131E-01 + 4 -3.00510E-02 3.43145E-02 +4 0 *********** CCCS-his-leu + 1 -6.13861E-01 2.03048E-01 + 2 -4.71376E-01 4.34944E-01 + 3 3.79951E-02 -1.01434E-01 + 4 -6.25438E-03 2.82259E-02 +4 0 *********** CCCS-his-val + 1 -8.32966E-01 -4.00007E-02 + 2 -4.62507E-01 2.88943E-01 + 3 9.71576E-02 -1.66055E-01 + 4 -1.14748E-02 2.99271E-02 +4 0 *********** CCCS-his-trp + 1 -8.72612E-01 4.41267E-02 + 2 -1.32333E-01 2.60605E-01 + 3 -6.21711E-02 -9.47167E-02 + 4 5.89300E-02 3.00581E-02 +4 0 *********** CCCS-his-tyr + 1 -8.33077E-01 5.75024E-03 + 2 -7.30970E-02 3.43517E-01 + 3 -9.45024E-02 -6.46969E-02 + 4 7.58655E-02 3.45212E-02 +4 0 *********** CCCS-his-ala + 1 -5.32467E-01 -8.03660E-03 + 2 -6.24910E-01 -1.79773E-01 + 3 1.14465E-01 -2.00410E-02 + 4 -3.26442E-02 -2.13283E-02 +4 0 *********** CCCS-his-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-his-thr - 1 -7.36235E-01 6.44239E-01 - 2 3.43857E-01 3.50071E-02 - 3 -9.35241E-03 4.74115E-02 - 4 -3.52879E-02 1.29880E-01 - 5 -8.52163E-02 -1.32760E-02 - 6 -2.13888E-02 2.27383E-02 -6 0 *********** CCCS-his-ser - 1 -1.24130E+00 6.77893E-01 - 2 -6.33190E-04 7.29075E-01 - 3 -2.77197E-01 4.81052E-03 - 4 -1.77465E-01 7.80874E-02 - 5 -1.01869E-01 -3.80840E-02 - 6 -5.42853E-02 -2.16540E-01 -6 0 *********** CCCS-his-gln - 1 -5.78786E-01 6.46575E-01 - 2 7.65898E-02 2.89929E-01 - 3 -1.61299E-01 -2.34924E-02 - 4 3.21698E-03 8.30028E-02 - 5 -1.44111E-01 -1.29599E-03 - 6 -1.25095E-02 -6.11898E-02 -6 0 *********** CCCS-his-asn - 1 -9.35299E-01 3.91974E-01 - 2 -2.16197E-01 4.30637E-01 - 3 -2.89033E-01 -4.98258E-02 - 4 -8.33456E-02 4.49129E-02 - 5 -1.03857E-01 -4.67215E-02 - 6 -3.10077E-02 -1.75331E-01 -6 0 *********** CCCS-his-glu - 1 -5.51318E-01 7.84378E-01 - 2 1.03068E-01 2.57869E-01 - 3 -1.10043E-01 -3.61504E-03 - 4 7.05936E-03 1.02703E-01 - 5 -1.24260E-01 -5.77171E-03 - 6 -9.19900E-03 -3.61945E-02 -6 0 *********** CCCS-his-asp - 1 -1.20848E+00 1.03365E-01 - 2 2.79780E-02 5.35411E-01 - 3 -1.98611E-01 2.38889E-02 - 4 -1.01629E-01 8.66784E-02 - 5 -1.40819E-01 -4.72075E-03 - 6 -4.95627E-02 -2.14357E-01 -6 0 *********** CCCS-his-his - 1 -8.11348E-01 6.88261E-01 - 2 -2.66593E-01 3.41290E-01 - 3 -3.05149E-01 2.11946E-02 - 4 -4.71392E-02 3.71800E-02 - 5 -1.41384E-01 -3.97507E-02 - 6 -2.02204E-02 -5.00102E-02 -6 0 *********** CCCS-his-arg - 1 -2.97511E-01 6.19416E-01 - 2 1.01676E-01 2.40197E-02 - 3 1.74290E-02 -1.27742E-01 - 4 -3.05833E-02 1.08117E-01 - 5 -3.13679E-02 -4.50270E-02 - 6 -3.86925E-02 -7.84691E-02 -6 0 *********** CCCS-his-lys - 1 -3.34450E-01 6.10628E-01 - 2 1.83074E-01 -5.44541E-02 - 3 6.67447E-03 -8.33039E-02 - 4 2.62249E-02 8.69086E-02 - 5 -9.03792E-02 -4.37099E-02 - 6 9.00931E-03 -1.70582E-02 -6 0 *********** CCCS-his-pro - 1 1.63748E+00 2.22976E-01 - 2 -7.95758E-01 3.84620E-01 - 3 -9.28068E-01 -2.35653E-01 - 4 -4.29013E-01 3.18648E-01 - 5 3.54836E-01 -2.58958E-01 - 6 -8.05196E-02 -6.34735E-01 -6 0 *********** CCCS-arg-cys - 1 -7.43848E-01 3.56902E-01 - 2 -8.24121E-02 4.44640E-01 - 3 -1.92858E-01 -4.09616E-02 - 4 -1.14124E-01 8.17029E-02 - 5 -8.58320E-02 -3.10637E-02 - 6 -5.56628E-02 -1.94905E-01 -6 0 *********** CCCS-arg-met - 1 -5.14149E-01 4.85539E-01 - 2 1.94901E-01 1.02124E-01 - 3 -9.72442E-02 -5.12524E-03 - 4 5.67349E-03 8.23158E-02 - 5 -1.14161E-01 -1.44556E-02 - 6 -6.32732E-03 -3.11200E-02 -6 0 *********** CCCS-arg-phe - 1 -4.37007E-01 6.06687E-01 - 2 1.53928E-01 4.63906E-03 - 3 -5.53030E-02 -8.77631E-02 - 4 -2.75897E-02 6.84397E-02 - 5 -6.00834E-02 -3.91405E-02 - 6 -2.62217E-02 -2.86815E-02 -6 0 *********** CCCS-arg-ile - 1 -5.40411E-01 5.94259E-01 - 2 2.37999E-01 6.11202E-02 - 3 -1.07228E-01 5.86885E-02 - 4 5.02940E-02 8.13752E-02 - 5 -1.52822E-01 -6.44111E-03 - 6 2.04929E-02 4.45662E-02 -6 0 *********** CCCS-arg-leu - 1 -4.21968E-01 5.39220E-01 - 2 3.48265E-01 -5.91477E-02 - 3 8.64748E-02 -5.23617E-02 - 4 -2.84161E-02 9.04500E-02 - 5 4.26981E-02 -5.29290E-02 - 6 -2.66049E-02 -2.32063E-02 -6 0 *********** CCCS-arg-val - 1 -4.93698E-01 5.82116E-01 - 2 2.31842E-01 -1.57760E-02 - 3 -5.50727E-02 3.82381E-02 - 4 2.55357E-03 8.66277E-02 - 5 -9.48211E-02 -1.82950E-02 - 6 -3.51998E-03 4.60979E-02 -6 0 *********** CCCS-arg-trp - 1 -4.10329E-01 5.74620E-01 - 2 1.48736E-01 7.62777E-02 - 3 -7.32776E-02 -6.34433E-02 - 4 -2.48010E-02 7.45463E-02 - 5 -6.72253E-02 -3.16917E-02 - 6 -2.52669E-02 -3.61220E-02 -6 0 *********** CCCS-arg-tyr - 1 -4.13258E-01 5.83099E-01 - 2 1.14583E-01 3.84648E-02 - 3 -2.79029E-02 -1.23228E-01 - 4 -7.83538E-02 9.33207E-02 - 5 -4.35886E-03 -5.31921E-02 - 6 -5.94226E-02 -8.40323E-02 -6 0 *********** CCCS-arg-ala - 1 -6.63524E-01 1.88102E-01 - 2 3.25433E-01 3.91884E-01 - 3 -2.77289E-02 4.00158E-03 - 4 -1.51767E-01 1.86905E-01 - 5 5.18823E-02 -3.15322E-02 - 6 -1.21096E-01 -2.53706E-01 -6 0 *********** CCCS-arg-gly +4 0 *********** CCCS-his-thr + 1 -8.64016E-01 -5.70001E-02 + 2 -4.14313E-01 5.71780E-02 + 3 8.06841E-02 -1.11773E-01 + 4 -2.45426E-02 1.30547E-02 +4 0 *********** CCCS-his-ser + 1 -1.18836E+00 -1.02027E+00 + 2 -3.02832E-02 -1.63870E-01 + 3 5.58247E-02 -1.64973E-01 + 4 -1.26828E-02 3.25314E-02 +4 0 *********** CCCS-his-gln + 1 -8.82102E-01 -1.08999E-01 + 2 -2.02016E-01 -7.18844E-02 + 3 -7.27482E-02 -9.03949E-02 + 4 2.13206E-02 5.10057E-02 +4 0 *********** CCCS-his-asn + 1 -9.72049E-01 -6.32958E-01 + 2 5.23451E-02 -2.54655E-01 + 3 -6.29446E-03 -7.50023E-02 + 4 5.00907E-02 6.28422E-02 +4 0 *********** CCCS-his-glu + 1 -9.90556E-01 -7.69450E-02 + 2 -2.40946E-01 3.04749E-02 + 3 -6.43926E-02 -1.15558E-01 + 4 1.53074E-02 2.73723E-02 +4 0 *********** CCCS-his-asp + 1 -1.06972E+00 -7.81364E-01 + 2 -2.56562E-02 -2.26331E-01 + 3 1.76280E-02 -3.63538E-02 + 4 6.90605E-02 3.88689E-02 +4 0 *********** CCCS-his-his + 1 -1.01054E+00 -5.91953E-01 + 2 1.27013E-01 -1.18587E-01 + 3 1.17117E-01 -1.66741E-01 + 4 -3.66351E-05 -6.02392E-03 +4 0 *********** CCCS-his-arg + 1 -6.86245E-01 1.26500E-01 + 2 -2.16154E-01 2.92860E-01 + 3 -1.88657E-02 -1.01456E-01 + 4 -1.30023E-02 2.10232E-02 +4 0 *********** CCCS-his-lys + 1 -5.72868E-01 1.92764E-01 + 2 -3.51296E-01 2.95718E-01 + 3 6.67583E-02 -9.19463E-02 + 4 5.95436E-03 1.30736E-02 +4 0 *********** CCCS-his-pro + 1 -1.81088E+00 -9.62880E-01 + 2 -4.13290E-02 1.60325E-01 + 3 -8.38799E-02 -3.98468E-01 + 4 -1.26949E-01 6.56677E-02 +4 0 *********** CCCS-arg-cys + 1 -8.60019E-01 -4.02387E-01 + 2 1.05000E-01 -3.71651E-02 + 3 9.80543E-02 -9.57294E-02 + 4 4.32441E-03 2.62327E-02 +4 0 *********** CCCS-arg-met + 1 -6.00045E-01 4.21913E-02 + 2 -1.25392E-01 -3.14466E-02 + 3 2.00347E-02 -5.65546E-02 + 4 -1.25662E-02 4.42769E-02 +4 0 *********** CCCS-arg-phe + 1 -6.36634E-01 1.05698E-01 + 2 -7.57701E-02 7.34952E-02 + 3 -1.02513E-01 -3.72951E-02 + 4 4.71804E-02 5.49243E-02 +4 0 *********** CCCS-arg-ile + 1 -7.57767E-01 3.93647E-02 + 2 -1.35431E-01 -6.39326E-02 + 3 1.45340E-02 -1.04796E-01 + 4 -4.19706E-02 3.75250E-02 +4 0 *********** CCCS-arg-leu + 1 -5.26314E-01 2.56016E-01 + 2 -2.72982E-01 3.62919E-02 + 3 -2.01340E-02 -4.05168E-02 + 4 -2.83457E-02 8.83989E-02 +4 0 *********** CCCS-arg-val + 1 -6.74523E-01 8.80890E-02 + 2 -1.91585E-01 -3.94856E-02 + 3 1.47026E-02 -8.64697E-02 + 4 -3.60785E-02 6.07020E-02 +4 0 *********** CCCS-arg-trp + 1 -6.83791E-01 1.17301E-01 + 2 -7.07344E-02 1.26248E-02 + 3 -6.78684E-02 -4.78957E-02 + 4 3.37021E-02 4.63795E-02 +4 0 *********** CCCS-arg-tyr + 1 -6.27300E-01 1.01348E-01 + 2 -6.73912E-02 7.15082E-02 + 3 -9.90035E-02 -3.67426E-02 + 4 5.00826E-02 5.62243E-02 +4 0 *********** CCCS-arg-ala + 1 -4.82163E-01 8.76203E-03 + 2 -2.13478E-01 -2.22078E-01 + 3 5.66511E-02 -1.93504E-02 + 4 -6.32620E-02 -7.50769E-02 +4 0 *********** CCCS-arg-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-arg-thr - 1 -7.91994E-01 4.26935E-01 - 2 4.55623E-01 1.88859E-01 - 3 -1.52123E-01 5.50360E-02 - 4 3.11653E-02 1.10653E-01 - 5 -1.64886E-01 7.09059E-03 - 6 1.31920E-03 -2.85022E-02 -6 0 *********** CCCS-arg-ser - 1 -9.59538E-01 1.82115E-01 - 2 -1.88992E-01 9.09706E-01 - 3 -1.80032E-01 -7.58705E-02 - 4 -2.34529E-01 6.24999E-02 - 5 -2.50220E-02 -6.07513E-02 - 6 -7.78592E-02 -4.04287E-01 -6 0 *********** CCCS-arg-gln - 1 -5.90155E-01 4.33470E-01 - 2 1.01846E-01 3.31759E-01 - 3 -1.64869E-01 8.35225E-04 - 4 -2.25878E-02 7.47515E-02 - 5 -1.38890E-01 -3.62787E-03 - 6 -1.64462E-02 -9.31211E-02 -6 0 *********** CCCS-arg-asn - 1 -7.43507E-01 1.54914E-01 - 2 -3.44468E-01 4.41200E-01 - 3 -2.36984E-01 -1.02789E-01 - 4 -1.08856E-01 5.65673E-02 - 5 -3.52958E-02 -6.42720E-02 - 6 -6.14817E-02 -2.64753E-01 -6 0 *********** CCCS-arg-glu - 1 -5.95159E-01 5.22574E-01 - 2 1.78679E-01 3.18022E-01 - 3 -1.49200E-01 3.62404E-02 - 4 -1.39426E-02 8.49471E-02 - 5 -1.26580E-01 -4.83751E-04 - 6 -1.60877E-02 -6.47144E-02 -6 0 *********** CCCS-arg-asp - 1 -8.74890E-01 -7.94188E-02 - 2 -2.30159E-01 5.51661E-01 - 3 -1.52693E-01 1.46517E-02 - 4 -1.10047E-01 5.21758E-02 - 5 -1.04372E-01 -3.47834E-02 - 6 -5.48866E-02 -2.65595E-01 -6 0 *********** CCCS-arg-his - 1 -6.75499E-01 3.74803E-01 - 2 -2.91058E-01 3.70037E-01 - 3 -3.17633E-01 -8.96044E-03 - 4 -2.67837E-02 2.42223E-02 - 5 -1.30398E-01 -4.07534E-02 - 6 -1.86325E-02 -1.23619E-01 -6 0 *********** CCCS-arg-arg - 1 -3.86964E-01 4.83295E-01 - 2 1.86480E-01 5.06476E-02 - 3 -6.73451E-04 -6.88351E-02 - 4 -4.32170E-02 9.86422E-02 - 5 -2.48919E-02 -4.35227E-02 - 6 -3.54270E-02 -7.29040E-02 -6 0 *********** CCCS-arg-lys - 1 -4.20647E-01 4.80757E-01 - 2 2.65916E-01 -8.29208E-03 - 3 -1.85791E-02 -2.87947E-02 - 4 1.04131E-02 7.39742E-02 - 5 -6.86880E-02 -3.30806E-02 - 6 -6.07656E-04 -7.68201E-03 -6 0 *********** CCCS-arg-pro - 1 9.74926E-01 5.19788E-01 - 2 -1.12683E+00 -1.72420E-01 - 3 -6.07089E-01 -8.60284E-01 - 4 -3.03973E-02 3.61044E-01 - 5 2.29955E-01 1.42384E-01 - 6 -2.56288E-01 -4.13432E-01 -6 0 *********** CCCS-lys-cys - 1 -6.02230E-01 3.01995E-03 - 2 -2.98937E-02 5.17508E-01 - 3 -2.03256E-01 -5.36881E-02 - 4 -1.25282E-01 1.07190E-01 - 5 -6.94863E-02 -4.87774E-02 - 6 -6.81029E-02 -3.11690E-01 -6 0 *********** CCCS-lys-met - 1 -5.22133E-01 2.39517E-01 - 2 2.59735E-01 1.16388E-01 - 3 -1.03895E-01 1.55879E-02 - 4 -6.12132E-04 7.09196E-02 - 5 -9.93577E-02 -1.05688E-02 - 6 -1.32654E-02 -5.42909E-02 -6 0 *********** CCCS-lys-phe - 1 -4.95423E-01 3.45034E-01 - 2 2.49802E-01 -1.99069E-02 - 3 -4.15070E-02 -4.97516E-02 - 4 6.99357E-03 6.43529E-02 - 5 -9.28881E-02 -3.58657E-02 - 6 -7.42763E-04 -3.03637E-02 -6 0 *********** CCCS-lys-ile - 1 -5.80792E-01 3.02283E-01 - 2 3.40828E-01 8.04031E-02 - 3 -1.53491E-01 8.43189E-02 - 4 4.63538E-02 4.42798E-02 - 5 -1.22754E-01 6.87427E-03 - 6 5.36731E-03 3.93173E-02 -6 0 *********** CCCS-lys-leu - 1 -5.18717E-01 3.38804E-01 - 2 4.03546E-01 -6.67436E-02 - 3 9.16556E-02 -2.75418E-02 - 4 -3.87499E-02 8.93877E-02 - 5 4.88300E-02 -5.27869E-02 - 6 -3.02332E-02 -3.82412E-02 -6 0 *********** CCCS-lys-val - 1 -5.44447E-01 3.13960E-01 - 2 3.27461E-01 1.46123E-02 - 3 -1.08087E-01 3.76512E-02 - 4 1.75716E-02 5.51607E-02 - 5 -8.01396E-02 -8.14887E-03 - 6 -8.78334E-03 1.82321E-02 -6 0 *********** CCCS-lys-trp - 1 -4.65195E-01 3.09005E-01 - 2 2.25634E-01 5.40043E-02 - 3 -4.22891E-02 -3.71968E-02 - 4 -2.51112E-02 7.62059E-02 - 5 -6.11602E-02 -3.41142E-02 - 6 -2.07623E-02 -6.61822E-02 -6 0 *********** CCCS-lys-tyr - 1 -4.65511E-01 3.29194E-01 - 2 2.07270E-01 3.25418E-03 - 3 -1.43564E-02 -7.59897E-02 - 4 -3.75895E-02 8.22471E-02 - 5 -4.83579E-02 -4.68575E-02 - 6 -2.70825E-02 -7.62800E-02 -6 0 *********** CCCS-lys-ala - 1 -6.35930E-01 2.65608E-02 - 2 3.59546E-01 4.19819E-01 - 3 -8.84120E-02 2.55692E-02 - 4 -1.36443E-01 1.67481E-01 - 5 2.61108E-02 -2.38085E-02 - 6 -1.14583E-01 -2.56733E-01 -6 0 *********** CCCS-lys-gly +4 0 *********** CCCS-arg-thr + 1 -7.41292E-01 1.79491E-02 + 2 -1.14110E-01 -1.12274E-01 + 3 2.09531E-02 -7.55140E-02 + 4 -4.83518E-02 7.54308E-03 +4 0 *********** CCCS-arg-ser + 1 -1.08178E+00 -7.42395E-01 + 2 2.36169E-01 1.54880E-01 + 3 1.50230E-01 -1.86019E-01 + 4 9.56662E-03 2.35742E-02 +4 0 *********** CCCS-arg-gln + 1 -7.63714E-01 -7.13278E-02 + 2 -2.44959E-04 -1.02773E-01 + 3 -2.83988E-02 -1.04252E-01 + 4 -2.19452E-02 1.74852E-02 +4 0 *********** CCCS-arg-asn + 1 -8.44769E-01 -5.28407E-01 + 2 1.94637E-01 -5.37759E-03 + 3 6.93261E-02 -8.06881E-02 + 4 4.46814E-02 4.06136E-02 +4 0 *********** CCCS-arg-glu + 1 -8.41862E-01 -1.32649E-02 + 2 -1.56056E-02 -9.31546E-02 + 3 -4.46320E-02 -1.08568E-01 + 4 -1.99048E-02 8.70813E-03 +4 0 *********** CCCS-arg-asp + 1 -9.40580E-01 -5.94497E-01 + 2 2.07471E-01 3.22621E-02 + 3 7.42922E-02 -9.60415E-02 + 4 5.22099E-02 3.43707E-02 +4 0 *********** CCCS-arg-his + 1 -8.12781E-01 -5.04109E-01 + 2 1.78450E-01 1.32505E-02 + 3 1.24235E-01 -5.28164E-02 + 4 5.58702E-02 -9.35862E-03 +4 0 *********** CCCS-arg-arg + 1 -5.62345E-01 1.68355E-01 + 2 -1.40534E-01 3.26282E-02 + 3 -3.29850E-02 -4.82963E-02 + 4 -6.41402E-03 3.43577E-02 +4 0 *********** CCCS-arg-lys + 1 -4.88191E-01 2.13645E-01 + 2 -2.11967E-01 1.95535E-02 + 3 1.16384E-02 -2.24441E-02 + 4 -8.30089E-03 4.76400E-02 +4 0 *********** CCCS-arg-pro + 1 -1.55006E+00 -5.29384E-01 + 2 4.43655E-01 1.48509E-01 + 3 -1.04577E-01 -4.50797E-01 + 4 -4.92987E-02 5.37380E-02 +4 0 *********** CCCS-lys-cys + 1 -8.57945E-01 -3.73314E-01 + 2 1.14933E-01 -2.11371E-02 + 3 8.36268E-02 -1.02175E-01 + 4 1.06463E-02 2.13660E-02 +4 0 *********** CCCS-lys-met + 1 -5.89273E-01 6.23451E-02 + 2 -1.04779E-01 -3.04958E-02 + 3 1.01108E-02 -5.32766E-02 + 4 -8.64647E-03 4.27045E-02 +4 0 *********** CCCS-lys-phe + 1 -6.22741E-01 1.30188E-01 + 2 -5.64494E-02 5.91916E-02 + 3 -1.03939E-01 -2.61833E-02 + 4 5.14258E-02 5.05484E-02 +4 0 *********** CCCS-lys-ile + 1 -7.47930E-01 6.24236E-02 + 2 -1.06004E-01 -6.04978E-02 + 3 -5.71686E-04 -9.85706E-02 + 4 -4.01148E-02 3.79531E-02 +4 0 *********** CCCS-lys-leu + 1 -5.15368E-01 2.67874E-01 + 2 -2.39334E-01 3.11397E-02 + 3 -2.58942E-02 -3.37048E-02 + 4 -1.85408E-02 9.02257E-02 +4 0 *********** CCCS-lys-val + 1 -6.64281E-01 1.08775E-01 + 2 -1.60067E-01 -3.75534E-02 + 3 1.05717E-03 -8.08583E-02 + 4 -3.17826E-02 6.07997E-02 +4 0 *********** CCCS-lys-trp + 1 -6.68837E-01 1.40711E-01 + 2 -5.24290E-02 3.18997E-03 + 3 -7.20523E-02 -3.78172E-02 + 4 3.65417E-02 4.20063E-02 +4 0 *********** CCCS-lys-tyr + 1 -6.13091E-01 1.25364E-01 + 2 -4.95788E-02 5.75949E-02 + 3 -1.00299E-01 -2.58421E-02 + 4 5.43450E-02 5.10909E-02 +4 0 *********** CCCS-lys-ala + 1 -4.77878E-01 1.91412E-02 + 2 -1.91670E-01 -1.94850E-01 + 3 4.91807E-02 -2.44385E-02 + 4 -7.07822E-02 -6.64245E-02 +4 0 *********** CCCS-lys-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-lys-thr - 1 -7.50639E-01 1.74206E-01 - 2 4.90877E-01 2.46492E-01 - 3 -1.67962E-01 5.84114E-02 - 4 4.15554E-02 1.06409E-01 - 5 -1.81180E-01 1.69280E-02 - 6 4.69751E-03 -8.42133E-02 -6 0 *********** CCCS-lys-ser - 1 -7.66887E-01 -1.96177E-01 - 2 -1.02778E-01 9.24461E-01 - 3 -2.54621E-01 -5.57384E-02 - 4 -2.08148E-01 1.14874E-01 - 5 -1.09620E-02 -9.32760E-02 - 6 -1.03855E-01 -5.26694E-01 -6 0 *********** CCCS-lys-gln - 1 -5.45066E-01 1.42537E-01 - 2 1.58834E-01 3.37685E-01 - 3 -1.51041E-01 4.17064E-02 - 4 -4.26816E-02 7.49185E-02 - 5 -1.21478E-01 -4.70664E-03 - 6 -2.75753E-02 -1.28892E-01 -6 0 *********** CCCS-lys-asn - 1 -5.28592E-01 -1.30237E-01 - 2 -3.39344E-01 5.03292E-01 - 3 -2.42832E-01 -1.45713E-01 - 4 -1.27021E-01 7.00802E-02 - 5 -1.88622E-02 -6.96551E-02 - 6 -6.96779E-02 -3.71631E-01 -6 0 *********** CCCS-lys-glu - 1 -5.86733E-01 1.98662E-01 - 2 2.55789E-01 3.13409E-01 - 3 -1.38397E-01 8.81366E-02 - 4 -4.08687E-02 6.57991E-02 - 5 -9.08640E-02 1.12822E-02 - 6 -3.58259E-02 -6.27429E-02 -6 0 *********** CCCS-lys-asp - 1 -6.01818E-01 -2.41511E-01 - 2 -2.47820E-01 5.85543E-01 - 3 -2.34350E-01 -3.32414E-02 - 4 -1.05742E-01 5.49222E-02 - 5 -9.48059E-02 -4.46984E-02 - 6 -4.52813E-02 -3.30641E-01 -6 0 *********** CCCS-lys-his - 1 -4.95835E-01 2.82517E-02 - 2 -2.29881E-01 4.26648E-01 - 3 -3.56636E-01 -2.62411E-02 - 4 -1.52709E-02 1.83840E-02 - 5 -1.52950E-01 -3.06618E-02 - 6 -2.78739E-03 -1.90989E-01 -6 0 *********** CCCS-lys-arg - 1 -4.46965E-01 2.77001E-01 - 2 2.51039E-01 3.41170E-02 - 3 9.21583E-04 -3.41144E-02 - 4 -4.34806E-02 9.03882E-02 - 5 -2.72861E-02 -4.46405E-02 - 6 -2.88453E-02 -8.04451E-02 -6 0 *********** CCCS-lys-lys - 1 -4.77369E-01 2.86128E-01 - 2 3.16700E-01 -1.04528E-02 - 3 -1.50073E-02 -6.34081E-03 - 4 -3.07878E-03 6.75630E-02 - 5 -5.21673E-02 -3.25405E-02 - 6 -8.05653E-03 -2.28501E-02 -6 0 *********** CCCS-lys-pro - 1 7.81033E-01 3.86633E-01 - 2 -8.85961E-01 -1.97254E-01 - 3 -5.86614E-01 -4.32830E-01 - 4 -3.27302E-01 7.08707E-01 - 5 -4.36193E-02 3.08966E-01 - 6 -3.54830E-01 -3.11488E-01 -6 0 *********** CCCS-pro-cys - 1 9.85489E-01 2.36991E-01 - 2 -3.54985E-03 2.93726E-03 - 3 -1.54961E-01 -2.06716E-01 - 4 -6.04452E-02 2.32695E-01 - 5 1.66816E-01 -5.35372E-02 - 6 -5.49626E-02 -2.62096E-01 -6 0 *********** CCCS-pro-met - 1 5.54373E-01 -2.19283E-01 - 2 4.93476E-02 2.99992E-01 - 3 -5.81622E-02 3.90212E-02 - 4 7.84420E-02 8.76785E-02 - 5 1.71796E-02 -6.29924E-02 - 6 -3.01909E-02 -2.29831E-01 -6 0 *********** CCCS-pro-phe - 1 5.83641E-01 -3.12690E-01 - 2 3.67635E-01 3.25859E-01 - 3 -6.02619E-02 -1.03419E-01 - 4 4.11098E-02 -1.76950E-02 - 5 -7.36235E-02 -5.01435E-02 - 6 -1.32399E-03 -2.42767E-01 -6 0 *********** CCCS-pro-ile - 1 7.23878E-01 -3.13312E-01 - 2 1.59590E-01 2.90108E-01 - 3 -1.78930E-02 3.44547E-01 - 4 3.41762E-01 8.31147E-02 - 5 -2.02750E-01 -3.63193E-02 - 6 4.53851E-02 -6.84121E-02 -6 0 *********** CCCS-pro-leu - 1 2.93568E-01 -5.44251E-01 - 2 9.03241E-02 7.06069E-01 - 3 3.11071E-02 1.66763E-01 - 4 1.42547E-01 -6.09245E-02 - 5 -1.50809E-01 3.46120E-02 - 6 7.52883E-02 -1.75628E-01 -6 0 *********** CCCS-pro-val - 1 6.47938E-01 -3.76160E-01 - 2 1.32510E-01 4.84379E-01 - 3 4.78833E-02 2.61158E-01 - 4 9.24696E-02 2.34331E-01 - 5 4.00620E-02 -1.20910E-01 - 6 -1.12681E-01 -3.55874E-01 -6 0 *********** CCCS-pro-trp - 1 5.39977E-01 -3.01300E-01 - 2 2.82541E-01 2.08083E-01 - 3 -1.56150E-01 -3.33156E-02 - 4 1.28191E-01 -4.32846E-02 - 5 -1.85930E-01 -8.52603E-03 - 6 6.65920E-02 -1.19828E-01 -6 0 *********** CCCS-pro-tyr - 1 5.67567E-01 -3.09601E-01 - 2 3.68313E-01 2.91200E-01 - 3 -7.23925E-02 -1.27058E-01 - 4 4.00739E-02 -2.23247E-02 - 5 -6.15331E-02 -6.03706E-02 - 6 2.62971E-03 -2.43875E-01 -6 0 *********** CCCS-pro-ala - 1 5.71181E-01 -2.05709E-01 - 2 -5.21818E-01 3.59463E-01 - 3 -2.25054E-01 3.44062E-01 - 4 5.92711E-02 3.13742E-01 - 5 -1.21830E-01 -9.66926E-02 - 6 -1.72966E-01 -2.78257E-01 -6 0 *********** CCCS-pro-gly +4 0 *********** CCCS-lys-thr + 1 -7.32265E-01 3.88917E-02 + 2 -8.93353E-02 -1.02472E-01 + 3 8.47632E-03 -7.36822E-02 + 4 -4.89634E-02 1.09405E-02 +4 0 *********** CCCS-lys-ser + 1 -1.09042E+00 -7.13201E-01 + 2 2.37665E-01 1.82376E-01 + 3 1.42143E-01 -2.00704E-01 + 4 7.02171E-03 2.05770E-02 +4 0 *********** CCCS-lys-gln + 1 -7.55053E-01 -4.83876E-02 + 2 1.35247E-02 -9.34263E-02 + 3 -3.62364E-02 -9.91817E-02 + 4 -2.13951E-02 1.67911E-02 +4 0 *********** CCCS-lys-asn + 1 -8.44846E-01 -5.00831E-01 + 2 1.90252E-01 1.19835E-02 + 3 6.41052E-02 -8.56566E-02 + 4 4.98239E-02 3.25985E-02 +4 0 *********** CCCS-lys-glu + 1 -8.31436E-01 1.12945E-02 + 2 3.97508E-03 -8.80877E-02 + 3 -5.42010E-02 -1.00588E-01 + 4 -2.13442E-02 8.60120E-03 +4 0 *********** CCCS-lys-asp + 1 -9.42319E-01 -5.64401E-01 + 2 2.07072E-01 5.29345E-02 + 3 6.84183E-02 -1.05422E-01 + 4 5.47873E-02 2.86901E-02 +4 0 *********** CCCS-lys-his + 1 -8.09040E-01 -4.76061E-01 + 2 1.72341E-01 2.31401E-02 + 3 1.15193E-01 -5.76260E-02 + 4 5.67028E-02 -1.78136E-02 +4 0 *********** CCCS-lys-arg + 1 -5.48948E-01 1.85786E-01 + 2 -1.20092E-01 2.45507E-02 + 3 -3.73639E-02 -4.06512E-02 + 4 -3.63217E-03 3.57043E-02 +4 0 *********** CCCS-lys-lys + 1 -4.75770E-01 2.26095E-01 + 2 -1.86851E-01 1.58762E-02 + 3 5.05309E-03 -1.86031E-02 + 4 -3.81038E-03 4.80344E-02 +4 0 *********** CCCS-lys-pro + 1 -1.58797E+00 -5.01675E-01 + 2 4.92487E-01 2.05297E-01 + 3 -1.27315E-01 -4.64023E-01 + 4 -4.01578E-02 6.91176E-02 +4 0 *********** CCCS-pro-cys + 1 -1.17004E+00 -3.98677E-01 + 2 -1.60362E-01 -1.93996E-01 + 3 1.73518E-01 -8.37873E-02 + 4 -5.92099E-02 1.18630E-01 +4 0 *********** CCCS-pro-met + 1 -7.48336E-01 6.07604E-02 + 2 -2.78999E-01 1.90683E-01 + 3 7.17836E-02 -1.43945E-01 + 4 1.91651E-02 2.55350E-02 +4 0 *********** CCCS-pro-phe + 1 -8.80193E-01 6.47252E-02 + 2 -4.88850E-02 4.12591E-01 + 3 -7.20780E-02 -1.11166E-01 + 4 2.58254E-02 1.63394E-02 +4 0 *********** CCCS-pro-ile + 1 -9.79710E-01 3.99701E-02 + 2 -4.71326E-01 2.74523E-01 + 3 1.27845E-01 -2.67378E-01 + 4 2.82929E-02 2.00015E-02 +4 0 *********** CCCS-pro-leu + 1 -6.00811E-01 3.27666E-01 + 2 -4.91996E-01 5.51639E-01 + 3 3.84590E-03 -1.80629E-01 + 4 -9.86790E-03 -7.49951E-02 +4 0 *********** CCCS-pro-val + 1 -8.68898E-01 7.17527E-02 + 2 -5.01002E-01 3.63549E-01 + 3 1.32046E-01 -2.50488E-01 + 4 2.93732E-02 -1.61536E-02 +4 0 *********** CCCS-pro-trp + 1 -8.96501E-01 1.29992E-01 + 2 -1.11580E-01 2.84068E-01 + 3 -4.59362E-02 -1.25418E-01 + 4 4.37184E-02 1.50829E-02 +4 0 *********** CCCS-pro-tyr + 1 -8.61402E-01 7.45852E-02 + 2 -3.14205E-02 3.78266E-01 + 3 -8.06996E-02 -9.94746E-02 + 4 4.14958E-02 1.80331E-02 +4 0 *********** CCCS-pro-ala + 1 -5.62598E-01 1.11374E-01 + 2 -7.45549E-01 -1.31464E-01 + 3 1.61317E-01 -8.42793E-02 + 4 8.72320E-02 2.91395E-02 +4 0 *********** CCCS-pro-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** CCCS-pro-thr - 1 6.77401E-01 -1.01188E-01 - 2 -1.81642E-01 4.22454E-01 - 3 -4.19218E-01 3.96677E-01 - 4 3.91292E-01 1.98865E-01 - 5 -2.52456E-01 3.08293E-02 - 6 -4.27044E-03 -6.59051E-02 -6 0 *********** CCCS-pro-ser - 1 1.53317E+00 5.10759E-01 - 2 -2.70759E-01 -2.48493E-01 - 3 -1.81702E-01 -4.68519E-01 - 4 -2.05150E-01 4.19572E-01 - 5 2.30890E-01 -2.40943E-02 - 6 -1.04744E-01 -3.62058E-01 -6 0 *********** CCCS-pro-gln - 1 7.22871E-01 -6.27080E-02 - 2 -1.01971E-01 9.23786E-02 - 3 -1.24258E-01 -1.57409E-01 - 4 2.43517E-02 6.37344E-02 - 5 3.84116E-02 -8.32489E-02 - 6 -4.33634E-02 -2.31576E-01 -6 0 *********** CCCS-pro-asn - 1 7.94779E-01 5.09708E-01 - 2 2.46870E-03 -2.00313E-01 - 3 -2.64321E-01 -3.75280E-01 - 4 -2.29648E-01 1.20667E-01 - 5 2.16590E-01 -5.28920E-02 - 6 -8.91820E-02 -1.62325E-01 -6 0 *********** CCCS-pro-glu - 1 8.44383E-01 -1.95329E-01 - 2 -9.59194E-02 1.44007E-01 - 3 -5.28421E-02 -5.98437E-02 - 4 5.06929E-02 1.39596E-02 - 5 -1.13456E-02 -3.84390E-02 - 6 1.87859E-03 -1.51952E-01 -6 0 *********** CCCS-pro-asp - 1 7.47317E-01 8.75282E-01 - 2 -4.56803E-01 -6.99672E-02 - 3 -3.78971E-01 -1.66435E-01 - 4 -2.98850E-01 3.74484E-01 - 5 1.67122E-01 6.92699E-03 - 6 -1.86486E-02 -1.56816E-01 -6 0 *********** CCCS-pro-his - 1 1.08803E+00 2.83710E-01 - 2 2.30702E-01 -3.33208E-01 - 3 -1.42208E-01 -1.02947E-01 - 4 -1.28065E-01 1.61761E-01 - 5 1.14187E-01 -3.77072E-03 - 6 -6.54468E-03 -1.05903E-02 -6 0 *********** CCCS-pro-arg - 1 3.76675E-01 -3.47703E-01 - 2 1.35347E-01 3.78398E-01 - 3 -3.97333E-02 -1.13018E-02 - 4 7.84527E-02 5.99127E-02 - 5 -1.27380E-02 -2.33781E-02 - 6 1.68766E-02 -2.51341E-01 -6 0 *********** CCCS-pro-lys - 1 3.39222E-01 -3.63671E-01 - 2 9.82634E-02 4.51786E-01 - 3 -4.22663E-02 7.95077E-02 - 4 9.36551E-02 4.56777E-02 - 5 -7.88015E-02 -1.11361E-02 - 6 1.11646E-02 -2.12075E-01 -6 0 *********** CCCS-pro-pro - 1 -2.27321E+01 -3.85657E+01 - 2 1.58666E+01 -2.88802E+01 - 3 1.67971E+01 -8.07390E-01 - 4 9.30424E-01 2.13176E-01 - 5 5.93499E+00 -9.47235E+00 - 6 7.74876E+00 -5.66348E+00 -6 0 *********** SCCS-cys-cys - 1 -7.24207E-01 -1.97690E-01 - 2 4.25695E-01 1.80088E-01 - 3 -7.62180E-02 1.36323E-02 - 4 3.01988E-02 4.19477E-02 - 5 -6.48082E-02 -6.45251E-04 - 6 -3.37999E-03 -1.16879E-01 -6 0 *********** SCCS-cys-met - 1 -4.74043E-01 2.34199E-02 - 2 1.69564E-01 -1.20052E-01 - 3 -2.81536E-02 -9.54968E-02 - 4 -3.95379E-02 4.44851E-02 - 5 -5.31490E-02 -4.84258E-02 - 6 -2.78679E-02 -7.84298E-02 -6 0 *********** SCCS-cys-phe - 1 -4.28325E-01 7.11343E-02 - 2 5.98883E-02 -1.21511E-01 - 3 -4.03328E-02 -2.75259E-01 - 4 -1.37120E-01 7.50094E-02 - 5 -9.18229E-03 -5.88630E-02 - 6 -7.73522E-02 -1.86927E-01 -6 0 *********** SCCS-cys-ile - 1 -4.83671E-01 -3.86853E-03 - 2 1.88503E-01 -9.66789E-02 - 3 -6.17656E-02 -4.35353E-02 - 4 -6.04741E-02 4.09216E-02 - 5 -2.02603E-02 -4.76066E-02 - 6 -4.95882E-02 -5.95856E-02 -6 0 *********** SCCS-cys-leu - 1 -4.70839E-01 1.57622E-01 - 2 8.65584E-02 -2.90285E-01 - 3 1.67944E-02 -1.81989E-01 - 4 -3.86066E-02 6.78994E-02 - 5 -1.28352E-01 -7.91449E-02 - 6 -8.17046E-03 -7.97987E-02 -6 0 *********** SCCS-cys-val - 1 -5.00810E-01 8.03782E-02 - 2 1.61448E-01 -2.02250E-01 - 3 -1.61346E-02 -8.88929E-02 - 4 -1.25880E-01 5.04734E-02 - 5 1.37057E-03 -5.72010E-02 - 6 -7.30767E-02 -4.87715E-02 -6 0 *********** SCCS-cys-trp - 1 -4.52842E-01 9.34890E-03 - 2 1.53365E-01 -9.14273E-02 - 3 -9.37907E-02 -1.05503E-01 - 4 -1.32488E-02 2.65187E-02 - 5 -9.45935E-02 -3.75617E-02 - 6 -2.25340E-02 -7.13783E-02 -6 0 *********** SCCS-cys-tyr - 1 -3.84907E-01 7.98579E-02 - 2 2.44854E-02 -1.41959E-01 - 3 -6.73799E-02 -2.31806E-01 - 4 -1.17880E-01 6.50487E-02 - 5 -2.62425E-02 -6.95007E-02 - 6 -8.04802E-02 -1.62863E-01 -6 0 *********** SCCS-cys-ala - 1 -5.59066E-01 -2.41275E-02 - 2 3.19831E-01 -1.17360E-01 - 3 -4.96253E-02 8.56232E-02 - 4 6.39408E-02 5.22274E-02 - 5 -1.36277E-01 -1.12869E-02 - 6 7.09482E-03 3.07324E-02 -6 0 *********** SCCS-cys-gly +4 0 *********** CCCS-pro-thr + 1 -9.07849E-01 7.76719E-02 + 2 -4.72132E-01 8.11280E-02 + 3 1.26137E-01 -1.61329E-01 + 4 3.84860E-02 2.42118E-02 +4 0 *********** CCCS-pro-ser + 1 -1.61551E+00 -8.47812E-01 + 2 3.57056E-02 -4.29341E-01 + 3 -3.91253E-03 1.22740E-01 + 4 -8.20854E-02 3.68427E-03 +4 0 *********** CCCS-pro-gln + 1 -9.33947E-01 6.75567E-04 + 2 -2.41565E-01 -7.64516E-02 + 3 -1.67072E-02 -6.96706E-02 + 4 4.83193E-02 5.10288E-02 +4 0 *********** CCCS-pro-asn + 1 -1.18314E+00 -4.98674E-01 + 2 7.15421E-02 -3.86403E-01 + 3 -9.88056E-03 6.35419E-02 + 4 -5.85735E-03 1.90402E-02 +4 0 *********** CCCS-pro-glu + 1 -1.04480E+00 5.79008E-02 + 2 -2.91891E-01 3.08634E-02 + 3 -5.16516E-03 -1.28810E-01 + 4 5.90039E-02 3.42053E-02 +4 0 *********** CCCS-pro-asp + 1 -1.35548E+00 -6.24364E-01 + 2 1.14171E-02 -3.92476E-01 + 3 2.95114E-02 1.43079E-01 + 4 -1.17147E-02 -1.66194E-02 +4 0 *********** CCCS-pro-his + 1 -1.20336E+00 -4.62056E-01 + 2 1.70184E-01 -2.39155E-01 + 3 6.15741E-02 -8.19429E-02 + 4 -5.70485E-02 1.15489E-02 +4 0 *********** CCCS-pro-arg + 1 -6.89422E-01 2.07042E-01 + 2 -1.98428E-01 3.20765E-01 + 3 -2.68026E-02 -1.28322E-01 + 4 -7.48013E-03 4.31463E-03 +4 0 *********** CCCS-pro-lys + 1 -5.65205E-01 2.73646E-01 + 2 -3.36290E-01 3.45283E-01 + 3 4.67419E-02 -1.36545E-01 + 4 6.86319E-03 -1.94038E-02 +4 0 *********** CCCS-pro-pro + 1 -3.30913E+00 -7.17640E-01 + 2 4.70082E-01 -4.72589E-02 + 3 -3.03019E-01 -1.08208E-01 + 4 1.72759E-01 1.84493E-01 +4 0 *********** SCCS-cys-cys + 1 8.67192E-01 -3.97420E-01 + 2 -1.42331E-01 1.54790E-01 + 3 1.17768E-01 -6.88353E-02 + 4 1.16808E-02 -4.88455E-02 +4 0 *********** SCCS-cys-met + 1 4.26597E-01 -4.96269E-01 + 2 1.68255E-01 2.05715E-01 + 3 6.45820E-02 -5.78164E-02 + 4 -3.30813E-02 -2.01771E-02 +4 0 *********** SCCS-cys-phe + 1 4.30309E-01 -5.81996E-01 + 2 2.91210E-01 3.75351E-02 + 3 -2.51574E-02 -4.52847E-02 + 4 -4.59956E-02 2.64473E-02 +4 0 *********** SCCS-cys-ile + 1 5.92263E-01 -5.56017E-01 + 2 1.96396E-01 2.73218E-01 + 3 7.20998E-02 -8.12583E-02 + 4 -9.05831E-03 -5.08715E-02 +4 0 *********** SCCS-cys-leu + 1 2.23589E-01 -5.45461E-01 + 2 4.10204E-01 2.68121E-01 + 3 5.34177E-02 -5.72668E-02 + 4 -4.98470E-02 1.26762E-02 +4 0 *********** SCCS-cys-val + 1 4.91308E-01 -5.42737E-01 + 2 2.59371E-01 3.06256E-01 + 3 6.44313E-02 -7.06936E-02 + 4 -3.66479E-02 -3.46126E-02 +4 0 *********** SCCS-cys-trp + 1 4.71912E-01 -6.01415E-01 + 2 2.16418E-01 8.00790E-02 + 3 -1.30446E-02 -5.24377E-02 + 4 -4.99798E-02 3.07055E-03 +4 0 *********** SCCS-cys-tyr + 1 4.16234E-01 -5.77036E-01 + 2 2.74265E-01 2.25244E-02 + 3 -2.83527E-02 -4.49149E-02 + 4 -4.88884E-02 2.31939E-02 +4 0 *********** SCCS-cys-ala + 1 3.34091E-01 -3.42304E-01 + 2 8.50400E-03 5.26987E-01 + 3 9.62156E-02 2.68970E-02 + 4 2.14985E-02 -4.83972E-02 +4 0 *********** SCCS-cys-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-cys-thr - 1 -5.46356E-01 -8.38215E-03 - 2 3.03493E-01 -8.73490E-02 - 3 -1.13922E-01 -4.59477E-02 - 4 -4.61134E-02 2.05623E-02 - 5 -2.94384E-02 -1.83005E-02 - 6 -3.54389E-02 -2.50395E-02 -6 0 *********** SCCS-cys-ser - 1 -1.08249E+00 -2.83620E-01 - 2 6.95394E-01 3.27434E-01 - 3 -7.45357E-02 -1.11475E-01 - 4 -1.53819E-02 1.40160E-01 - 5 5.63049E-02 -4.18293E-02 - 6 -6.10263E-02 -3.46170E-01 -6 0 *********** SCCS-cys-gln - 1 -5.65683E-01 -7.10455E-02 - 2 2.78181E-01 1.96852E-02 - 3 -5.38471E-02 -7.97023E-02 - 4 -1.26169E-02 4.81418E-02 - 5 -3.89308E-02 -3.32238E-02 - 6 -2.65113E-02 -1.18029E-01 -6 0 *********** SCCS-cys-asn - 1 -5.92254E-01 -4.39328E-01 - 2 2.07485E-01 5.05557E-01 - 3 -2.87719E-01 1.43563E-03 - 4 -4.98893E-03 6.43461E-02 - 5 -1.53681E-01 -7.23762E-03 - 6 1.92644E-03 -2.97587E-01 -6 0 *********** SCCS-cys-glu - 1 -6.05273E-01 -7.85402E-03 - 2 3.00492E-01 -7.43861E-02 - 3 -3.57721E-02 -7.93173E-02 - 4 -2.53242E-02 4.32863E-02 - 5 -4.30476E-02 -4.32000E-02 - 6 -2.45313E-02 -8.18778E-02 -6 0 *********** SCCS-cys-asp - 1 -6.26683E-01 -4.16653E-01 - 2 3.27329E-01 4.96692E-01 - 3 -2.45528E-01 1.29877E-02 - 4 -4.66358E-02 2.27608E-01 - 5 -1.05259E-01 -5.78596E-03 - 6 -8.03820E-02 -3.93242E-01 -6 0 *********** SCCS-cys-his - 1 -5.06525E-01 -4.01016E-01 - 2 1.29621E-01 4.30216E-01 - 3 -2.29501E-01 3.28900E-03 - 4 -5.83972E-02 6.74478E-02 - 5 -9.96947E-02 -2.87512E-02 - 6 -3.50809E-02 -2.79903E-01 -6 0 *********** SCCS-cys-arg - 1 -4.14680E-01 8.32294E-02 - 2 8.56744E-02 -1.59767E-01 - 3 -8.35930E-02 -1.36921E-01 - 4 -4.67937E-02 4.28600E-02 - 5 -9.73125E-02 -4.90759E-02 - 6 -2.17442E-02 -7.50254E-02 -6 0 *********** SCCS-cys-lys - 1 -4.27105E-01 8.52206E-02 - 2 1.02759E-01 -2.06069E-01 - 3 -3.22450E-02 -1.25608E-01 - 4 -4.00735E-02 5.98395E-02 - 5 -1.03990E-01 -7.29824E-02 - 6 -1.34882E-02 -8.35192E-02 -6 0 *********** SCCS-cys-pro - 1 4.94639E-01 8.68176E-01 - 2 -7.16665E-03 1.60535E+00 - 3 -8.74111E-01 9.04209E-01 - 4 1.54482E-01 3.53449E-01 - 5 -1.13140E+00 2.97469E-01 - 6 -9.00044E-02 6.74301E-02 -6 0 *********** SCCS-met-cys - 1 -4.40648E-01 -8.23157E-01 - 2 3.57550E-01 2.17083E-02 - 3 -1.16876E-01 -3.07260E-02 - 4 7.79965E-02 -3.34766E-03 - 5 -9.44428E-02 -1.35223E-02 - 6 1.72642E-02 -1.79171E-01 -6 0 *********** SCCS-met-met - 1 -3.84052E-01 -5.00461E-01 - 2 1.00422E-01 -2.82195E-01 - 3 -1.35104E-01 -1.01063E-01 - 4 -6.73487E-02 2.86005E-02 - 5 -7.07540E-02 -5.40435E-02 - 6 -4.53469E-02 -1.06904E-01 -6 0 *********** SCCS-met-phe - 1 -4.06116E-01 -5.17834E-01 - 2 -8.47552E-02 -2.48583E-01 - 3 -1.22849E-01 -2.60508E-01 - 4 -1.60273E-01 1.07448E-01 - 5 1.25019E-02 -9.99241E-02 - 6 -1.13720E-01 -2.93365E-01 -6 0 *********** SCCS-met-ile - 1 -3.76689E-01 -5.96643E-01 - 2 1.47021E-01 -2.59806E-01 - 3 -1.98193E-01 -1.24639E-01 - 4 -1.02936E-01 2.18792E-02 - 5 -6.21120E-02 -5.03216E-02 - 6 -7.49733E-02 -1.35329E-01 -6 0 *********** SCCS-met-leu - 1 -4.15837E-01 -4.06127E-01 - 2 3.15224E-02 -5.31861E-01 - 3 -1.98245E-01 -1.24374E-01 - 4 -2.91813E-02 4.20351E-02 - 5 -2.27827E-01 -6.47354E-02 - 6 3.44053E-02 -4.38596E-02 -6 0 *********** SCCS-met-val - 1 -4.40391E-01 -4.93969E-01 - 2 8.73701E-02 -3.48664E-01 - 3 -1.20920E-01 -1.98210E-01 - 4 -1.98372E-01 9.33014E-02 - 5 -8.60502E-03 -1.06582E-01 - 6 -9.57452E-02 -2.21304E-01 -6 0 *********** SCCS-met-trp - 1 -3.88577E-01 -5.54384E-01 - 2 3.92167E-02 -2.02794E-01 - 3 -1.38330E-01 -1.14018E-01 - 4 -4.55223E-02 1.62095E-02 - 5 -1.18694E-01 -4.75900E-02 - 6 -2.66408E-02 -1.40127E-01 -6 0 *********** SCCS-met-tyr - 1 -4.11894E-01 -5.19276E-01 - 2 -1.03740E-01 -2.04605E-01 - 3 -1.29785E-01 -2.61280E-01 - 4 -1.73822E-01 1.24499E-01 - 5 2.00019E-02 -1.09933E-01 - 6 -1.22511E-01 -3.28760E-01 -6 0 *********** SCCS-met-ala - 1 -3.44888E-01 -4.08453E-01 - 2 4.89948E-01 -3.68112E-01 - 3 -2.63780E-01 1.74467E-02 - 4 8.99364E-02 -2.11717E-02 - 5 -2.84007E-01 -2.48871E-02 - 6 5.45323E-02 5.73032E-02 -6 0 *********** SCCS-met-gly +4 0 *********** SCCS-cys-thr + 1 5.34364E-01 -5.20718E-01 + 2 3.54739E-02 3.67105E-01 + 3 7.05045E-02 -2.83985E-02 + 4 3.20212E-02 -5.62046E-02 +4 0 *********** SCCS-cys-ser + 1 1.08515E+00 -2.62182E-01 + 2 -3.11425E-01 1.33473E-01 + 3 9.24029E-02 -1.02550E-01 + 4 1.03816E-01 -6.31816E-02 +4 0 *********** SCCS-cys-gln + 1 5.66258E-01 -5.39383E-01 + 2 -2.13376E-02 2.06540E-01 + 3 -3.79359E-02 -7.98189E-02 + 4 -4.15080E-02 -4.31848E-02 +4 0 *********** SCCS-cys-asn + 1 9.22612E-01 -2.63118E-01 + 2 -2.41432E-01 6.53561E-02 + 3 2.40540E-02 -3.36319E-02 + 4 2.68269E-02 9.52648E-03 +4 0 *********** SCCS-cys-glu + 1 5.96137E-01 -6.10543E-01 + 2 3.53487E-02 2.27789E-01 + 3 -1.67001E-02 -8.81237E-02 + 4 -4.14545E-02 -3.65214E-02 +4 0 *********** SCCS-cys-asp + 1 1.01795E+00 -2.60910E-01 + 2 -1.97330E-01 1.05405E-01 + 3 4.50490E-02 -4.55831E-03 + 4 2.89560E-02 2.39952E-02 +4 0 *********** SCCS-cys-his + 1 8.90355E-01 -2.91398E-01 + 2 -1.50779E-01 3.51671E-03 + 3 1.32057E-01 -3.87007E-02 + 4 7.11463E-02 3.32134E-02 +4 0 *********** SCCS-cys-arg + 1 3.05165E-01 -5.50396E-01 + 2 2.65996E-01 1.34162E-01 + 3 1.63970E-02 -6.55688E-02 + 4 -1.63990E-02 -6.42449E-03 +4 0 *********** SCCS-cys-lys + 1 2.10559E-01 -5.08694E-01 + 2 2.92920E-01 2.11781E-01 + 3 7.45051E-02 -4.33034E-02 + 4 -2.31646E-02 5.82520E-03 +4 0 *********** SCCS-cys-pro + 1 1.19886E+00 -1.94173E-01 + 2 -2.59796E-01 1.46925E-01 + 3 2.03461E-01 -1.47537E-01 + 4 1.86013E-01 1.95403E-02 +4 0 *********** SCCS-met-cys + 1 6.77842E-01 -1.22147E-01 + 2 3.01442E-02 -8.28383E-02 + 3 2.53218E-02 -2.89579E-02 + 4 2.32855E-02 -1.30591E-02 +4 0 *********** SCCS-met-met + 1 3.93839E-01 -2.65359E-01 + 2 -2.98951E-02 -7.82974E-04 + 3 -6.71525E-03 2.70051E-03 + 4 -4.19784E-03 -6.76316E-03 +4 0 *********** SCCS-met-phe + 1 3.47890E-01 -3.31177E-01 + 2 -1.40210E-02 1.34047E-02 + 3 -6.20698E-03 9.61245E-03 + 4 -7.78514E-03 2.24073E-03 +4 0 *********** SCCS-met-ile + 1 5.15140E-01 -2.68442E-01 + 2 -3.13116E-02 -3.35772E-02 + 3 -1.11768E-02 -9.13918E-03 + 4 6.51943E-03 -1.56479E-02 +4 0 *********** SCCS-met-leu + 1 2.97078E-01 -3.52096E-01 + 2 -4.44542E-02 4.92139E-02 + 3 1.62294E-03 8.51857E-03 + 4 -1.90766E-02 -1.67157E-03 +4 0 *********** SCCS-met-val + 1 4.44647E-01 -3.10886E-01 + 2 -5.17011E-02 -3.76384E-03 + 3 -2.22666E-02 5.59111E-04 + 4 -1.13944E-02 -1.24191E-02 +4 0 *********** SCCS-met-trp + 1 4.26445E-01 -3.01683E-01 + 2 -1.23552E-02 -1.83657E-02 + 3 -1.26295E-02 -8.84208E-03 + 4 -4.38497E-03 -6.94827E-03 +4 0 *********** SCCS-met-tyr + 1 3.35211E-01 -3.27458E-01 + 2 -8.79237E-03 1.12200E-02 + 3 -5.55911E-03 9.19752E-03 + 4 -8.69196E-03 2.27149E-03 +4 0 *********** SCCS-met-ala + 1 3.47583E-01 -1.40409E-01 + 2 -7.66753E-02 2.14822E-02 + 3 -1.83836E-03 1.15904E-02 + 4 7.81264E-03 -1.16514E-02 +4 0 *********** SCCS-met-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-met-thr - 1 -3.28921E-01 -5.15095E-01 - 2 3.02493E-01 -2.95297E-01 - 3 -1.96756E-01 -1.85399E-01 - 4 -5.69217E-02 -6.18868E-02 - 5 -8.22300E-02 -6.33454E-02 - 6 -5.41360E-02 -9.55429E-02 -6 0 *********** SCCS-met-ser - 1 -8.09969E-01 -1.05312E+00 - 2 6.15521E-01 2.76109E-01 - 3 -2.35733E-02 -2.13770E-01 - 4 4.13078E-02 8.23782E-02 - 5 3.80815E-02 -6.09184E-02 - 6 -2.38641E-02 -4.84823E-01 -6 0 *********** SCCS-met-gln - 1 -4.46380E-01 -6.08000E-01 - 2 2.46235E-01 -1.08523E-01 - 3 -1.06118E-01 -1.18742E-01 - 4 -3.01210E-02 5.15472E-03 - 5 -6.29406E-02 -2.41803E-02 - 6 -3.16821E-02 -1.53858E-01 -6 0 *********** SCCS-met-asn - 1 -1.64359E-01 -8.16222E-01 - 2 3.04739E-01 3.79406E-01 - 3 -2.19302E-01 -2.04363E-02 - 4 1.28449E-01 2.00877E-02 - 5 -1.63667E-01 -2.19955E-02 - 6 5.76872E-02 -3.07047E-01 -6 0 *********** SCCS-met-glu - 1 -5.17605E-01 -6.19269E-01 - 2 2.62896E-01 -2.00396E-01 - 3 -1.34743E-01 -1.44076E-01 - 4 -7.10931E-02 -1.47989E-02 - 5 -7.87967E-02 -1.72038E-02 - 6 -3.32032E-02 -1.16833E-01 -6 0 *********** SCCS-met-asp - 1 -6.66296E-02 -6.86112E-01 - 2 5.20732E-01 3.34009E-01 - 3 -1.07526E-01 -9.95903E-02 - 4 -2.40285E-02 1.73802E-01 - 5 -2.58508E-02 3.07996E-02 - 6 -1.92849E-02 -3.65318E-01 -6 0 *********** SCCS-met-his - 1 -1.42119E-01 -9.00856E-01 - 2 1.26164E-01 3.57382E-01 - 3 -1.04021E-01 -3.53492E-02 - 4 4.59235E-03 5.78228E-03 - 5 -5.40533E-02 -5.38778E-02 - 6 -7.20234E-03 -3.37805E-01 -6 0 *********** SCCS-met-arg - 1 -4.22845E-01 -3.95052E-01 - 2 1.20234E-03 -2.85629E-01 - 3 -1.56866E-01 -1.12423E-01 - 4 -7.67059E-02 3.65577E-02 - 5 -8.52288E-02 -6.47195E-02 - 6 -2.38007E-02 -1.08320E-01 -6 0 *********** SCCS-met-lys - 1 -3.73678E-01 -4.04217E-01 - 2 3.05616E-02 -3.87928E-01 - 3 -1.72906E-01 -9.61810E-02 - 4 -6.25771E-02 4.14123E-02 - 5 -1.44767E-01 -5.24466E-02 - 6 -6.89935E-03 -6.03887E-02 -6 0 *********** SCCS-met-pro - 1 -7.94019E-01 4.73402E-01 - 2 -4.35125E-01 2.09023E+00 - 3 -5.15019E-01 4.09889E-01 - 4 -1.09590E-01 -3.32620E-01 - 5 -8.07757E-01 4.82847E-01 - 6 1.06730E-01 2.17904E-01 -6 0 *********** SCCS-phe-cys - 1 -4.77720E-01 -1.19189E+00 - 2 3.11049E-01 -1.32231E-01 - 3 -1.62767E-01 -1.17713E-01 - 4 -9.10289E-02 1.10568E-01 - 5 7.25370E-02 -1.11469E-01 - 6 -1.25959E-01 -3.76241E-01 -6 0 *********** SCCS-phe-met - 1 -4.22573E-01 -6.83855E-01 - 2 -5.47756E-02 -2.97389E-01 - 3 -1.71183E-01 -7.05160E-02 - 4 -7.23906E-02 6.75718E-02 - 5 -4.80395E-02 -6.30420E-02 - 6 -5.52961E-02 -1.50666E-01 -6 0 *********** SCCS-phe-phe - 1 -4.74883E-01 -7.56680E-01 - 2 -2.47371E-01 -2.61330E-01 - 3 -1.41954E-01 -7.87211E-02 - 4 7.56003E-03 5.40319E-02 - 5 -1.27301E-01 -7.02696E-02 - 6 -5.45888E-02 -1.77698E-01 -6 0 *********** SCCS-phe-ile - 1 -4.72150E-01 -8.60317E-01 - 2 -1.16033E-01 -3.55364E-01 - 3 -2.43430E-01 -5.53555E-02 - 4 -1.49856E-01 1.38837E-01 - 5 3.21433E-02 -4.26979E-02 - 6 -7.49414E-02 -1.86628E-01 -6 0 *********** SCCS-phe-leu - 1 -4.13339E-01 -5.63590E-01 - 2 -3.13046E-01 -5.65163E-01 - 3 -1.49460E-01 -5.38196E-02 - 4 -7.52139E-02 1.23860E-01 - 5 -1.11313E-01 -7.94510E-02 - 6 -1.98189E-02 -8.39389E-02 -6 0 *********** SCCS-phe-val - 1 -4.84643E-01 -7.05534E-01 - 2 -2.40577E-02 -5.07636E-01 - 3 -3.95941E-01 -5.36785E-03 - 4 -4.30410E-03 5.48310E-02 - 5 -2.01757E-01 9.60730E-03 - 6 3.83940E-02 8.12650E-03 -6 0 *********** SCCS-phe-trp - 1 -5.23208E-01 -7.69790E-01 - 2 -1.65588E-01 -1.60544E-01 - 3 -1.27467E-01 -9.48473E-02 - 4 -4.74938E-02 4.74844E-02 - 5 -8.51877E-02 -7.00972E-02 - 6 -5.28242E-02 -2.15356E-01 -6 0 *********** SCCS-phe-tyr - 1 -4.73067E-01 -7.53833E-01 - 2 -2.37343E-01 -2.20817E-01 - 3 -1.40242E-01 -1.20171E-01 - 4 -4.79766E-02 6.35251E-02 - 5 -7.93764E-02 -7.81519E-02 - 6 -6.02793E-02 -2.24916E-01 -6 0 *********** SCCS-phe-ala - 1 -1.16121E-01 -6.23136E-01 - 2 1.71710E-01 -5.45137E-01 - 3 -2.45494E-01 -4.47752E-02 - 4 -1.14405E-01 4.81874E-02 - 5 -2.21757E-02 -4.14914E-03 - 6 -4.54070E-02 1.41510E-02 -6 0 *********** SCCS-phe-gly +4 0 *********** SCCS-met-thr + 1 5.08255E-01 -2.52922E-01 + 2 -4.50710E-02 -2.69872E-02 + 3 -1.48451E-02 -1.40399E-02 + 4 4.39034E-03 -1.89867E-02 +4 0 *********** SCCS-met-ser + 1 8.01001E-01 -4.95313E-02 + 2 9.72315E-02 -9.47434E-02 + 3 6.93740E-02 -4.24953E-02 + 4 5.18705E-02 -1.18763E-02 +4 0 *********** SCCS-met-gln + 1 5.01149E-01 -2.69021E-01 + 2 -2.49395E-02 -4.99726E-02 + 3 -1.56056E-02 -2.12705E-02 + 4 -7.22647E-03 -1.64211E-02 +4 0 *********** SCCS-met-asn + 1 6.73569E-01 1.52099E-02 + 2 7.13503E-02 -6.74262E-02 + 3 3.90477E-02 -1.39945E-02 + 4 2.52162E-02 3.59290E-03 +4 0 *********** SCCS-met-glu + 1 5.25931E-01 -3.25302E-01 + 2 -3.29368E-02 -5.37539E-02 + 3 -1.90438E-02 -2.32002E-02 + 4 -9.20583E-03 -1.93397E-02 +4 0 *********** SCCS-met-asp + 1 7.14424E-01 1.99294E-02 + 2 9.11002E-02 -6.60162E-02 + 3 4.52199E-02 -1.28745E-02 + 4 3.06190E-02 5.71878E-03 +4 0 *********** SCCS-met-his + 1 6.48672E-01 3.96519E-02 + 2 9.07352E-02 -5.93949E-02 + 3 3.52519E-02 1.88478E-03 + 4 2.44209E-02 1.78793E-02 +4 0 *********** SCCS-met-arg + 1 3.07539E-01 -3.33991E-01 + 2 -2.38728E-02 1.77764E-02 + 3 -2.32994E-03 6.48369E-03 + 4 -6.48227E-03 -1.82843E-03 +4 0 *********** SCCS-met-lys + 1 2.74243E-01 -3.17318E-01 + 2 -3.79758E-02 3.83663E-02 + 3 3.07022E-03 1.29550E-02 + 4 -1.17798E-02 -9.80492E-04 +4 0 *********** SCCS-met-pro + 1 8.53443E-01 6.32717E-04 + 2 1.54723E-01 -9.89519E-02 + 3 1.33621E-01 -3.85601E-02 + 4 1.13225E-01 2.03647E-02 +4 0 *********** SCCS-phe-cys + 1 6.17912E-01 4.08053E-02 + 2 8.03708E-02 -1.78292E-01 + 3 -4.69639E-02 -4.27914E-02 + 4 -1.76101E-02 4.81626E-02 +4 0 *********** SCCS-phe-met + 1 4.00919E-01 -1.33434E-01 + 2 -8.47991E-02 -1.11941E-01 + 3 -6.60895E-02 3.54194E-02 + 4 -2.32957E-02 -4.88659E-03 +4 0 *********** SCCS-phe-phe + 1 3.70355E-01 -2.13805E-01 + 2 -1.33203E-01 -6.44535E-02 + 3 -2.38403E-02 5.51917E-02 + 4 -4.77525E-02 3.66054E-02 +4 0 *********** SCCS-phe-ile + 1 4.83527E-01 -1.13031E-01 + 2 -5.50937E-02 -1.64700E-01 + 3 -1.21456E-01 4.46557E-03 + 4 -4.47308E-03 -2.79464E-02 +4 0 *********** SCCS-phe-leu + 1 3.30503E-01 -2.51950E-01 + 2 -1.85358E-01 -7.54903E-02 + 3 -8.18024E-03 9.43208E-02 + 4 -4.27669E-02 -1.78173E-02 +4 0 *********** SCCS-phe-val + 1 4.61384E-01 -1.89805E-01 + 2 -1.19066E-01 -1.67802E-01 + 3 -9.11416E-02 5.00339E-02 + 4 -2.91337E-02 -4.54035E-02 +4 0 *********** SCCS-phe-trp + 1 4.21300E-01 -1.36878E-01 + 2 -6.85968E-02 -7.57692E-02 + 3 -7.08461E-02 5.92965E-02 + 4 -2.27440E-02 -1.34410E-03 +4 0 *********** SCCS-phe-tyr + 1 3.56633E-01 -2.11338E-01 + 2 -1.21404E-01 -4.96290E-02 + 3 -2.81706E-02 4.66030E-02 + 4 -3.18445E-02 3.78772E-02 +4 0 *********** SCCS-phe-ala + 1 3.36910E-01 -6.87199E-02 + 2 -8.07815E-02 -1.92038E-01 + 3 -1.00267E-01 3.43753E-02 + 4 5.43754E-02 -3.09258E-02 +4 0 *********** SCCS-phe-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-phe-thr - 1 -3.97080E-01 -6.86184E-01 - 2 1.81891E-01 -5.52630E-01 - 3 -3.83171E-01 -1.08834E-01 - 4 -6.45258E-03 -5.66500E-02 - 5 -2.73262E-01 -1.94285E-02 - 6 1.35721E-02 3.65688E-02 -6 0 *********** SCCS-phe-ser - 1 -6.23725E-01 -1.58496E+00 - 2 6.98394E-01 -1.07993E-01 - 3 -1.95352E-01 -9.47647E-02 - 4 1.90337E-02 -2.63999E-02 - 5 -1.09746E-01 -9.80081E-02 - 6 3.15061E-02 -3.43566E-01 -6 0 *********** SCCS-phe-gln - 1 -4.98920E-01 -8.30863E-01 - 2 6.35253E-02 -1.61680E-01 - 3 -8.81663E-02 -1.20723E-01 - 4 -1.26542E-02 1.38600E-02 - 5 -2.27741E-02 -9.09493E-02 - 6 -5.06644E-02 -2.34981E-01 -6 0 *********** SCCS-phe-asn - 1 4.97500E-02 -1.09296E+00 - 2 2.36387E-01 2.72975E-01 - 3 -2.96556E-02 -1.56050E-01 - 4 -4.47871E-02 3.28199E-02 - 5 -3.03638E-02 -6.34265E-02 - 6 -5.35005E-02 -4.25285E-01 -6 0 *********** SCCS-phe-glu - 1 -5.96593E-01 -8.89185E-01 - 2 2.08404E-02 -2.69112E-01 - 3 -1.15377E-01 -1.13473E-01 - 4 -4.24806E-02 1.99648E-02 - 5 -2.88386E-02 -8.00633E-02 - 6 -5.70793E-02 -2.07468E-01 -6 0 *********** SCCS-phe-asp - 1 1.85776E-01 -9.15278E-01 - 2 5.52340E-01 1.33137E-01 - 3 -4.57073E-02 -2.46623E-01 - 4 -2.56981E-02 1.00929E-01 - 5 6.63062E-02 -8.89455E-02 - 6 -7.99884E-02 -4.58913E-01 -6 0 *********** SCCS-phe-his - 1 -7.96019E-02 -1.31776E+00 - 2 5.05884E-02 1.85026E-01 - 3 -1.38229E-01 -4.13929E-02 - 4 -3.28063E-02 3.43186E-02 - 5 -9.41024E-02 -5.25009E-02 - 6 -5.40753E-02 -3.73950E-01 -6 0 *********** SCCS-phe-arg - 1 -4.74505E-01 -5.40996E-01 - 2 -1.39061E-01 -2.91173E-01 - 3 -1.99127E-01 -4.48236E-02 - 4 1.33532E-02 3.44437E-02 - 5 -1.42821E-01 -4.41293E-02 - 6 -1.80308E-02 -8.02370E-02 -6 0 *********** SCCS-phe-lys - 1 -4.21541E-01 -5.20319E-01 - 2 -1.63285E-01 -3.82184E-01 - 3 -1.58106E-01 -9.39399E-02 - 4 -1.08373E-01 1.26981E-01 - 5 -2.23846E-02 -7.85287E-02 - 6 -5.73183E-02 -1.56062E-01 -6 0 *********** SCCS-phe-pro - 1 -2.15318E+00 -2.86309E-02 - 2 -3.82770E-01 3.15290E+00 - 3 4.87991E-01 3.49936E-01 - 4 -7.52288E-01 -2.73225E-01 - 5 -6.95114E-01 4.22811E-01 - 6 2.04513E-02 -3.22089E-01 -6 0 *********** SCCS-ile-cys - 1 -3.66362E-01 -4.37426E-01 - 2 5.37390E-01 2.32705E-02 - 3 -1.02074E-01 -9.60693E-02 - 4 5.71536E-02 -1.07946E-02 - 5 -5.55116E-02 -2.29703E-02 - 6 -3.24376E-03 -1.40591E-01 -6 0 *********** SCCS-ile-met - 1 -3.39501E-01 -2.68760E-01 - 2 1.01068E-01 -2.90853E-01 - 3 -1.24444E-01 -1.24910E-01 - 4 -5.88246E-02 2.94906E-02 - 5 -1.04711E-01 -5.10055E-02 - 6 -2.92503E-02 -7.37541E-02 -6 0 *********** SCCS-ile-phe - 1 -3.21982E-01 -2.59359E-01 - 2 -1.05171E-01 -3.01575E-01 - 3 -1.76793E-01 -1.60188E-01 - 4 -3.55047E-02 5.60801E-02 - 5 -1.23136E-01 -3.46645E-02 - 6 -2.66364E-02 -9.10756E-02 -6 0 *********** SCCS-ile-ile - 1 -3.81223E-01 -3.03959E-01 - 2 1.29061E-01 -2.93015E-01 - 3 -1.17933E-01 -8.36166E-02 - 4 -7.92858E-02 2.23016E-02 - 5 -1.33755E-01 -5.44812E-02 - 6 -3.00558E-02 -6.06688E-02 -6 0 *********** SCCS-ile-leu - 1 -3.71001E-01 -9.55315E-02 - 2 -2.04756E-01 -4.16649E-01 - 3 -6.86485E-02 -2.98134E-01 - 4 -1.73242E-01 1.66972E-01 - 5 -9.39167E-03 -8.75446E-02 - 6 -9.43430E-02 -2.09801E-01 -6 0 *********** SCCS-ile-val - 1 -3.54833E-01 -2.39039E-01 - 2 4.45292E-02 -4.47911E-01 - 3 -1.30083E-01 -1.30964E-01 - 4 -3.10455E-02 5.29424E-02 - 5 -2.01350E-01 -2.40452E-02 - 6 6.12922E-03 -1.53781E-02 -6 0 *********** SCCS-ile-trp - 1 -3.65137E-01 -3.14193E-01 - 2 9.27431E-02 -2.27563E-01 - 3 -1.27390E-01 -1.08860E-01 - 4 -5.24822E-02 3.74832E-02 - 5 -9.38747E-02 -4.82880E-02 - 6 -2.91066E-02 -1.00919E-01 -6 0 *********** SCCS-ile-tyr - 1 -3.29671E-01 -2.61676E-01 - 2 -1.08412E-01 -2.83339E-01 - 3 -1.97386E-01 -1.50580E-01 - 4 2.71883E-03 5.42508E-02 - 5 -1.39960E-01 -2.37462E-02 - 6 -2.27496E-02 -8.50223E-02 -6 0 *********** SCCS-ile-ala - 1 -4.78099E-01 -2.24743E-01 - 2 2.44743E-01 -2.07951E-01 - 3 2.35548E-02 -2.81703E-01 - 4 -2.51433E-01 1.48554E-01 - 5 1.38615E-01 -1.28752E-01 - 6 -1.44817E-01 -3.15873E-01 -6 0 *********** SCCS-ile-gly +4 0 *********** SCCS-phe-thr + 1 4.82970E-01 -9.10727E-02 + 2 -5.58281E-02 -1.57682E-01 + 3 -1.33460E-01 -6.99795E-03 + 4 2.48573E-02 -7.19938E-02 +4 0 *********** SCCS-phe-ser + 1 7.61323E-01 9.17861E-02 + 2 2.06520E-01 -1.99787E-01 + 3 4.29281E-02 -8.32855E-02 + 4 1.72165E-02 4.10619E-02 +4 0 *********** SCCS-phe-gln + 1 4.86846E-01 -1.05888E-01 + 2 -3.94640E-02 -1.43621E-01 + 3 -1.07811E-01 2.13469E-02 + 4 -4.22265E-03 -2.88818E-02 +4 0 *********** SCCS-phe-asn + 1 6.17192E-01 1.32884E-01 + 2 2.11050E-01 -1.43871E-01 + 3 -3.77821E-02 -7.12819E-02 + 4 2.23335E-02 5.71418E-02 +4 0 *********** SCCS-phe-glu + 1 5.12548E-01 -1.55228E-01 + 2 -7.80945E-02 -1.54708E-01 + 3 -1.17487E-01 3.69667E-02 + 4 4.81689E-03 -2.57806E-02 +4 0 *********** SCCS-phe-asp + 1 6.54725E-01 1.36981E-01 + 2 2.27435E-01 -1.56591E-01 + 3 -1.76645E-02 -8.60832E-02 + 4 2.41417E-02 4.79527E-02 +4 0 *********** SCCS-phe-his + 1 5.71382E-01 1.65067E-01 + 2 2.21862E-01 -1.03689E-01 + 3 7.14090E-03 -1.05914E-01 + 4 1.86059E-02 4.81888E-02 +4 0 *********** SCCS-phe-arg + 1 3.46205E-01 -2.19591E-01 + 2 -1.23250E-01 -6.09198E-02 + 3 -3.07295E-02 6.26693E-02 + 4 -2.18389E-02 -3.92536E-04 +4 0 *********** SCCS-phe-lys + 1 3.12189E-01 -2.08352E-01 + 2 -1.38776E-01 -7.42432E-02 + 3 -2.46965E-02 6.30946E-02 + 4 -2.00432E-02 -2.35017E-03 +4 0 *********** SCCS-phe-pro + 1 5.75671E-01 1.88566E-01 + 2 1.73271E-01 -2.03893E-01 + 3 -4.52139E-02 -2.19582E-01 + 4 1.30494E-01 1.14331E-01 +4 0 *********** SCCS-ile-cys + 1 8.12861E-01 -3.96504E-03 + 2 -4.19983E-02 -1.84176E-01 + 3 2.24503E-02 -1.66688E-01 + 4 1.95631E-02 -1.59739E-02 +4 0 *********** SCCS-ile-met + 1 5.06126E-01 -1.90924E-01 + 2 -1.04465E-01 5.08062E-02 + 3 -4.34139E-02 -8.62438E-03 + 4 2.80063E-03 -1.68203E-02 +4 0 *********** SCCS-ile-phe + 1 4.61933E-01 -2.73111E-01 + 2 -4.71593E-02 1.06871E-01 + 3 -4.16029E-02 3.21457E-02 + 4 -2.32600E-02 -2.22548E-02 +4 0 *********** SCCS-ile-ile + 1 6.43631E-01 -1.58904E-01 + 2 -1.37423E-01 -2.45357E-02 + 3 -4.92316E-02 -4.74913E-02 + 4 8.06138E-03 -1.35900E-02 +4 0 *********** SCCS-ile-leu + 1 4.08520E-01 -3.13005E-01 + 2 -1.27566E-01 1.49512E-01 + 3 -6.34900E-02 3.46685E-02 + 4 -9.06413E-03 -3.52161E-02 +4 0 *********** SCCS-ile-val + 1 5.49852E-01 -2.38227E-01 + 2 -1.86617E-01 6.55581E-02 + 3 -8.85027E-02 -2.08951E-03 + 4 2.05440E-02 -1.84654E-02 +4 0 *********** SCCS-ile-trp + 1 5.56619E-01 -2.29250E-01 + 2 -7.23091E-02 2.04708E-02 + 3 -5.42306E-02 -1.94723E-02 + 4 -1.19046E-02 -1.59240E-02 +4 0 *********** SCCS-ile-tyr + 1 4.49078E-01 -2.74446E-01 + 2 -2.55459E-02 9.15112E-02 + 3 -2.72392E-02 2.83834E-02 + 4 -1.70035E-02 -1.89771E-02 +4 0 *********** SCCS-ile-ala + 1 4.03565E-01 -9.73049E-02 + 2 -1.65085E-01 5.69215E-02 + 3 -2.98332E-02 -3.68601E-02 + 4 5.11142E-02 -3.60853E-03 +4 0 *********** SCCS-ile-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-ile-thr - 1 -3.19331E-01 -2.78129E-01 - 2 2.64859E-01 -3.68305E-01 - 3 -9.64321E-02 -4.17280E-02 - 4 -1.00414E-01 -6.24471E-02 - 5 -7.11982E-02 -5.01324E-02 - 6 -5.10848E-02 5.66547E-02 -6 0 *********** SCCS-ile-ser - 1 -4.69377E-01 -4.72659E-01 - 2 8.40766E-01 2.99629E-03 - 3 -1.17410E-01 -1.33685E-01 - 4 1.58318E-01 -4.26942E-03 - 5 -6.33359E-02 -3.32984E-02 - 6 3.23217E-02 -1.78609E-01 -6 0 *********** SCCS-ile-gln - 1 -4.06047E-01 -3.29706E-01 - 2 3.02080E-01 -1.95983E-01 - 3 -1.17195E-01 -8.51338E-02 - 4 9.16907E-03 -1.65888E-03 - 5 -9.67471E-02 -4.13248E-02 - 6 -6.74363E-03 -6.95093E-02 -6 0 *********** SCCS-ile-asn - 1 -3.91779E-01 -5.68894E-01 - 2 3.97636E-01 3.66844E-01 - 3 -6.26444E-02 -8.34805E-03 - 4 5.59487E-02 9.99808E-02 - 5 -2.22813E-02 -3.30375E-02 - 6 -1.89595E-02 -3.19876E-01 -6 0 *********** SCCS-ile-glu - 1 -4.17017E-01 -3.24561E-01 - 2 2.90040E-01 -2.87396E-01 - 3 -1.31230E-01 -1.00111E-01 - 4 -1.75487E-02 -1.67929E-02 - 5 -1.12516E-01 -4.33961E-02 - 6 -1.68652E-02 -3.99147E-02 -6 0 *********** SCCS-ile-asp - 1 -3.43233E-01 -4.49234E-01 - 2 5.34913E-01 2.02793E-01 - 3 -6.84339E-02 2.38160E-02 - 4 1.32494E-01 3.19377E-02 - 5 -8.10469E-02 1.40293E-02 - 6 4.47311E-02 -1.41734E-01 -6 0 *********** SCCS-ile-his - 1 -4.82226E-01 -5.88413E-01 - 2 3.76655E-01 2.75091E-01 - 3 -8.24065E-02 -2.68400E-02 - 4 4.22172E-02 4.80822E-02 - 5 -5.39495E-02 -3.96245E-02 - 6 -2.79295E-02 -2.68305E-01 -6 0 *********** SCCS-ile-arg - 1 -3.29820E-01 -2.07717E-01 - 2 -6.96591E-02 -3.11345E-01 - 3 -1.08863E-01 -1.46964E-01 - 4 -7.83059E-02 8.99063E-02 - 5 -7.90597E-02 -5.03337E-02 - 6 -5.35145E-02 -1.07962E-01 -6 0 *********** SCCS-ile-lys - 1 -3.26846E-01 -1.68690E-01 - 2 -8.62982E-02 -3.42839E-01 - 3 -1.09530E-01 -1.95703E-01 - 4 -1.01321E-01 8.17160E-02 - 5 -7.61797E-02 -6.57440E-02 - 6 -5.80906E-02 -1.23863E-01 -6 0 *********** SCCS-ile-pro - 1 -8.95187E-01 -5.72347E-01 - 2 -3.05340E-02 2.28174E+00 - 3 -5.52865E-02 3.85467E-01 - 4 -6.72103E-01 3.19480E-01 - 5 -4.16920E-01 2.00371E-01 - 6 -2.31081E-01 -7.14821E-01 -6 0 *********** SCCS-leu-cys - 1 -2.49218E-01 -6.85998E-01 - 2 5.61460E-01 -4.98721E-03 - 3 -1.20421E-01 -1.18166E-01 - 4 8.35564E-02 -6.16545E-02 - 5 -1.69494E-01 -4.29556E-02 - 6 4.94242E-03 -1.71439E-01 -6 0 *********** SCCS-leu-met - 1 -2.90525E-01 -5.02697E-01 - 2 1.10917E-01 -3.42050E-01 - 3 -1.74279E-01 -7.40614E-02 - 4 -4.56289E-02 1.42436E-02 - 5 -9.91967E-02 -3.33844E-02 - 6 -2.45275E-02 -4.78671E-02 -6 0 *********** SCCS-leu-phe - 1 -3.12424E-01 -5.02028E-01 - 2 -1.38808E-01 -3.33835E-01 - 3 -1.35106E-01 -1.60210E-01 - 4 -1.23605E-01 9.06911E-02 - 5 -5.13431E-02 -8.65858E-02 - 6 -6.15301E-02 -1.87885E-01 -6 0 *********** SCCS-leu-ile - 1 -2.51806E-01 -6.13216E-01 - 2 1.52660E-01 -3.78317E-01 - 3 -2.73995E-01 -8.73092E-02 - 4 -4.51981E-02 -2.53193E-02 - 5 -1.94259E-01 -2.60557E-02 - 6 -1.81751E-02 -2.82477E-02 -6 0 *********** SCCS-leu-leu - 1 -3.36827E-01 -3.49138E-01 - 2 -1.33320E-01 -5.69843E-01 - 3 -1.56998E-01 -1.70189E-01 - 4 -1.11519E-01 9.50555E-02 - 5 -1.07886E-01 -6.89421E-02 - 6 -9.39830E-03 -7.95082E-02 -6 0 *********** SCCS-leu-val - 1 -3.48806E-01 -4.94846E-01 - 2 1.05186E-01 -4.83487E-01 - 3 -1.82596E-01 -1.31634E-01 - 4 -1.55232E-01 8.41925E-02 - 5 -7.07517E-03 -7.70740E-02 - 6 -8.90066E-02 -1.14378E-01 -6 0 *********** SCCS-leu-trp - 1 -3.28013E-01 -5.59379E-01 - 2 6.60342E-02 -2.55918E-01 - 3 -1.80637E-01 -7.39186E-02 - 4 -1.25598E-02 1.78130E-02 - 5 -1.31863E-01 -3.29401E-02 - 6 -1.20909E-02 -9.40927E-02 -6 0 *********** SCCS-leu-tyr - 1 -3.29662E-01 -5.10630E-01 - 2 -1.26164E-01 -2.60216E-01 - 3 -1.68906E-01 -1.35382E-01 - 4 -5.79898E-02 6.73397E-02 - 5 -8.35187E-02 -5.55666E-02 - 6 -4.04080E-02 -1.64084E-01 -6 0 *********** SCCS-leu-ala - 1 -3.49356E-01 -3.04182E-01 - 2 3.47609E-01 -4.74371E-01 - 3 -1.21154E-01 -5.30663E-02 - 4 -9.48709E-02 -6.71932E-03 - 5 -9.85826E-02 -4.98969E-02 - 6 -2.45818E-02 3.29046E-02 -6 0 *********** SCCS-leu-gly +4 0 *********** SCCS-ile-thr + 1 6.20201E-01 -1.51004E-01 + 2 -1.87224E-01 -2.62016E-02 + 3 -6.88780E-02 -4.57481E-02 + 4 2.01786E-02 -1.07393E-02 +4 0 *********** SCCS-ile-ser + 1 9.86260E-01 6.17463E-02 + 2 6.62327E-02 -2.73558E-01 + 3 1.10960E-01 -2.60774E-01 + 4 3.83570E-02 -4.73275E-02 +4 0 *********** SCCS-ile-gln + 1 6.33544E-01 -1.88461E-01 + 2 -1.11157E-01 -5.46044E-02 + 3 -6.63764E-02 -7.88378E-02 + 4 -2.90177E-04 -3.37399E-02 +4 0 *********** SCCS-ile-asn + 1 8.25454E-01 1.18023E-01 + 2 9.19552E-02 -1.26947E-01 + 3 1.45967E-01 -1.11375E-01 + 4 2.12906E-02 -9.23171E-03 +4 0 *********** SCCS-ile-glu + 1 6.72081E-01 -2.47902E-01 + 2 -1.35462E-01 -4.61728E-02 + 3 -1.02405E-01 -6.77087E-02 + 4 -6.17406E-03 -2.95507E-02 +4 0 *********** SCCS-ile-asp + 1 8.82886E-01 1.31154E-01 + 2 1.26880E-01 -1.35348E-01 + 3 1.68125E-01 -9.99270E-02 + 4 2.84089E-02 -1.18548E-02 +4 0 *********** SCCS-ile-his + 1 7.94558E-01 1.75521E-01 + 2 1.38135E-01 -1.15967E-01 + 3 1.67239E-01 -3.45828E-03 + 4 2.51629E-02 1.09876E-02 +4 0 *********** SCCS-ile-arg + 1 4.15725E-01 -3.00712E-01 + 2 -6.50785E-02 9.28036E-02 + 3 -3.20538E-02 2.66472E-02 + 4 -8.49279E-03 -1.49651E-02 +4 0 *********** SCCS-ile-lys + 1 3.86892E-01 -2.73636E-01 + 2 -1.12672E-01 1.29364E-01 + 3 -3.92998E-02 3.02353E-02 + 4 1.05440E-03 -2.13757E-02 +4 0 *********** SCCS-ile-pro + 1 1.10677E+00 1.63062E-01 + 2 1.50623E-01 -4.22318E-01 + 3 2.98202E-01 -2.99543E-01 + 4 1.21923E-01 -2.54283E-02 +4 0 *********** SCCS-leu-cys + 1 5.94172E-01 1.73408E-01 + 2 -4.73314E-02 -4.02620E-01 + 3 9.12043E-02 2.01775E-02 + 4 -1.81725E-02 4.15779E-02 +4 0 *********** SCCS-leu-met + 1 4.50214E-01 -4.84057E-02 + 2 -3.11550E-01 -6.43377E-02 + 3 -1.88595E-02 2.46353E-03 + 4 3.13201E-02 1.89536E-02 +4 0 *********** SCCS-leu-phe + 1 4.47533E-01 -7.27249E-02 + 2 -3.24192E-01 1.23022E-01 + 3 -1.38368E-02 -1.16926E-02 + 4 3.17776E-02 -2.62258E-02 +4 0 *********** SCCS-leu-ile + 1 5.38275E-01 -3.28620E-02 + 2 -3.61398E-01 -1.84453E-01 + 3 -1.26381E-03 -4.46188E-03 + 4 3.51930E-02 2.87682E-02 +4 0 *********** SCCS-leu-leu + 1 3.93440E-01 -1.90873E-01 + 2 -5.15508E-01 1.28112E-01 + 3 -3.48570E-02 -1.12793E-02 + 4 5.06812E-02 -1.16744E-02 +4 0 *********** SCCS-leu-val + 1 4.86868E-01 -7.00880E-02 + 2 -4.72459E-01 -1.31204E-01 + 3 -3.24814E-02 -2.39810E-02 + 4 5.04527E-02 3.87129E-02 +4 0 *********** SCCS-leu-trp + 1 4.99228E-01 -6.01644E-02 + 2 -2.56724E-01 -1.84632E-02 + 3 3.00625E-03 -6.97844E-03 + 4 3.48385E-02 4.33609E-04 +4 0 *********** SCCS-leu-tyr + 1 4.44213E-01 -7.33654E-02 + 2 -2.88693E-01 1.26663E-01 + 3 -1.36961E-02 -8.27957E-03 + 4 2.22349E-02 -1.54084E-02 +4 0 *********** SCCS-leu-ala + 1 3.52407E-01 9.90197E-03 + 2 -4.25254E-01 -2.87061E-01 + 3 -9.77948E-03 1.04495E-02 + 4 1.24345E-02 6.57671E-02 +4 0 *********** SCCS-leu-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-leu-thr - 1 -1.72571E-01 -5.54925E-01 - 2 3.17232E-01 -3.25933E-01 - 3 -2.07871E-01 -2.53780E-01 - 4 -1.41440E-01 -1.26154E-02 - 5 -5.92041E-02 -7.95712E-02 - 6 -1.01076E-01 -1.74839E-01 -6 0 *********** SCCS-leu-ser - 1 -4.74879E-01 -8.14550E-01 - 2 7.98263E-01 1.95635E-01 - 3 -6.60844E-03 -1.62053E-01 - 4 1.29202E-01 8.27874E-02 - 5 7.47400E-02 -4.48376E-02 - 6 1.40053E-02 -3.81815E-01 -6 0 *********** SCCS-leu-gln - 1 -3.25690E-01 -5.69581E-01 - 2 2.63441E-01 -2.11752E-01 - 3 -1.40460E-01 -5.26245E-02 - 4 4.25378E-02 1.66858E-02 - 5 -1.00321E-01 -2.63036E-02 - 6 4.44963E-03 -9.41635E-02 -6 0 *********** SCCS-leu-asn - 1 -2.26826E-01 -7.13740E-01 - 2 4.76870E-01 3.03841E-01 - 3 -1.07653E-01 9.54672E-03 - 4 1.51007E-01 2.03519E-02 - 5 -1.62452E-01 5.04810E-03 - 6 5.21187E-02 -2.25646E-01 -6 0 *********** SCCS-leu-glu - 1 -3.52949E-01 -5.96190E-01 - 2 2.60448E-01 -3.30297E-01 - 3 -1.72790E-01 -6.52391E-02 - 4 1.24512E-02 -1.77719E-02 - 5 -1.28543E-01 -3.04144E-02 - 6 -4.06654E-03 -4.01179E-02 -6 0 *********** SCCS-leu-asp - 1 -1.28529E-01 -5.77499E-01 - 2 6.22101E-01 1.47609E-01 - 3 -1.37239E-01 2.56708E-02 - 4 1.63598E-01 1.63447E-02 - 5 -1.24655E-01 -1.47705E-02 - 6 6.35426E-02 -1.50020E-01 -6 0 *********** SCCS-leu-his - 1 -2.64819E-01 -7.66118E-01 - 2 3.92361E-01 3.09038E-01 - 3 -1.28562E-01 -6.93224E-02 - 4 5.94849E-02 -7.13782E-03 - 5 -9.25568E-02 -2.07811E-02 - 6 1.15707E-02 -2.84113E-01 -6 0 *********** SCCS-leu-arg - 1 -3.42665E-01 -4.06661E-01 - 2 -4.60374E-02 -3.28852E-01 - 3 -1.47526E-01 -1.28543E-01 - 4 -9.79422E-02 8.55661E-02 - 5 -5.49528E-02 -5.43999E-02 - 6 -5.00766E-02 -1.28551E-01 -6 0 *********** SCCS-leu-lys - 1 -3.22036E-01 -3.94770E-01 - 2 6.92088E-03 -4.58561E-01 - 3 -1.71484E-01 -8.83143E-02 - 4 -4.55712E-02 8.21355E-02 - 5 -1.54150E-01 -4.61641E-02 - 6 5.99116E-03 -6.20385E-02 -6 0 *********** SCCS-leu-pro - 1 -1.69766E+01 -9.28976E-01 - 2 1.53398E+01 2.14294E+00 - 3 -1.53132E+01 8.50123E-01 - 4 1.49694E+01 -5.86703E-02 - 5 -1.64306E+01 6.05533E-01 - 6 7.77414E+00 2.44536E-01 -6 0 *********** SCCS-val-cys - 1 -5.08127E-01 -1.22833E+00 - 2 1.75422E-01 -2.31780E-01 - 3 -2.42711E-01 1.24791E-02 - 4 1.10213E-01 -4.72575E-02 - 5 -1.93504E-01 -4.47106E-02 - 6 7.72327E-03 -1.33976E-01 -6 0 *********** SCCS-val-met - 1 -4.67615E-01 -6.81299E-01 - 2 -1.14903E-01 -2.96704E-01 - 3 -1.64393E-01 -4.68767E-02 - 4 -4.51223E-02 5.96671E-02 - 5 -8.21649E-02 -6.74528E-02 - 6 -4.49196E-02 -1.36428E-01 -6 0 *********** SCCS-val-phe - 1 -5.66763E-01 -7.49695E-01 - 2 -2.74294E-01 -1.15026E-01 - 3 -1.50105E-01 -2.37182E-01 - 4 -1.49918E-01 1.65041E-01 - 5 4.24887E-02 -1.41044E-01 - 6 -1.49910E-01 -4.37427E-01 -6 0 *********** SCCS-val-ile - 1 -4.72304E-01 -8.97826E-01 - 2 -1.39904E-01 -3.21496E-01 - 3 -2.68467E-01 -9.37305E-03 - 4 -9.77386E-02 1.37961E-01 - 5 2.74672E-02 -6.24458E-02 - 6 -8.73308E-02 -1.95481E-01 -6 0 *********** SCCS-val-leu - 1 -4.99294E-01 -5.76277E-01 - 2 -2.66861E-01 -4.61833E-01 - 3 -1.98833E-01 -5.36916E-02 - 4 2.32649E-02 1.02889E-01 - 5 -1.94799E-01 -5.97384E-02 - 6 1.20541E-02 -8.75408E-02 -6 0 *********** SCCS-val-val - 1 -5.72548E-01 -7.22372E-01 - 2 -1.01544E-01 -3.29190E-01 - 3 -2.16137E-01 -1.70961E-01 - 4 -2.57871E-01 2.16216E-01 - 5 1.37429E-01 -8.07120E-02 - 6 -1.41239E-01 -3.08226E-01 -6 0 *********** SCCS-val-trp - 1 -5.73204E-01 -7.57398E-01 - 2 -1.10157E-01 -1.24961E-01 - 3 -1.30925E-01 -7.42745E-02 - 4 -4.72776E-02 6.88725E-03 - 5 -1.10282E-01 -3.03642E-02 - 6 -3.59409E-02 -1.58460E-01 -6 0 *********** SCCS-val-tyr - 1 -5.99614E-01 -7.19719E-01 - 2 -2.88389E-01 -4.15766E-02 - 3 -1.43902E-01 -1.91628E-01 - 4 -1.34170E-01 1.98232E-01 - 5 7.76092E-02 -1.30236E-01 - 6 -1.42821E-01 -4.50663E-01 -6 0 *********** SCCS-val-ala - 1 -4.04349E-01 -5.89275E-01 - 2 3.26142E-01 -5.36841E-01 - 3 -4.29884E-01 1.08914E-02 - 4 1.90257E-01 4.09288E-02 - 5 -3.21138E-01 2.87473E-02 - 6 1.37507E-01 7.66460E-02 -6 0 *********** SCCS-val-gly +4 0 *********** SCCS-leu-thr + 1 5.30410E-01 -3.02183E-02 + 2 -3.40930E-01 -2.50663E-01 + 3 -1.72778E-02 -3.12795E-02 + 4 6.50734E-03 4.50499E-02 +4 0 *********** SCCS-leu-ser + 1 6.43329E-01 2.88516E-01 + 2 1.45392E-01 -5.44840E-01 + 3 1.89139E-01 4.54212E-02 + 4 5.20574E-03 6.18441E-03 +4 0 *********** SCCS-leu-gln + 1 5.38355E-01 -9.84240E-03 + 2 -2.31182E-01 -2.17751E-01 + 3 4.74929E-02 -4.53414E-02 + 4 2.17601E-03 3.35150E-02 +4 0 *********** SCCS-leu-asn + 1 5.90026E-01 2.87928E-01 + 2 1.94468E-01 -4.17227E-01 + 3 1.25681E-01 4.82303E-02 + 4 -6.52887E-05 2.85218E-02 +4 0 *********** SCCS-leu-glu + 1 5.67262E-01 -4.93095E-02 + 2 -3.05894E-01 -1.96980E-01 + 3 3.23051E-02 -6.29242E-02 + 4 1.22491E-02 2.40107E-02 +4 0 *********** SCCS-leu-asp + 1 6.22202E-01 3.02516E-01 + 2 2.07573E-01 -4.31691E-01 + 3 1.27351E-01 4.61920E-02 + 4 -8.60483E-04 2.43449E-02 +4 0 *********** SCCS-leu-his + 1 5.86765E-01 2.88627E-01 + 2 2.35091E-01 -3.01746E-01 + 3 3.08047E-02 9.85179E-02 + 4 1.02471E-02 7.74650E-03 +4 0 *********** SCCS-leu-arg + 1 4.15115E-01 -1.37915E-01 + 2 -3.18066E-01 8.40315E-02 + 3 -2.25748E-02 1.54698E-02 + 4 2.14297E-02 -9.37111E-03 +4 0 *********** SCCS-leu-lys + 1 3.77420E-01 -1.69429E-01 + 2 -3.94650E-01 8.02192E-02 + 3 -4.51308E-02 8.84393E-03 + 4 2.97845E-02 2.48893E-03 +4 0 *********** SCCS-leu-pro + 1 7.16084E-01 2.99786E-01 + 2 1.86283E-01 -6.03837E-01 + 3 2.55575E-01 7.04726E-02 + 4 1.91405E-02 -4.06397E-03 +4 0 *********** SCCS-val-cys + 1 7.86466E-01 -4.29816E-03 + 2 -4.32969E-03 -2.08880E-01 + 3 8.92767E-02 -7.77737E-02 + 4 1.70589E-02 2.40084E-03 +4 0 *********** SCCS-val-met + 1 4.82523E-01 -1.71997E-01 + 2 -1.79550E-01 4.18869E-03 + 3 -4.20704E-02 1.06050E-02 + 4 5.12664E-03 -9.63187E-03 +4 0 *********** SCCS-val-phe + 1 4.51288E-01 -2.28428E-01 + 2 -1.51994E-01 1.02467E-01 + 3 -5.40453E-02 -6.33436E-04 + 4 -1.17698E-02 -6.75950E-03 +4 0 *********** SCCS-val-ile + 1 5.99794E-01 -1.49710E-01 + 2 -2.21716E-01 -1.00818E-01 + 3 -7.56670E-02 -4.49988E-02 + 4 2.23437E-02 1.38860E-04 +4 0 *********** SCCS-val-leu + 1 4.14638E-01 -2.61707E-01 + 2 -2.82127E-01 1.46116E-01 + 3 -5.38285E-02 4.44781E-02 + 4 9.79193E-03 -6.08394E-02 +4 0 *********** SCCS-val-val + 1 5.31517E-01 -2.21076E-01 + 2 -2.82958E-01 -2.56610E-02 + 3 -7.96155E-02 2.15670E-03 + 4 1.47594E-02 -2.10170E-02 +4 0 *********** SCCS-val-trp + 1 5.21376E-01 -1.78759E-01 + 2 -1.31968E-01 1.73530E-04 + 3 -5.86612E-02 -8.79356E-03 + 4 -4.52690E-03 -1.10914E-02 +4 0 *********** SCCS-val-tyr + 1 4.36795E-01 -2.36531E-01 + 2 -1.37645E-01 1.01878E-01 + 3 -5.17500E-02 -1.33638E-03 + 4 -1.13990E-02 -8.80492E-03 +4 0 *********** SCCS-val-ala + 1 4.02626E-01 1.40449E-02 + 2 -2.57620E-01 -1.04836E-01 + 3 -1.72425E-02 -4.38215E-03 + 4 6.62607E-02 1.47455E-02 +4 0 *********** SCCS-val-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-val-thr - 1 -3.48995E-01 -6.96045E-01 - 2 1.06333E-01 -4.36133E-01 - 3 -2.97050E-01 -1.37189E-01 - 4 -1.49435E-01 -5.41107E-04 - 5 -1.19870E-01 -2.70059E-02 - 6 -6.05371E-02 -6.72354E-02 -6 0 *********** SCCS-val-ser - 1 -8.11529E-01 -1.78847E+00 - 2 3.14178E-01 -1.76381E-01 - 3 -2.60278E-01 -2.46390E-01 - 4 -4.55604E-02 7.42253E-03 - 5 -1.02370E-01 -8.89302E-02 - 6 -7.15634E-02 -4.52371E-01 -6 0 *********** SCCS-val-gln - 1 -5.71382E-01 -8.23637E-01 - 2 5.13980E-02 -1.63906E-01 - 3 -1.10240E-01 -6.85517E-02 - 4 -2.23447E-02 -9.12615E-03 - 5 -8.15237E-02 -7.69131E-02 - 6 -5.42256E-02 -1.73653E-01 -6 0 *********** SCCS-val-asn - 1 -1.69305E-01 -1.12563E+00 - 2 3.32025E-01 8.51981E-02 - 3 -1.46261E-01 -8.61763E-02 - 4 4.97252E-02 9.93696E-02 - 5 -1.97415E-01 -7.82931E-02 - 6 3.50810E-02 -3.88527E-01 -6 0 *********** SCCS-val-glu - 1 -6.53174E-01 -8.94631E-01 - 2 -3.97347E-03 -2.46543E-01 - 3 -1.46293E-01 -5.22161E-02 - 4 -4.02746E-02 4.35529E-03 - 5 -1.04705E-01 -6.60692E-02 - 6 -4.56520E-02 -1.55539E-01 -6 0 *********** SCCS-val-asp - 1 3.77343E-02 -1.03201E+00 - 2 5.59251E-01 -1.04204E-01 - 3 -2.48617E-01 -3.11181E-01 - 4 -1.48392E-03 1.20016E-01 - 5 1.53107E-01 -1.30515E-01 - 6 -9.11765E-02 -4.89330E-01 -6 0 *********** SCCS-val-his - 1 -1.81605E-01 -1.35929E+00 - 2 4.77597E-02 1.95803E-01 - 3 -1.58777E-01 -8.74716E-02 - 4 -3.51418E-02 4.17012E-02 - 5 -5.43388E-02 -6.84646E-02 - 6 -5.66821E-02 -4.16107E-01 -6 0 *********** SCCS-val-arg - 1 -5.32337E-01 -4.97573E-01 - 2 -1.57505E-01 -2.14989E-01 - 3 -1.68156E-01 -6.54746E-02 - 4 -4.61937E-02 6.33402E-02 - 5 -1.03468E-01 -6.34401E-02 - 6 -4.42908E-02 -1.39737E-01 -6 0 *********** SCCS-val-lys - 1 -4.59219E-01 -5.37800E-01 - 2 -1.84523E-01 -3.46324E-01 - 3 -1.75077E-01 -4.43680E-02 - 4 -2.93453E-02 9.23726E-02 - 5 -1.16393E-01 -6.40328E-02 - 6 -1.80163E-02 -1.13905E-01 -6 0 *********** SCCS-val-pro - 1 -2.41642E+00 2.08252E+00 - 2 2.76103E-01 2.43649E+00 - 3 -7.14083E-01 -4.46788E-01 - 4 -7.05393E-01 7.99817E-01 - 5 4.02375E-02 -1.54129E-01 - 6 -4.87454E-01 -1.36105E+00 -6 0 *********** SCCS-trp-cys - 1 -4.48284E-01 -1.18396E+00 - 2 1.44145E-01 -2.24227E-01 - 3 -1.91893E-01 -9.55712E-02 - 4 -2.53007E-02 3.93433E-02 - 5 -4.14547E-02 -5.83266E-02 - 6 -5.43771E-02 -2.60738E-01 -6 0 *********** SCCS-trp-met - 1 -4.64991E-01 -6.70876E-01 - 2 -7.03091E-02 -2.49665E-01 - 3 -1.58999E-01 -7.11774E-02 - 4 -8.07247E-02 7.24877E-02 - 5 -4.97798E-02 -7.04688E-02 - 6 -5.98883E-02 -1.75993E-01 -6 0 *********** SCCS-trp-phe - 1 -5.18748E-01 -7.41114E-01 - 2 -2.20139E-01 -1.87387E-01 - 3 -1.32501E-01 -1.60661E-01 - 4 -7.45539E-02 9.89325E-02 - 5 -3.23087E-02 -7.22612E-02 - 6 -8.61964E-02 -2.74166E-01 -6 0 *********** SCCS-trp-ile - 1 -5.17656E-01 -8.52654E-01 - 2 -1.06775E-01 -2.26708E-01 - 3 -2.24799E-01 -8.46696E-02 - 4 -1.33455E-01 1.50851E-01 - 5 3.58038E-02 -5.96966E-02 - 6 -8.56653E-02 -2.63603E-01 -6 0 *********** SCCS-trp-leu - 1 -4.73686E-01 -6.08987E-01 - 2 -2.28889E-01 -4.41430E-01 - 3 -2.37775E-01 -4.53232E-02 - 4 2.39357E-02 7.37284E-02 - 5 -2.10380E-01 -4.42244E-02 - 6 2.31318E-02 -6.58227E-02 -6 0 *********** SCCS-trp-val - 1 -5.21572E-01 -7.40083E-01 - 2 -1.01166E-01 -2.86204E-01 - 3 -1.99181E-01 -1.62018E-01 - 4 -1.86917E-01 1.99988E-01 - 5 6.75405E-02 -5.62877E-02 - 6 -1.18237E-01 -2.95003E-01 -6 0 *********** SCCS-trp-trp - 1 -5.54205E-01 -7.54113E-01 - 2 -1.43472E-01 -1.09025E-01 - 3 -1.44082E-01 -6.62824E-02 - 4 -1.89042E-02 3.00530E-02 - 5 -1.20752E-01 -5.50070E-02 - 6 -3.24228E-02 -1.93303E-01 -6 0 *********** SCCS-trp-tyr - 1 -5.47196E-01 -7.52212E-01 - 2 -2.28131E-01 -1.27066E-01 - 3 -1.42024E-01 -2.21094E-01 - 4 -1.07429E-01 1.29316E-01 - 5 4.17529E-02 -1.18433E-01 - 6 -1.12539E-01 -3.85618E-01 -6 0 *********** SCCS-trp-ala - 1 -2.18613E-01 -6.45344E-01 - 2 2.30947E-01 -4.63063E-01 - 3 -3.38638E-01 -3.67520E-02 - 4 7.39973E-02 2.36394E-03 - 5 -2.66254E-01 -1.64697E-02 - 6 7.17476E-02 1.94584E-02 -6 0 *********** SCCS-trp-gly +4 0 *********** SCCS-val-thr + 1 5.86762E-01 -1.46511E-01 + 2 -2.13679E-01 -1.03577E-01 + 3 -7.94667E-02 -4.83725E-02 + 4 2.09928E-02 -4.62998E-03 +4 0 *********** SCCS-val-ser + 1 1.04735E+00 4.99137E-02 + 2 2.14269E-01 -3.39805E-01 + 3 2.44740E-01 -8.40160E-02 + 4 5.29428E-02 -4.33972E-02 +4 0 *********** SCCS-val-gln + 1 6.13296E-01 -1.73183E-01 + 2 -1.26476E-01 -1.28614E-01 + 3 -3.71179E-02 -7.86053E-02 + 4 1.04799E-02 -2.01331E-02 +4 0 *********** SCCS-val-asn + 1 8.04143E-01 1.57745E-01 + 2 1.82443E-01 -2.61981E-01 + 3 9.86430E-02 -3.13450E-02 + 4 4.11567E-02 1.32916E-02 +4 0 *********** SCCS-val-glu + 1 6.46327E-01 -2.34941E-01 + 2 -1.66375E-01 -1.21363E-01 + 3 -6.35693E-02 -8.08871E-02 + 4 9.52973E-03 -2.25330E-02 +4 0 *********** SCCS-val-asp + 1 8.60112E-01 1.77381E-01 + 2 2.19171E-01 -2.83089E-01 + 3 1.35769E-01 -5.49904E-02 + 4 3.53350E-02 1.97050E-03 +4 0 *********** SCCS-val-his + 1 7.50465E-01 2.17826E-01 + 2 2.31690E-01 -2.13623E-01 + 3 1.08163E-01 4.23888E-03 + 4 1.00893E-02 4.01857E-02 +4 0 *********** SCCS-val-arg + 1 4.10847E-01 -2.63199E-01 + 2 -1.51817E-01 6.81096E-02 + 3 -3.92104E-02 2.09606E-02 + 4 1.06147E-02 -1.12527E-02 +4 0 *********** SCCS-val-lys + 1 3.76811E-01 -2.56016E-01 + 2 -2.25150E-01 1.08778E-01 + 3 -4.37858E-02 5.46755E-02 + 4 8.88439E-03 -2.55896E-02 +4 0 *********** SCCS-val-pro + 1 1.03436E+00 1.00714E-01 + 2 1.86406E-01 -4.96539E-01 + 3 2.62543E-01 -3.07019E-01 + 4 8.02174E-02 -9.14531E-02 +4 0 *********** SCCS-trp-cys + 1 4.85138E-01 -1.82979E-01 + 2 1.96020E-01 6.48263E-02 + 3 -2.52414E-02 -8.54147E-02 + 4 7.93224E-03 1.31628E-02 +4 0 *********** SCCS-trp-met + 1 2.48041E-01 -2.84325E-01 + 2 1.30070E-01 -1.01583E-01 + 3 -3.33324E-02 -1.77276E-02 + 4 -3.97627E-03 -6.68479E-03 +4 0 *********** SCCS-trp-phe + 1 2.19398E-01 -3.43636E-01 + 2 7.09310E-02 -1.59341E-01 + 3 -3.49108E-02 1.35400E-02 + 4 -1.17105E-02 2.68615E-03 +4 0 *********** SCCS-trp-ile + 1 3.39621E-01 -3.07163E-01 + 2 1.91920E-01 -1.12493E-01 + 3 -3.90083E-02 -2.87568E-02 + 4 5.73771E-04 -1.45520E-02 +4 0 *********** SCCS-trp-leu + 1 1.92352E-01 -3.39104E-01 + 2 1.12441E-01 -1.87719E-01 + 3 -2.48803E-02 5.17637E-03 + 4 -2.43256E-02 -1.13261E-02 +4 0 *********** SCCS-trp-val + 1 3.04400E-01 -3.17984E-01 + 2 1.79017E-01 -1.32345E-01 + 3 -3.70638E-02 -1.81856E-02 + 4 3.47239E-03 -1.33026E-02 +4 0 *********** SCCS-trp-trp + 1 2.43296E-01 -3.18081E-01 + 2 1.06406E-01 -1.38401E-01 + 3 -3.34627E-02 -1.13739E-03 + 4 -4.60639E-03 2.78278E-03 +4 0 *********** SCCS-trp-tyr + 1 2.07853E-01 -3.39702E-01 + 2 6.52886E-02 -1.46562E-01 + 3 -2.61363E-02 1.94548E-02 + 4 -1.14587E-02 1.22331E-03 +4 0 *********** SCCS-trp-ala + 1 2.88980E-01 -1.77235E-01 + 2 2.16084E-01 -1.60516E-02 + 3 4.02341E-04 -4.80763E-02 + 4 1.04394E-02 -4.60249E-02 +4 0 *********** SCCS-trp-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-trp-thr - 1 -3.73142E-01 -6.85240E-01 - 2 6.95429E-02 -4.04444E-01 - 3 -2.94958E-01 -1.08692E-01 - 4 -6.88820E-02 8.37906E-03 - 5 -1.47169E-01 -1.16512E-02 - 6 -1.99472E-02 -5.45492E-02 -6 0 *********** SCCS-trp-ser - 1 -5.72191E-01 -1.73897E+00 - 2 3.75892E-01 -2.39716E-01 - 3 -1.60353E-01 -1.43903E-01 - 4 1.14520E-01 -3.34018E-02 - 5 -2.12776E-01 1.55122E-02 - 6 9.41949E-03 -2.49871E-01 -6 0 *********** SCCS-trp-gln - 1 -5.32836E-01 -8.20032E-01 - 2 2.87967E-02 -1.20752E-01 - 3 -1.28860E-01 -1.06653E-01 - 4 -5.02384E-02 2.43303E-02 - 5 -7.07573E-02 -6.81090E-02 - 6 -5.42439E-02 -2.27826E-01 -6 0 *********** SCCS-trp-asn - 1 9.80713E-02 -1.09128E+00 - 2 1.76599E-01 1.47477E-01 - 3 -4.67979E-02 -1.39269E-01 - 4 -4.23642E-02 3.16019E-02 - 5 -5.96547E-02 -4.35885E-02 - 6 -4.80702E-02 -3.58565E-01 -6 0 *********** SCCS-trp-glu - 1 -6.30771E-01 -8.83315E-01 - 2 -2.66606E-02 -2.04321E-01 - 3 -1.53341E-01 -8.88564E-02 - 4 -6.19404E-02 2.49300E-02 - 5 -8.18937E-02 -7.13081E-02 - 6 -6.16335E-02 -2.04751E-01 -6 0 *********** SCCS-trp-asp - 1 1.99860E-01 -9.37262E-01 - 2 5.05636E-01 4.91373E-02 - 3 -1.96814E-02 -2.81295E-01 - 4 -5.09498E-02 2.48404E-02 - 5 9.16954E-03 -1.10693E-01 - 6 -9.27262E-02 -4.23157E-01 -6 0 *********** SCCS-trp-his - 1 -4.56231E-02 -1.31960E+00 - 2 -1.11050E-02 1.24647E-01 - 3 -1.16496E-01 -3.67834E-02 - 4 -3.05527E-02 7.21364E-02 - 5 -6.13869E-02 -5.20078E-02 - 6 -6.34768E-02 -3.76992E-01 -6 0 *********** SCCS-trp-arg - 1 -5.22101E-01 -5.20351E-01 - 2 -1.09536E-01 -2.26795E-01 - 3 -2.02612E-01 -4.92539E-02 - 4 2.01571E-02 3.71938E-02 - 5 -1.56698E-01 -3.42874E-02 - 6 -1.18273E-02 -9.68762E-02 -6 0 *********** SCCS-trp-lys - 1 -4.28469E-01 -5.26256E-01 - 2 -1.85745E-01 -3.19636E-01 - 3 -1.69527E-01 -5.27355E-02 - 4 -5.07424E-02 7.21603E-02 - 5 -8.74315E-02 -5.31631E-02 - 6 -3.66357E-02 -1.01719E-01 -6 0 *********** SCCS-trp-pro - 1 -2.73361E+00 2.12664E+00 - 2 3.01098E-01 1.99547E+00 - 3 -1.32265E+00 -3.62459E-01 - 4 -1.18304E-01 -4.05155E-01 - 5 -3.58510E-01 -2.36804E-01 - 6 3.90217E-01 -4.15373E-01 -6 0 *********** SCCS-tyr-cys - 1 -3.87510E-01 -1.20833E+00 - 2 3.22669E-01 -3.57898E-02 - 3 -2.36645E-01 -1.33782E-01 - 4 -7.13273E-02 -2.07493E-04 - 5 1.15887E-01 -6.74428E-02 - 6 -1.18548E-01 -3.17289E-01 -6 0 *********** SCCS-tyr-met - 1 -4.11264E-01 -6.88410E-01 - 2 -4.33420E-02 -3.02846E-01 - 3 -1.72364E-01 -6.50718E-02 - 4 -7.02888E-02 5.70206E-02 - 5 -4.67840E-02 -5.79613E-02 - 6 -5.72579E-02 -1.35510E-01 -6 0 *********** SCCS-tyr-phe - 1 -4.91138E-01 -7.58770E-01 - 2 -1.96839E-01 -2.99334E-01 - 3 -2.40163E-01 -1.82708E-02 - 4 7.61872E-02 1.58644E-02 - 5 -2.20125E-01 -5.01634E-02 - 6 1.88156E-02 -8.41331E-02 -6 0 *********** SCCS-tyr-ile - 1 -4.48345E-01 -8.47062E-01 - 2 -1.12874E-01 -4.11658E-01 - 3 -2.70935E-01 -7.47193E-04 - 4 -1.07202E-01 1.04382E-01 - 5 -3.13915E-02 -1.35150E-02 - 6 -4.52254E-02 -9.23647E-02 -6 0 *********** SCCS-tyr-leu - 1 -4.21104E-01 -5.41405E-01 - 2 -2.78550E-01 -5.65247E-01 - 3 -1.46415E-01 -8.72502E-02 - 4 -1.27358E-01 1.43909E-01 - 5 -6.49960E-02 -8.22910E-02 - 6 -3.87224E-02 -1.12511E-01 -6 0 *********** SCCS-tyr-val - 1 -4.78476E-01 -7.27720E-01 - 2 -6.30069E-03 -5.21135E-01 - 3 -4.16647E-01 -5.69677E-03 - 4 -1.93008E-03 5.29606E-02 - 5 -2.20459E-01 1.79385E-03 - 6 5.22447E-02 4.32833E-03 -6 0 *********** SCCS-tyr-trp - 1 -5.09422E-01 -7.75589E-01 - 2 -1.67638E-01 -1.78565E-01 - 3 -1.28118E-01 -9.47470E-02 - 4 -5.30020E-02 4.44236E-02 - 5 -7.45042E-02 -7.53422E-02 - 6 -6.45105E-02 -2.13918E-01 -6 0 *********** SCCS-tyr-tyr - 1 -4.65337E-01 -7.60848E-01 - 2 -2.24418E-01 -2.26474E-01 - 3 -1.48839E-01 -8.45522E-02 - 4 -1.63466E-02 4.55127E-02 - 5 -1.14927E-01 -7.76143E-02 - 6 -5.74827E-02 -1.94198E-01 -6 0 *********** SCCS-tyr-ala - 1 -2.99193E-01 -6.31838E-01 - 2 3.13387E-01 -3.75316E-01 - 3 -2.08453E-01 -2.48901E-01 - 4 -2.53717E-01 1.93717E-01 - 5 1.93621E-01 -1.13822E-01 - 6 -1.80867E-01 -3.39802E-01 -6 0 *********** SCCS-tyr-gly +4 0 *********** SCCS-trp-thr + 1 3.33794E-01 -2.86700E-01 + 2 2.17694E-01 -9.80045E-02 + 3 -2.38907E-02 -2.66965E-02 + 4 8.30399E-03 -1.35058E-02 +4 0 *********** SCCS-trp-ser + 1 6.00894E-01 -1.14686E-01 + 2 2.16336E-01 1.32206E-01 + 3 -9.68653E-03 -9.15954E-02 + 4 9.12456E-03 1.96290E-02 +4 0 *********** SCCS-trp-gln + 1 3.15699E-01 -2.87964E-01 + 2 1.65908E-01 -6.56960E-02 + 3 -3.91986E-02 9.97324E-04 + 4 -1.62928E-03 -8.66838E-03 +4 0 *********** SCCS-trp-asn + 1 5.22114E-01 -6.16801E-02 + 2 1.43744E-01 1.28932E-01 + 3 3.34487E-02 -3.92939E-02 + 4 7.68923E-03 1.87095E-02 +4 0 *********** SCCS-trp-glu + 1 3.28314E-01 -3.32187E-01 + 2 1.84183E-01 -1.06422E-01 + 3 -4.84187E-02 2.23351E-03 + 4 -4.18345E-03 -1.77328E-02 +4 0 *********** SCCS-trp-asp + 1 5.60666E-01 -5.93245E-02 + 2 1.69393E-01 1.37331E-01 + 3 4.09960E-02 -3.79390E-02 + 4 1.43053E-02 1.99879E-02 +4 0 *********** SCCS-trp-his + 1 4.84972E-01 -5.97378E-02 + 2 1.22201E-01 1.14444E-01 + 3 3.44912E-02 -5.65853E-02 + 4 1.06022E-02 1.47781E-03 +4 0 *********** SCCS-trp-arg + 1 1.76449E-01 -3.23649E-01 + 2 7.61235E-02 -1.50410E-01 + 3 -3.06091E-02 2.92860E-03 + 4 -1.56412E-02 -3.18537E-03 +4 0 *********** SCCS-trp-lys + 1 1.56107E-01 -2.99490E-01 + 2 9.54620E-02 -1.43133E-01 + 3 -1.39722E-02 -2.58350E-03 + 4 -1.16648E-02 -9.91106E-03 +4 0 *********** SCCS-trp-pro + 1 5.68316E-01 -1.01008E-01 + 2 2.97583E-01 1.87430E-01 + 3 -1.19631E-02 -6.91847E-02 + 4 1.36279E-02 3.97384E-03 +4 0 *********** SCCS-tyr-cys + 1 5.55259E-01 2.14259E-02 + 2 1.98180E-01 -1.44708E-01 + 3 -1.37493E-01 -6.34694E-02 + 4 3.34960E-02 1.80364E-02 +4 0 *********** SCCS-tyr-met + 1 3.66448E-01 -1.23226E-01 + 2 -2.16214E-02 -1.63415E-01 + 3 -7.70080E-02 2.82162E-02 + 4 -2.89652E-02 -3.48982E-03 +4 0 *********** SCCS-tyr-phe + 1 3.32943E-01 -1.85915E-01 + 2 -9.74173E-02 -1.42315E-01 + 3 -4.09691E-02 1.02017E-01 + 4 -4.72429E-02 3.46750E-02 +4 0 *********** SCCS-tyr-ile + 1 4.47979E-01 -1.18184E-01 + 2 5.22640E-03 -2.12939E-01 + 3 -1.25254E-01 1.77613E-02 + 4 -1.89103E-02 -1.71523E-02 +4 0 *********** SCCS-tyr-leu + 1 3.19351E-01 -2.36058E-01 + 2 -1.48965E-01 -1.87933E-01 + 3 -4.73722E-02 9.45693E-02 + 4 -6.97518E-02 -3.99825E-03 +4 0 *********** SCCS-tyr-val + 1 4.20060E-01 -1.66880E-01 + 2 -3.05941E-02 -2.26764E-01 + 3 -1.12217E-01 4.12918E-02 + 4 -3.14988E-02 -3.87474E-02 +4 0 *********** SCCS-tyr-trp + 1 3.76306E-01 -1.38972E-01 + 2 -4.73139E-02 -1.34862E-01 + 3 -6.65524E-02 6.30932E-02 + 4 -2.29209E-02 1.68061E-02 +4 0 *********** SCCS-tyr-tyr + 1 3.23069E-01 -1.81659E-01 + 2 -9.14465E-02 -1.31407E-01 + 3 -2.79885E-02 1.00003E-01 + 4 -4.99827E-02 3.17112E-02 +4 0 *********** SCCS-tyr-ala + 1 3.31711E-01 -5.51802E-02 + 2 4.32172E-02 -2.29156E-01 + 3 -1.08502E-01 -7.32833E-02 + 4 1.58578E-02 -6.28907E-02 +4 0 *********** SCCS-tyr-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-tyr-thr - 1 -3.16814E-01 -6.97451E-01 - 2 1.55133E-01 -5.94716E-01 - 3 -2.72853E-01 -9.13668E-02 - 4 -6.74650E-02 -6.81674E-02 - 5 -1.45340E-01 -6.75570E-03 - 6 -2.25740E-02 6.24114E-02 -6 0 *********** SCCS-tyr-ser - 1 -4.65735E-01 -1.65446E+00 - 2 6.29907E-01 -3.57058E-02 - 3 -1.99004E-01 -1.10672E-01 - 4 5.91414E-02 -7.68924E-02 - 5 -4.37221E-02 3.22634E-03 - 6 -3.94049E-02 -2.63064E-01 -6 0 *********** SCCS-tyr-gln - 1 -4.81568E-01 -8.36739E-01 - 2 8.20154E-02 -1.63785E-01 - 3 -8.99512E-02 -1.02623E-01 - 4 -1.53615E-02 3.22598E-02 - 5 -4.60622E-02 -7.35226E-02 - 6 -5.11076E-02 -2.26461E-01 -6 0 *********** SCCS-tyr-asn - 1 5.78726E-02 -1.09556E+00 - 2 2.29505E-01 2.64977E-01 - 3 -3.09193E-02 -1.59758E-01 - 4 -4.56856E-02 4.84772E-02 - 5 -1.08984E-02 -7.35328E-02 - 6 -6.35265E-02 -4.42554E-01 -6 0 *********** SCCS-tyr-glu - 1 -5.73907E-01 -9.06378E-01 - 2 4.22463E-02 -2.62790E-01 - 3 -9.87536E-02 -1.02830E-01 - 4 -4.14298E-02 4.39334E-02 - 5 -3.73275E-02 -8.30798E-02 - 6 -6.52865E-02 -2.19827E-01 -6 0 *********** SCCS-tyr-asp - 1 2.60759E-01 -8.72925E-01 - 2 5.19523E-01 5.69634E-02 - 3 -4.90372E-02 -1.62750E-01 - 4 4.20601E-02 3.52954E-02 - 5 -3.15888E-02 -5.83981E-02 - 6 -2.37225E-02 -3.19141E-01 -6 0 *********** SCCS-tyr-his - 1 -6.01049E-02 -1.32350E+00 - 2 3.09132E-02 1.60375E-01 - 3 -1.51647E-01 -2.73955E-02 - 4 -2.43134E-02 4.27742E-02 - 5 -9.63423E-02 -5.10342E-02 - 6 -4.70408E-02 -3.60935E-01 -6 0 *********** SCCS-tyr-arg - 1 -4.50758E-01 -5.53968E-01 - 2 -1.38765E-01 -3.14012E-01 - 3 -1.83397E-01 -5.93655E-02 - 4 -7.39288E-03 4.95774E-02 - 5 -1.21274E-01 -4.60344E-02 - 6 -2.67240E-02 -9.33134E-02 -6 0 *********** SCCS-tyr-lys - 1 -4.13095E-01 -5.26386E-01 - 2 -1.53166E-01 -3.84123E-01 - 3 -1.63802E-01 -9.98995E-02 - 4 -1.04489E-01 1.25757E-01 - 5 -2.51877E-02 -6.26002E-02 - 6 -5.73001E-02 -1.52514E-01 -6 0 *********** SCCS-tyr-pro - 1 -2.22229E+00 -1.37740E-01 - 2 -4.87112E-01 3.08271E+00 - 3 3.45549E-01 3.56667E-01 - 4 -8.41963E-01 -1.17460E-01 - 5 -5.71056E-01 5.93003E-01 - 6 1.30769E-01 -2.77334E-01 -6 0 *********** SCCS-ala-cys - 1 -8.78004E-01 5.01767E-02 - 2 2.69999E-01 2.21404E-01 - 3 -1.07276E-01 -1.92933E-02 - 4 -7.20909E-02 7.56565E-02 - 5 -2.68208E-02 -2.07365E-02 - 6 -5.85231E-02 -1.47370E-01 -6 0 *********** SCCS-ala-met - 1 -5.35076E-01 3.07454E-01 - 2 7.63702E-02 -1.54725E-02 - 3 -3.61258E-02 -1.09351E-01 - 4 -5.43513E-02 8.28805E-02 - 5 -4.77047E-02 -4.50729E-02 - 6 -4.00031E-02 -9.37844E-02 -6 0 *********** SCCS-ala-phe - 1 -4.22387E-01 3.96474E-01 - 2 2.72607E-02 -9.27268E-02 - 3 -1.16746E-01 -1.38573E-01 - 4 -1.98630E-02 4.29344E-02 - 5 -9.92753E-02 -4.00815E-02 - 6 -2.44434E-02 -3.91092E-02 -6 0 *********** SCCS-ala-ile - 1 -6.08164E-01 3.76219E-01 - 2 1.74606E-02 -7.01888E-02 - 3 4.21442E-03 -9.67046E-02 - 4 -9.16231E-02 1.20748E-01 - 5 -2.44847E-02 -6.78150E-02 - 6 -4.86552E-02 -1.03992E-01 -6 0 *********** SCCS-ala-leu - 1 -4.32857E-01 4.54080E-01 - 2 2.22152E-02 -1.21616E-01 - 3 -4.29410E-02 -2.08721E-01 - 4 -5.58708E-02 8.85364E-02 - 5 -5.47986E-02 -6.79193E-02 - 6 -5.44840E-02 -1.10560E-01 -6 0 *********** SCCS-ala-val - 1 -5.46652E-01 3.94687E-01 - 2 1.06558E-01 -1.02644E-01 - 3 -3.68364E-02 -5.06559E-02 - 4 -3.30635E-02 7.43897E-02 - 5 -1.31426E-01 -6.20887E-02 - 6 9.28900E-03 -2.88931E-02 -6 0 *********** SCCS-ala-trp - 1 -5.12889E-01 3.54971E-01 - 2 2.48557E-02 5.68926E-03 - 3 -9.38995E-02 -1.25738E-01 - 4 -4.19572E-02 6.46048E-02 - 5 -6.07452E-02 -3.84727E-02 - 6 -3.95298E-02 -8.31586E-02 -6 0 *********** SCCS-ala-tyr - 1 -4.04256E-01 3.91007E-01 - 2 1.03781E-02 -8.08145E-02 - 3 -1.39132E-01 -1.27036E-01 - 4 -1.29804E-03 4.31630E-02 - 5 -1.16617E-01 -3.22136E-02 - 6 -9.75651E-03 -2.83841E-02 -6 0 *********** SCCS-ala-ala - 1 -6.12231E-01 1.94524E-01 - 2 1.94660E-01 3.30749E-02 - 3 5.97129E-02 -9.01564E-02 - 4 -8.13668E-02 8.68830E-02 - 5 -1.74542E-03 -2.80352E-02 - 6 -2.09383E-02 -1.06421E-01 -6 0 *********** SCCS-ala-gly +4 0 *********** SCCS-tyr-thr + 1 4.43129E-01 -9.98765E-02 + 2 2.04282E-02 -2.00306E-01 + 3 -1.05974E-01 1.38295E-02 + 4 -3.15679E-02 -3.11278E-02 +4 0 *********** SCCS-tyr-ser + 1 6.66665E-01 9.58879E-02 + 2 3.34355E-01 -9.54379E-02 + 3 -6.17057E-02 -1.52488E-01 + 4 7.72154E-02 8.43553E-02 +4 0 *********** SCCS-tyr-gln + 1 4.37842E-01 -9.39496E-02 + 2 4.04782E-02 -1.67628E-01 + 3 -8.25634E-02 4.71052E-02 + 4 -3.65037E-02 -1.97291E-02 +4 0 *********** SCCS-tyr-asn + 1 5.40093E-01 1.60657E-01 + 2 2.63253E-01 -4.26824E-02 + 3 2.73246E-02 -1.10022E-01 + 4 -2.02731E-03 1.83667E-02 +4 0 *********** SCCS-tyr-glu + 1 4.65578E-01 -1.46079E-01 + 2 7.61706E-03 -1.97810E-01 + 3 -8.75500E-02 7.24762E-02 + 4 -3.60083E-02 -1.46126E-02 +4 0 *********** SCCS-tyr-asp + 1 5.67738E-01 1.62877E-01 + 2 2.87863E-01 -4.37540E-02 + 3 3.52221E-02 -1.23523E-01 + 4 2.01681E-02 2.44886E-02 +4 0 *********** SCCS-tyr-his + 1 4.92109E-01 1.70168E-01 + 2 2.45441E-01 -1.63849E-02 + 3 4.64559E-02 -1.29182E-01 + 4 3.45022E-03 3.48007E-02 +4 0 *********** SCCS-tyr-arg + 1 3.14126E-01 -1.95475E-01 + 2 -9.23748E-02 -1.38555E-01 + 3 -4.03817E-02 6.17459E-02 + 4 -3.32932E-02 9.17303E-03 +4 0 *********** SCCS-tyr-lys + 1 2.93079E-01 -1.90224E-01 + 2 -1.01976E-01 -1.53648E-01 + 3 -2.88171E-02 5.03449E-02 + 4 -3.86407E-02 -5.83875E-03 +4 0 *********** SCCS-tyr-pro + 1 4.64556E-01 1.05697E-01 + 2 3.36517E-01 -1.50630E-01 + 3 -1.30342E-01 -1.88491E-01 + 4 1.93320E-01 1.93493E-02 +4 0 *********** SCCS-ala-cys + 1 5.17504E-01 -1.15621E-01 + 2 -2.78017E-01 -2.46450E-01 + 3 1.43228E-01 -1.13635E-01 + 4 1.81971E-02 -2.19186E-02 +4 0 *********** SCCS-ala-met + 1 3.06790E-01 -2.72879E-01 + 2 -2.12822E-01 1.36660E-01 + 3 -1.64592E-02 -3.59792E-02 + 4 1.19042E-02 -4.00863E-02 +4 0 *********** SCCS-ala-phe + 1 2.93504E-01 -2.78677E-01 + 2 -1.14338E-01 2.49323E-01 + 3 -9.15688E-02 -4.35241E-02 + 4 -2.99342E-02 -2.97687E-02 +4 0 *********** SCCS-ala-ile + 1 3.81000E-01 -3.38357E-01 + 2 -2.69790E-01 1.13978E-01 + 3 2.20053E-02 -1.06324E-01 + 4 1.26719E-02 -2.72123E-02 +4 0 *********** SCCS-ala-leu + 1 1.87817E-01 -3.83373E-01 + 2 -2.22169E-01 3.72273E-01 + 3 -8.10128E-02 -3.27082E-02 + 4 -6.54640E-04 -6.42731E-02 +4 0 *********** SCCS-ala-val + 1 3.29822E-01 -3.04273E-01 + 2 -3.06624E-01 1.83651E-01 + 3 -4.32460E-02 -7.25547E-02 + 4 1.49068E-02 -4.24229E-02 +4 0 *********** SCCS-ala-trp + 1 3.24766E-01 -3.31163E-01 + 2 -1.12692E-01 1.42964E-01 + 3 -4.08045E-02 -7.47186E-02 + 4 -2.22856E-02 -3.33097E-02 +4 0 *********** SCCS-ala-tyr + 1 2.94138E-01 -2.67378E-01 + 2 -1.02416E-01 2.54456E-01 + 3 -7.49459E-02 -2.60298E-02 + 4 -2.32349E-02 -2.79041E-02 +4 0 *********** SCCS-ala-ala + 1 2.78430E-01 -2.18986E-01 + 2 -4.25143E-01 6.83946E-02 + 3 8.41961E-02 -3.15499E-02 + 4 9.37586E-02 5.84512E-03 +4 0 *********** SCCS-ala-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-ala-thr - 1 -6.80244E-01 2.82399E-01 - 2 1.46140E-01 -1.24080E-01 - 3 -4.28436E-02 1.04690E-02 - 4 -3.79855E-02 4.22225E-02 - 5 -6.83102E-02 -3.97209E-02 - 6 -1.17089E-02 3.21642E-02 -6 0 *********** SCCS-ala-ser - 1 -1.25828E+00 1.98709E-02 - 2 5.75643E-01 2.72897E-01 - 3 -2.06187E-01 1.42949E-02 - 4 9.61208E-03 6.90565E-02 - 5 -1.24158E-01 2.54657E-02 - 6 -1.76551E-02 -1.00876E-01 -6 0 *********** SCCS-ala-gln - 1 -6.67556E-01 2.35138E-01 - 2 1.53103E-01 5.32959E-02 - 3 -4.69499E-02 -8.98371E-02 - 4 -3.23213E-02 8.59389E-02 - 5 -5.31865E-02 -3.29743E-02 - 6 -3.24962E-02 -1.10470E-01 -6 0 *********** SCCS-ala-asn - 1 -8.82213E-01 -1.96353E-01 - 2 1.61854E-01 4.02598E-01 - 3 -1.74884E-01 4.24055E-02 - 4 -3.24830E-02 9.41099E-02 - 5 -7.58262E-02 -3.80648E-02 - 6 -5.64397E-02 -2.40526E-01 -6 0 *********** SCCS-ala-glu - 1 -6.94975E-01 3.25872E-01 - 2 1.54176E-01 -2.10567E-02 - 3 -1.44469E-02 -9.91634E-02 - 4 -2.64213E-02 9.63849E-02 - 5 -5.95332E-02 -3.34288E-02 - 6 -3.12275E-02 -8.37471E-02 -6 0 *********** SCCS-ala-asp - 1 -9.42341E-01 -1.72029E-01 - 2 2.35718E-01 3.36372E-01 - 3 -1.53346E-01 9.23925E-02 - 4 1.21705E-02 4.39880E-02 - 5 -1.46440E-01 3.00360E-02 - 6 8.63453E-03 -1.02406E-01 -6 0 *********** SCCS-ala-his - 1 -8.49054E-01 -1.04507E-01 - 2 1.56506E-01 3.05873E-01 - 3 -1.70738E-01 4.72288E-02 - 4 -9.09632E-02 1.19454E-01 - 5 -4.07039E-02 -3.00495E-02 - 6 -7.80062E-02 -2.11413E-01 -6 0 *********** SCCS-ala-arg - 1 -3.93547E-01 3.43901E-01 - 2 3.30017E-02 -6.15635E-02 - 3 -8.65490E-02 -1.22140E-01 - 4 -1.24218E-02 5.69747E-02 - 5 -9.40418E-02 -3.31139E-02 - 6 -2.36903E-02 -4.90555E-02 -6 0 *********** SCCS-ala-lys - 1 -4.43823E-01 3.59670E-01 - 2 1.59415E-02 -4.10491E-02 - 3 -3.10706E-02 -1.44413E-01 - 4 -4.48412E-02 9.07903E-02 - 5 -3.18838E-02 -4.91322E-02 - 6 -4.14286E-02 -1.02421E-01 -6 0 *********** SCCS-ala-pro - 1 5.92441E-01 4.23394E-01 - 2 -4.48057E-02 1.16083E+00 - 3 -1.49893E-01 -5.59499E-02 - 4 -6.45567E-02 4.79780E-01 - 5 4.50455E-01 -1.92333E-01 - 6 -1.65095E-01 -8.22323E-01 -6 0 *********** SCCS-gly-cys +4 0 *********** SCCS-ala-thr + 1 3.77641E-01 -3.13359E-01 + 2 -2.80922E-01 8.72298E-02 + 3 1.50802E-02 -9.86901E-02 + 4 2.88410E-02 -1.46565E-02 +4 0 *********** SCCS-ala-ser + 1 5.72896E-01 3.51691E-02 + 2 -2.61807E-01 -5.26417E-01 + 3 2.19606E-01 -1.44148E-01 + 4 1.22317E-02 -1.52747E-02 +4 0 *********** SCCS-ala-gln + 1 4.05550E-01 -2.85079E-01 + 2 -2.55923E-01 7.39632E-03 + 3 -2.48059E-02 -1.37493E-01 + 4 9.74316E-03 -2.67603E-02 +4 0 *********** SCCS-ala-asn + 1 6.23989E-01 -4.68698E-02 + 2 -6.72975E-02 -4.10474E-01 + 3 1.87023E-01 -2.95986E-02 + 4 1.45295E-02 -1.66240E-02 +4 0 *********** SCCS-ala-glu + 1 3.99331E-01 -3.34843E-01 + 2 -2.83988E-01 6.59348E-02 + 3 -4.72190E-02 -1.51632E-01 + 4 -3.86735E-03 -2.22313E-02 +4 0 *********** SCCS-ala-asp + 1 6.61667E-01 -5.40240E-02 + 2 -7.71390E-02 -4.21717E-01 + 3 1.95768E-01 -2.74466E-02 + 4 1.34416E-02 3.71095E-03 +4 0 *********** SCCS-ala-his + 1 6.48420E-01 -4.93751E-02 + 2 2.18602E-02 -3.27254E-01 + 3 2.02531E-01 9.70109E-02 + 4 4.05286E-03 2.16230E-02 +4 0 *********** SCCS-ala-arg + 1 2.38360E-01 -3.17928E-01 + 2 -1.17734E-01 2.35691E-01 + 3 -3.31488E-02 -2.26556E-02 + 4 -9.22722E-03 -1.22751E-02 +4 0 *********** SCCS-ala-lys + 1 1.90188E-01 -3.46793E-01 + 2 -1.72410E-01 2.76499E-01 + 3 -3.79097E-02 1.47776E-02 + 4 3.59765E-03 -3.93860E-02 +4 0 *********** SCCS-ala-pro + 1 7.05480E-01 -1.44827E-01 + 2 -1.13182E-01 -2.87785E-01 + 3 4.06266E-01 -2.54091E-01 + 4 4.58362E-02 -2.52399E-02 +4 0 *********** SCCS-gly-cys 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-met +4 0 *********** SCCS-gly-met 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-phe +4 0 *********** SCCS-gly-phe 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-ile +4 0 *********** SCCS-gly-ile 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-leu +4 0 *********** SCCS-gly-leu 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-val +4 0 *********** SCCS-gly-val 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-trp +4 0 *********** SCCS-gly-trp 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-tyr +4 0 *********** SCCS-gly-tyr 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-ala +4 0 *********** SCCS-gly-ala 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-gly +4 0 *********** SCCS-gly-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-thr +4 0 *********** SCCS-gly-thr 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-ser +4 0 *********** SCCS-gly-ser 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-gln +4 0 *********** SCCS-gly-gln 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-asn +4 0 *********** SCCS-gly-asn 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-glu +4 0 *********** SCCS-gly-glu 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-asp +4 0 *********** SCCS-gly-asp 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-his +4 0 *********** SCCS-gly-his 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-arg +4 0 *********** SCCS-gly-arg 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-lys +4 0 *********** SCCS-gly-lys 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gly-pro +4 0 *********** SCCS-gly-pro 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-thr-cys - 1 -4.78252E-01 -1.21282E+00 - 2 2.30200E-01 -1.93371E-01 - 3 -2.62189E-01 -1.34267E-02 - 4 1.20677E-01 -5.43489E-02 - 5 -2.28955E-01 -2.49593E-02 - 6 3.45747E-02 -1.30880E-01 -6 0 *********** SCCS-thr-met - 1 -4.76883E-01 -6.89293E-01 - 2 -1.13823E-01 -2.94833E-01 - 3 -1.70193E-01 -1.86699E-02 - 4 -1.10863E-02 4.45008E-02 - 5 -1.15430E-01 -6.80059E-02 - 6 -3.24995E-02 -1.17920E-01 -6 0 *********** SCCS-thr-phe - 1 -5.50351E-01 -7.12325E-01 - 2 -3.23486E-01 -1.53650E-01 - 3 -1.34118E-01 -8.39328E-02 - 4 -7.59681E-02 9.41809E-02 - 5 -3.47416E-02 -9.43178E-02 - 6 -7.94893E-02 -2.51501E-01 -6 0 *********** SCCS-thr-ile - 1 -4.74101E-01 -9.61700E-01 - 2 -1.96021E-01 -3.37099E-01 - 3 -3.04114E-01 1.15258E-01 - 4 5.99404E-02 4.48290E-02 - 5 -1.65781E-01 -4.79378E-02 - 6 2.44909E-03 -5.78368E-02 -6 0 *********** SCCS-thr-leu - 1 -5.18402E-01 -4.57179E-01 - 2 -3.35443E-01 -4.02755E-01 - 3 -1.64278E-01 -1.10675E-01 - 4 -3.93933E-02 9.99274E-02 - 5 -1.12048E-01 -8.64722E-02 - 6 -2.20778E-02 -1.39755E-01 -6 0 *********** SCCS-thr-val - 1 -5.36201E-01 -6.61594E-01 - 2 -1.90235E-01 -4.54193E-01 - 3 -1.73250E-01 -3.63807E-02 - 4 -1.54668E-01 1.71872E-01 - 5 5.10418E-02 -1.16297E-01 - 6 -9.69115E-02 -1.95628E-01 -6 0 *********** SCCS-thr-trp - 1 -6.10855E-01 -7.62383E-01 - 2 -8.03668E-02 -1.22626E-01 - 3 -1.52481E-01 -6.08235E-02 - 4 -2.03662E-02 1.60383E-02 - 5 -1.19499E-01 -3.98874E-02 - 6 -3.06429E-02 -1.67410E-01 -6 0 *********** SCCS-thr-tyr - 1 -5.82783E-01 -7.01074E-01 - 2 -2.87141E-01 -7.06469E-02 - 3 -1.60396E-01 -5.44901E-02 - 4 2.09835E-02 3.01896E-02 - 5 -1.25293E-01 -4.31272E-02 - 6 -4.37682E-02 -1.81502E-01 -6 0 *********** SCCS-thr-ala - 1 -4.57130E-01 -4.24338E-01 - 2 1.40275E-01 -5.64149E-01 - 3 -2.64578E-01 -3.40173E-02 - 4 6.40720E-02 7.40211E-02 - 5 -2.67262E-01 -1.30189E-02 - 6 7.00275E-02 3.47947E-02 -6 0 *********** SCCS-thr-gly +4 0 *********** SCCS-thr-cys + 1 6.94146E-01 -1.10554E-01 + 2 -3.15401E-01 -2.43730E-01 + 3 8.32213E-02 -7.15149E-02 + 4 5.66906E-02 8.41925E-03 +4 0 *********** SCCS-thr-met + 1 4.32580E-01 -2.39169E-01 + 2 -2.56341E-01 1.56166E-01 + 3 -5.16709E-03 4.76564E-02 + 4 1.03130E-02 -4.42845E-02 +4 0 *********** SCCS-thr-phe + 1 4.15597E-01 -2.72196E-01 + 2 -1.51395E-01 2.99282E-01 + 3 -4.50011E-02 3.19434E-02 + 4 -3.07748E-02 -1.79729E-02 +4 0 *********** SCCS-thr-ile + 1 5.39174E-01 -2.24077E-01 + 2 -3.27413E-01 7.71185E-02 + 3 -4.86396E-02 2.77815E-02 + 4 4.52735E-02 -5.11917E-02 +4 0 *********** SCCS-thr-leu + 1 3.27056E-01 -3.30255E-01 + 2 -2.49986E-01 4.43994E-01 + 3 -6.32695E-03 5.11674E-02 + 4 -6.20378E-02 -8.73174E-02 +4 0 *********** SCCS-thr-val + 1 4.58099E-01 -3.02824E-01 + 2 -4.19837E-01 2.14224E-01 + 3 -3.97065E-02 2.92216E-02 + 4 -7.84974E-03 -8.54191E-02 +4 0 *********** SCCS-thr-trp + 1 4.78223E-01 -2.54797E-01 + 2 -1.58174E-01 1.26678E-01 + 3 -1.92522E-02 2.16408E-02 + 4 -8.29943E-03 -3.27046E-02 +4 0 *********** SCCS-thr-tyr + 1 4.16175E-01 -2.63677E-01 + 2 -1.04597E-01 2.78809E-01 + 3 -4.67057E-02 2.51712E-02 + 4 -2.98319E-02 -1.77672E-02 +4 0 *********** SCCS-thr-ala + 1 3.50298E-01 -1.15334E-01 + 2 -5.12625E-01 1.63761E-01 + 3 1.85377E-02 4.73053E-02 + 4 1.02115E-01 -8.55357E-02 +4 0 *********** SCCS-thr-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-thr-thr - 1 -4.00198E-01 -8.37045E-01 - 2 1.31558E-01 -3.11476E-01 - 3 -2.82928E-01 -3.09156E-01 - 4 -2.91050E-01 2.16151E-01 - 5 1.62207E-01 -1.29139E-01 - 6 -1.99401E-01 -4.43480E-01 -6 0 *********** SCCS-thr-ser - 1 -6.91653E-01 -1.77025E+00 - 2 3.19225E-01 -1.53412E-01 - 3 -2.40168E-01 -2.27141E-01 - 4 -3.10878E-03 -4.34126E-03 - 5 -1.16980E-01 -1.02597E-01 - 6 -6.51546E-02 -4.38794E-01 -6 0 *********** SCCS-thr-gln - 1 -5.78616E-01 -8.24726E-01 - 2 7.23174E-02 -1.74898E-01 - 3 -1.25154E-01 -6.13718E-02 - 4 4.23225E-03 -4.72411E-03 - 5 -1.15575E-01 -5.90561E-02 - 6 -3.22209E-02 -1.59844E-01 -6 0 *********** SCCS-thr-asn - 1 -2.97795E-01 -1.12293E+00 - 2 3.80284E-01 -2.41235E-03 - 3 -1.60209E-01 -8.45606E-02 - 4 1.20696E-01 -5.27442E-02 - 5 -1.94928E-01 -4.42491E-02 - 6 1.81182E-02 -2.21766E-01 -6 0 *********** SCCS-thr-glu - 1 -6.60150E-01 -8.99749E-01 - 2 1.54939E-02 -2.39422E-01 - 3 -1.50985E-01 -4.71386E-02 - 4 -8.99812E-03 -1.89234E-02 - 5 -1.30256E-01 -6.21209E-02 - 6 -3.54086E-02 -1.41274E-01 -6 0 *********** SCCS-thr-asp - 1 -8.28763E-02 -9.70862E-01 - 2 5.16883E-01 -3.22882E-01 - 3 -2.81189E-01 -8.89955E-02 - 4 1.40981E-01 -5.01782E-02 - 5 -2.33595E-01 -2.02784E-02 - 6 5.54853E-02 -8.22412E-02 -6 0 *********** SCCS-thr-his - 1 -3.98116E-01 -1.34384E+00 - 2 1.69249E-01 6.75837E-02 - 3 -1.88083E-01 -5.60535E-02 - 4 4.69898E-02 -2.90069E-03 - 5 -7.39476E-02 1.33782E-02 - 6 -7.93948E-02 -2.65030E-01 -6 0 *********** SCCS-thr-arg - 1 -5.42741E-01 -5.01279E-01 - 2 -1.88557E-01 -2.04413E-01 - 3 -1.30541E-01 -1.04576E-01 - 4 -8.71559E-02 1.17049E-01 - 5 -3.46579E-02 -8.81523E-02 - 6 -7.37831E-02 -2.24380E-01 -6 0 *********** SCCS-thr-lys - 1 -4.78204E-01 -5.06985E-01 - 2 -2.06269E-01 -3.50811E-01 - 3 -1.55467E-01 -5.96862E-02 - 4 7.58353E-03 1.00290E-01 - 5 -1.32738E-01 -4.69953E-02 - 6 -2.22697E-02 -1.07470E-01 -6 0 *********** SCCS-thr-pro - 1 -1.67495E+00 1.99389E+00 - 2 4.18464E-01 2.38030E+00 - 3 -1.02443E+00 3.98025E-01 - 4 -2.77855E-01 5.99878E-01 - 5 -8.59721E-01 3.47303E-01 - 6 -3.80802E-01 -3.84736E-01 -6 0 *********** SCCS-ser-cys - 1 -6.75936E-01 -2.51372E-01 - 2 2.83749E-01 2.22765E-02 - 3 -8.37611E-02 -2.98347E-02 - 4 -1.25832E-02 2.82799E-02 - 5 -4.89796E-02 -1.31941E-02 - 6 -2.04676E-02 -9.34153E-02 -6 0 *********** SCCS-ser-met - 1 -4.79277E-01 -5.85533E-02 - 2 4.67438E-02 -9.61475E-02 - 3 -7.78201E-02 -1.10824E-01 - 4 -3.68149E-02 4.88099E-02 - 5 -8.43379E-02 -4.71735E-02 - 6 -3.11575E-02 -1.05951E-01 -6 0 *********** SCCS-ser-phe - 1 -4.40817E-01 -1.93201E-03 - 2 -3.75256E-02 -4.70413E-02 - 3 -1.11120E-01 -2.00006E-01 - 4 -1.03561E-01 8.27181E-02 - 5 -3.10534E-02 -5.29796E-02 - 6 -7.45012E-02 -1.88387E-01 -6 0 *********** SCCS-ser-ile - 1 -4.89129E-01 -9.71660E-02 - 2 6.96478E-02 -9.84504E-02 - 3 -9.78677E-02 -6.23724E-02 - 4 -4.38765E-02 4.39530E-02 - 5 -7.58677E-02 -4.90286E-02 - 6 -3.04404E-02 -8.35285E-02 -6 0 *********** SCCS-ser-leu - 1 -4.61498E-01 5.70563E-02 - 2 -5.70577E-02 -1.52749E-01 - 3 -8.29277E-02 -1.86562E-01 - 4 -1.35198E-03 6.69431E-02 - 5 -1.25108E-01 -2.25713E-02 - 6 -3.30351E-02 -9.94868E-02 -6 0 *********** SCCS-ser-val - 1 -4.91643E-01 -5.75777E-03 - 2 1.56976E-02 -1.20510E-01 - 3 -6.39172E-02 -1.37088E-01 - 4 -8.35079E-02 7.43083E-02 - 5 -2.99272E-02 -3.25470E-02 - 6 -7.48698E-02 -1.03754E-01 -6 0 *********** SCCS-ser-trp - 1 -4.90971E-01 -7.66287E-02 - 2 7.58249E-02 -6.22292E-02 - 3 -1.49855E-01 -9.47067E-02 - 4 1.49302E-02 2.48190E-02 - 5 -1.45208E-01 -2.49698E-02 - 6 -4.35175E-04 -8.53366E-02 -6 0 *********** SCCS-ser-tyr - 1 -4.17677E-01 2.35700E-03 - 2 -4.83259E-02 -4.16898E-02 - 3 -1.25891E-01 -1.79935E-01 - 4 -7.78872E-02 9.52749E-02 - 5 -3.47220E-02 -5.12502E-02 - 6 -7.29019E-02 -1.81669E-01 -6 0 *********** SCCS-ser-ala - 1 -5.17095E-01 -7.94432E-02 - 2 1.72920E-01 -1.53668E-01 - 3 -9.76482E-02 4.32460E-02 - 4 9.89786E-02 3.44415E-02 - 5 -1.85130E-01 -4.41722E-02 - 6 5.61277E-02 -1.20588E-02 -6 0 *********** SCCS-ser-gly +4 0 *********** SCCS-thr-thr + 1 5.32639E-01 -2.51788E-01 + 2 -3.65678E-01 2.80268E-02 + 3 -8.20267E-02 3.41941E-02 + 4 3.20060E-02 -3.66002E-02 +4 0 *********** SCCS-thr-ser + 1 8.29226E-01 -4.47256E-02 + 2 -3.07794E-01 -5.43561E-01 + 3 1.52434E-01 -1.70668E-01 + 4 4.02455E-02 2.94916E-02 +4 0 *********** SCCS-thr-gln + 1 5.44618E-01 -2.61200E-01 + 2 -2.91685E-01 -8.52894E-04 + 3 -6.22562E-02 -3.13102E-02 + 4 7.05645E-03 -3.96955E-02 +4 0 *********** SCCS-thr-asn + 1 7.29074E-01 1.96296E-02 + 2 -1.83089E-01 -4.48830E-01 + 3 8.45099E-02 -7.55621E-02 + 4 1.42241E-02 2.85328E-02 +4 0 *********** SCCS-thr-glu + 1 5.55177E-01 -3.20515E-01 + 2 -3.35056E-01 6.64964E-02 + 3 -8.15214E-02 -1.60734E-02 + 4 -5.10384E-03 -6.58212E-02 +4 0 *********** SCCS-thr-asp + 1 7.77903E-01 1.48359E-02 + 2 -1.81561E-01 -4.55763E-01 + 3 8.06929E-02 -8.81991E-02 + 4 2.74675E-02 2.53221E-02 +4 0 *********** SCCS-thr-his + 1 7.18127E-01 5.33399E-02 + 2 -5.18661E-02 -3.85563E-01 + 3 1.00852E-01 -1.09336E-03 + 4 9.59055E-03 3.86896E-02 +4 0 *********** SCCS-thr-arg + 1 3.55433E-01 -3.15600E-01 + 2 -1.53066E-01 2.59433E-01 + 3 1.89246E-03 4.45031E-02 + 4 -2.07639E-02 -2.58293E-02 +4 0 *********** SCCS-thr-lys + 1 3.15369E-01 -3.08440E-01 + 2 -2.15935E-01 3.06506E-01 + 3 9.15967E-03 7.76526E-02 + 4 -2.41978E-02 -4.64169E-02 +4 0 *********** SCCS-thr-pro + 1 8.64041E-01 -3.46195E-02 + 2 -2.43266E-01 -5.75809E-01 + 3 9.44992E-02 -3.26994E-01 + 4 4.31977E-02 -2.28477E-02 +4 0 *********** SCCS-ser-cys + 1 1.12657E+00 -4.05912E-01 + 2 -2.04372E-01 2.21214E-01 + 3 1.94762E-01 -2.38945E-02 + 4 2.72424E-02 -1.36295E-01 +4 0 *********** SCCS-ser-met + 1 5.52897E-01 -5.23767E-01 + 2 1.93424E-01 3.78624E-01 + 3 1.58880E-01 -8.44168E-02 + 4 -2.30319E-02 -3.90520E-02 +4 0 *********** SCCS-ser-phe + 1 6.07247E-01 -6.37768E-01 + 2 4.84383E-01 1.21296E-01 + 3 -5.03608E-04 -1.46678E-01 + 4 -7.88804E-02 -4.13110E-03 +4 0 *********** SCCS-ser-ile + 1 8.28835E-01 -6.04995E-01 + 2 3.10932E-01 5.50024E-01 + 3 2.93309E-01 -1.09850E-01 + 4 1.53895E-02 -2.36185E-02 +4 0 *********** SCCS-ser-leu + 1 2.18535E-01 -6.37048E-01 + 2 6.23176E-01 5.76774E-01 + 3 1.30993E-01 -1.16495E-01 + 4 -1.08630E-02 6.41354E-02 +4 0 *********** SCCS-ser-val + 1 6.94161E-01 -5.64087E-01 + 2 3.62179E-01 6.66479E-01 + 3 2.67300E-01 -1.35004E-01 + 4 -1.23872E-03 2.69694E-02 +4 0 *********** SCCS-ser-trp + 1 6.83990E-01 -6.22528E-01 + 2 2.18412E-01 2.10656E-01 + 3 4.96465E-02 -1.90013E-01 + 4 -5.13491E-02 -1.09238E-02 +4 0 *********** SCCS-ser-tyr + 1 5.94121E-01 -6.45033E-01 + 2 4.43614E-01 6.71824E-02 + 3 -5.00495E-03 -1.30727E-01 + 4 -7.13470E-02 -2.88808E-03 +4 0 *********** SCCS-ser-ala + 1 2.91750E-01 -4.88415E-01 + 2 -9.19135E-02 8.74485E-01 + 3 2.11077E-01 3.74125E-02 + 4 -4.78129E-02 -3.48121E-02 +4 0 *********** SCCS-ser-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-ser-thr - 1 -4.78359E-01 -1.05343E-01 - 2 1.25776E-01 -1.06119E-01 - 3 -1.18951E-01 -8.34825E-02 - 4 -5.75417E-02 6.94834E-02 - 5 -7.02717E-02 -6.29224E-02 - 6 -3.55264E-02 -1.23105E-01 -6 0 *********** SCCS-ser-ser - 1 -9.33073E-01 -3.08202E-01 - 2 4.33602E-01 1.17228E-01 - 3 -3.07553E-02 -1.72160E-01 - 4 -1.47558E-01 1.50928E-01 - 5 1.90943E-01 -9.29047E-02 - 6 -1.44184E-01 -3.58001E-01 -6 0 *********** SCCS-ser-gln - 1 -5.59586E-01 -1.28952E-01 - 2 1.44841E-01 -5.37194E-02 - 3 -7.17698E-02 -8.96105E-02 - 4 -4.40377E-02 4.77416E-02 - 5 -4.85355E-02 -4.67083E-02 - 6 -3.69193E-02 -1.24130E-01 -6 0 *********** SCCS-ser-asn - 1 -6.51055E-01 -4.39756E-01 - 2 2.48476E-01 1.53902E-01 - 3 -1.80528E-01 -1.23069E-02 - 4 -4.77216E-02 9.02530E-02 - 5 -6.22917E-02 2.54240E-03 - 6 -3.74477E-02 -1.92629E-01 -6 0 *********** SCCS-ser-glu - 1 -5.91225E-01 -8.29610E-02 - 2 1.36775E-01 -1.06866E-01 - 3 -5.84922E-02 -8.64410E-02 - 4 -5.33579E-02 5.12381E-02 - 5 -5.25020E-02 -5.63398E-02 - 6 -3.31115E-02 -1.06697E-01 -6 0 *********** SCCS-ser-asp - 1 -5.91005E-01 -3.74842E-01 - 2 2.42275E-01 9.30429E-02 - 3 -1.71360E-01 3.33390E-02 - 4 8.66703E-04 7.33567E-02 - 5 -3.62694E-02 -2.52558E-02 - 6 -6.07643E-02 -1.46528E-01 -6 0 *********** SCCS-ser-his - 1 -5.31584E-01 -4.23968E-01 - 2 1.78112E-01 2.18263E-01 - 3 -1.91242E-01 -4.86434E-02 - 4 -5.74705E-02 9.23880E-02 - 5 -6.57485E-02 -6.23534E-02 - 6 -8.41895E-03 -2.86348E-01 -6 0 *********** SCCS-ser-arg - 1 -4.25794E-01 7.53531E-03 - 2 -1.30989E-02 -8.86256E-02 - 3 -1.18246E-01 -1.16565E-01 - 4 -5.29254E-02 7.23512E-02 - 5 -8.41741E-02 -4.71509E-02 - 6 -2.76868E-02 -1.18162E-01 -6 0 *********** SCCS-ser-lys - 1 -4.33240E-01 -6.29186E-03 - 2 -1.43180E-02 -1.22178E-01 - 3 -9.51192E-02 -1.23200E-01 - 4 -2.80523E-02 5.77444E-02 - 5 -1.14024E-01 -4.81200E-02 - 6 -1.53999E-02 -1.03247E-01 -6 0 *********** SCCS-ser-pro - 1 3.70161E-01 5.65740E-01 - 2 1.05712E-01 1.04689E+00 - 3 -1.78745E-02 6.36354E-01 - 4 -2.03219E-01 4.43976E-01 - 5 -6.52191E-01 4.55377E-01 - 6 -3.06751E-01 1.59676E-01 -6 0 *********** SCCS-gln-cys - 1 -3.78657E-01 -1.03174E+00 - 2 2.99986E-01 -6.08579E-02 - 3 -1.74084E-01 -1.86924E-02 - 4 1.23712E-01 -2.59351E-02 - 5 -1.53103E-01 -3.48945E-02 - 6 2.49076E-02 -1.74405E-01 -6 0 *********** SCCS-gln-met - 1 -3.97262E-01 -6.36989E-01 - 2 9.77800E-03 -3.10533E-01 - 3 -1.80090E-01 -5.82939E-02 - 4 -4.26313E-02 3.74287E-02 - 5 -8.73326E-02 -4.34022E-02 - 6 -3.23650E-02 -9.90856E-02 -6 0 *********** SCCS-gln-phe - 1 -4.47849E-01 -6.47983E-01 - 2 -2.06546E-01 -2.38765E-01 - 3 -1.45039E-01 -1.45211E-01 - 4 -1.32275E-01 9.73647E-02 - 5 -7.25739E-03 -8.60319E-02 - 6 -1.00530E-01 -2.43895E-01 -6 0 *********** SCCS-gln-ile - 1 -3.59745E-01 -8.06123E-01 - 2 -8.35108E-03 -3.54256E-01 - 3 -2.93051E-01 1.63909E-03 - 4 -4.44899E-02 -5.23598E-04 - 5 -1.13093E-01 -1.87610E-02 - 6 -3.02316E-02 -2.87519E-02 -6 0 *********** SCCS-gln-leu - 1 -4.69746E-01 -4.39820E-01 - 2 -1.67933E-01 -5.12800E-01 - 3 -1.73229E-01 -1.31450E-01 - 4 -3.43452E-02 8.76257E-02 - 5 -1.36679E-01 -4.84730E-02 - 6 4.40327E-03 -7.22009E-02 -6 0 *********** SCCS-gln-val - 1 -5.15814E-01 -6.16676E-01 - 2 3.32873E-02 -4.13802E-01 - 3 -1.89944E-01 -1.70376E-01 - 4 -2.52293E-01 1.69662E-01 - 5 9.08513E-02 -2.66504E-02 - 6 -8.76044E-02 -1.89805E-01 -6 0 *********** SCCS-gln-trp - 1 -4.83279E-01 -7.00803E-01 - 2 -1.36902E-02 -1.85220E-01 - 3 -1.67112E-01 -7.37444E-02 - 4 -9.19416E-03 2.43077E-02 - 5 -1.51276E-01 -4.24719E-02 - 6 -3.14920E-03 -1.48435E-01 -6 0 *********** SCCS-gln-tyr - 1 -4.54834E-01 -6.35611E-01 - 2 -2.27888E-01 -1.90841E-01 - 3 -1.49858E-01 -1.01266E-01 - 4 -6.86815E-02 8.49749E-02 - 5 -5.92009E-02 -6.88625E-02 - 6 -6.06456E-02 -2.09833E-01 -6 0 *********** SCCS-gln-ala - 1 -4.24436E-01 -4.20815E-01 - 2 3.31291E-01 -5.05157E-01 - 3 -2.44482E-01 -3.42572E-02 - 4 7.75718E-02 -1.00779E-02 - 5 -2.09211E-01 -2.94344E-02 - 6 7.16461E-02 5.52702E-02 -6 0 *********** SCCS-gln-gly +4 0 *********** SCCS-ser-thr + 1 5.97190E-01 -6.25224E-01 + 2 -1.05158E-01 6.42155E-01 + 3 2.04056E-01 -1.68946E-02 + 4 3.56706E-02 -1.42799E-02 +4 0 *********** SCCS-ser-ser + 1 1.52873E+00 -3.54863E-01 + 2 -5.14291E-01 1.50261E-01 + 3 7.43751E-02 -8.86048E-04 + 4 1.34172E-01 -8.00352E-02 +4 0 *********** SCCS-ser-gln + 1 6.96482E-01 -6.02667E-01 + 2 -8.72616E-02 2.77530E-01 + 3 4.07313E-02 -1.34747E-01 + 4 -4.71931E-02 -9.46027E-02 +4 0 *********** SCCS-ser-asn + 1 1.11561E+00 -4.15743E-01 + 2 -4.64873E-01 3.47477E-02 + 3 3.25972E-02 -4.08680E-02 + 4 1.91945E-02 -9.03816E-02 +4 0 *********** SCCS-ser-glu + 1 7.64680E-01 -6.78554E-01 + 2 3.96633E-03 3.30346E-01 + 3 8.40013E-02 -1.30851E-01 + 4 -4.91193E-02 -7.39387E-02 +4 0 *********** SCCS-ser-asp + 1 1.28950E+00 -4.72641E-01 + 2 -4.47849E-01 8.30029E-02 + 3 2.25887E-02 3.44555E-02 + 4 1.69517E-02 -7.94096E-02 +4 0 *********** SCCS-ser-his + 1 1.13239E+00 -4.48872E-01 + 2 -2.52264E-01 2.14956E-02 + 3 2.19007E-01 4.35203E-02 + 4 7.47493E-02 -1.98832E-02 +4 0 *********** SCCS-ser-arg + 1 3.96490E-01 -5.99399E-01 + 2 3.73001E-01 3.41080E-01 + 3 1.05579E-01 -1.31530E-01 + 4 -1.00618E-02 -1.83315E-03 +4 0 *********** SCCS-ser-lys + 1 2.66381E-01 -5.72008E-01 + 2 3.93176E-01 4.27667E-01 + 3 1.60034E-01 -5.56215E-02 + 4 -9.38006E-03 2.60630E-02 +4 0 *********** SCCS-ser-pro + 1 1.75239E+00 7.86060E-02 + 2 -7.34679E-01 6.12669E-02 + 3 2.08017E-01 -5.04840E-02 + 4 2.47507E-01 -1.67663E-02 +4 0 *********** SCCS-gln-cys + 1 5.79299E-01 -3.92261E-01 + 2 4.78812E-02 1.59890E-01 + 3 -4.19228E-04 9.15860E-03 + 4 2.19637E-02 -9.74747E-03 +4 0 *********** SCCS-gln-met + 1 2.60284E-01 -4.42096E-01 + 2 1.67225E-01 3.36405E-02 + 3 3.09445E-03 -2.56183E-02 + 4 -1.06754E-02 -1.63804E-03 +4 0 *********** SCCS-gln-phe + 1 1.87631E-01 -4.95490E-01 + 2 1.83229E-01 -8.94963E-02 + 3 -1.27097E-02 -2.03116E-02 + 4 7.76995E-03 2.45116E-02 +4 0 *********** SCCS-gln-ile + 1 3.92171E-01 -4.79698E-01 + 2 1.78783E-01 6.83637E-02 + 3 6.47875E-03 -2.62212E-02 + 4 2.31055E-03 -1.54887E-02 +4 0 *********** SCCS-gln-leu + 1 1.14007E-01 -4.60150E-01 + 2 2.53930E-01 -4.84242E-02 + 3 2.46070E-02 -3.40276E-02 + 4 -3.00650E-02 1.14012E-02 +4 0 *********** SCCS-gln-val + 1 2.92983E-01 -4.80541E-01 + 2 2.40605E-01 8.05510E-02 + 3 2.49547E-02 -2.96703E-02 + 4 -3.41654E-02 -2.04849E-02 +4 0 *********** SCCS-gln-trp + 1 2.75555E-01 -4.97123E-01 + 2 1.26874E-01 -5.73869E-03 + 3 -1.05645E-02 -1.30748E-02 + 4 -2.01834E-03 1.13898E-03 +4 0 *********** SCCS-gln-tyr + 1 1.74347E-01 -4.97323E-01 + 2 1.50749E-01 -9.23285E-02 + 3 -1.36964E-02 -1.53743E-02 + 4 5.29976E-03 1.10334E-02 +4 0 *********** SCCS-gln-ala + 1 2.34424E-01 -3.04211E-01 + 2 2.31434E-01 1.61410E-01 + 3 2.96583E-02 1.55498E-02 + 4 -1.84200E-02 -4.01721E-02 +4 0 *********** SCCS-gln-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-gln-thr - 1 -3.03209E-01 -6.98179E-01 - 2 2.44917E-01 -3.04184E-01 - 3 -2.39339E-01 -2.87544E-01 - 4 -2.05542E-01 6.12287E-02 - 5 -6.70010E-03 -8.58810E-02 - 6 -1.29112E-01 -2.79558E-01 -6 0 *********** SCCS-gln-ser - 1 -7.07382E-01 -1.36578E+00 - 2 4.93845E-01 1.99758E-01 - 3 -4.10441E-02 -2.36320E-01 - 4 1.19249E-02 6.98319E-02 - 5 3.41754E-02 -5.64061E-02 - 6 -2.46900E-02 -5.06199E-01 -6 0 *********** SCCS-gln-gln - 1 -4.70075E-01 -7.61202E-01 - 2 1.59596E-01 -1.63292E-01 - 3 -1.32824E-01 -7.51517E-02 - 4 5.97928E-03 1.20702E-03 - 5 -1.02351E-01 -3.95062E-02 - 6 -1.44607E-02 -1.48045E-01 -6 0 *********** SCCS-gln-asn - 1 -2.23034E-01 -1.00535E+00 - 2 3.68944E-01 1.29083E-01 - 3 -1.54627E-01 -4.01162E-03 - 4 1.77949E-01 -2.68915E-02 - 5 -1.97537E-01 -1.60013E-03 - 6 5.02450E-02 -1.99642E-01 -6 0 *********** SCCS-gln-glu - 1 -5.43431E-01 -8.05564E-01 - 2 1.45278E-01 -2.51063E-01 - 3 -1.63713E-01 -7.71359E-02 - 4 -2.09429E-02 -7.85377E-03 - 5 -1.04595E-01 -3.89351E-02 - 6 -2.64487E-02 -1.15315E-01 -6 0 *********** SCCS-gln-asp - 1 7.07679E-03 -8.17827E-01 - 2 4.97616E-01 -4.63663E-02 - 3 -1.74624E-01 2.28487E-02 - 4 1.08495E-01 -8.19002E-03 - 5 -1.27738E-01 1.20698E-03 - 6 2.23359E-02 -9.95721E-02 -6 0 *********** SCCS-gln-his - 1 -2.52482E-01 -1.14883E+00 - 2 2.24564E-01 1.98816E-01 - 3 -1.85558E-01 2.05834E-04 - 4 4.91996E-02 8.60683E-03 - 5 -1.49607E-01 -2.46427E-02 - 6 -7.93116E-03 -2.87346E-01 -6 0 *********** SCCS-gln-arg - 1 -4.72072E-01 -4.77430E-01 - 2 -8.78127E-02 -2.68670E-01 - 3 -1.55619E-01 -1.13500E-01 - 4 -8.92743E-02 8.81233E-02 - 5 -5.08411E-02 -5.91076E-02 - 6 -5.26929E-02 -1.59327E-01 -6 0 *********** SCCS-gln-lys - 1 -4.20651E-01 -4.86376E-01 - 2 -5.74136E-02 -4.11034E-01 - 3 -1.81302E-01 -5.72312E-02 - 4 -4.94468E-02 7.51362E-02 - 5 -1.45406E-01 -6.40972E-02 - 6 9.89860E-03 -7.93734E-02 -6 0 *********** SCCS-gln-pro - 1 -2.33433E+01 6.16546E-01 - 2 2.19328E+01 2.31249E+00 - 3 -2.26728E+01 5.13543E-01 - 4 2.19107E+01 -2.60800E-01 - 5 -2.31940E+01 5.68846E-01 - 6 1.12249E+01 2.13542E-01 -6 0 *********** SCCS-asn-cys - 1 -3.81221E-01 -1.24183E+00 - 2 1.77744E-01 -2.24530E-01 - 3 -2.19645E-01 1.91884E-03 - 4 5.68149E-02 5.55250E-03 - 5 -9.88176E-02 -2.94638E-02 - 6 -5.76986E-03 -1.61760E-01 -6 0 *********** SCCS-asn-met - 1 -4.14485E-01 -7.03590E-01 - 2 -5.65333E-02 -3.34035E-01 - 3 -1.65019E-01 -5.54883E-02 - 4 -6.62833E-02 6.43652E-02 - 5 -4.65185E-02 -7.25391E-02 - 6 -5.59685E-02 -1.37172E-01 -6 0 *********** SCCS-asn-phe - 1 -4.88728E-01 -7.90689E-01 - 2 -2.41462E-01 -2.18277E-01 - 3 -1.27789E-01 -2.35880E-01 - 4 -1.13521E-01 1.33365E-01 - 5 5.46675E-02 -1.38110E-01 - 6 -1.27259E-01 -3.86126E-01 -6 0 *********** SCCS-asn-ile - 1 -4.06873E-01 -9.20526E-01 - 2 -6.55001E-02 -3.69403E-01 - 3 -3.07097E-01 -7.27184E-02 - 4 -1.56268E-01 1.47582E-01 - 5 2.94983E-02 -1.14863E-02 - 6 -6.64692E-02 -1.83426E-01 -6 0 *********** SCCS-asn-leu - 1 -4.56668E-01 -6.23593E-01 - 2 -1.82973E-01 -5.60058E-01 - 3 -2.55619E-01 -5.19992E-02 - 4 2.44867E-02 1.02573E-01 - 5 -2.37314E-01 -6.01161E-02 - 6 5.79650E-02 -6.83231E-02 -6 0 *********** SCCS-asn-val - 1 -4.96020E-01 -7.68406E-01 - 2 -5.31078E-02 -3.96118E-01 - 3 -2.18497E-01 -2.30010E-01 - 4 -2.80039E-01 2.46263E-01 - 5 1.03583E-01 -9.09713E-02 - 6 -1.06927E-01 -3.52591E-01 -6 0 *********** SCCS-asn-trp - 1 -4.99099E-01 -8.07351E-01 - 2 -1.29660E-01 -1.55795E-01 - 3 -1.28933E-01 -5.85417E-02 - 4 -7.80390E-03 1.45275E-02 - 5 -1.31421E-01 -6.70676E-02 - 6 -3.22116E-02 -1.78027E-01 -6 0 *********** SCCS-asn-tyr - 1 -5.05318E-01 -7.81759E-01 - 2 -2.49523E-01 -1.56773E-01 - 3 -1.39998E-01 -2.35873E-01 - 4 -1.42535E-01 1.63922E-01 - 5 4.76773E-02 -1.39603E-01 - 6 -1.47019E-01 -4.21563E-01 -6 0 *********** SCCS-asn-ala - 1 -2.65872E-01 -6.13325E-01 - 2 3.86720E-01 -5.51795E-01 - 3 -3.89547E-01 3.96087E-03 - 4 5.67089E-02 1.02255E-02 - 5 -3.22979E-01 -2.48239E-02 - 6 9.74780E-02 5.91367E-02 -6 0 *********** SCCS-asn-gly +4 0 *********** SCCS-gln-thr + 1 3.72524E-01 -4.51041E-01 + 2 1.52057E-01 1.40094E-01 + 3 3.02990E-02 -1.91968E-02 + 4 -3.59983E-03 -2.59568E-02 +4 0 *********** SCCS-gln-ser + 1 7.06676E-01 -3.49953E-01 + 2 2.15481E-02 2.18139E-01 + 3 -7.06996E-03 3.61775E-02 + 4 3.88715E-02 -1.19804E-02 +4 0 *********** SCCS-gln-gln + 1 3.45167E-01 -4.83364E-01 + 2 1.09744E-01 8.74874E-02 + 3 -1.41305E-02 1.23287E-02 + 4 -2.35528E-02 4.53373E-04 +4 0 *********** SCCS-gln-asn + 1 6.05408E-01 -3.11408E-01 + 2 -1.21350E-02 1.78216E-01 + 3 -3.39004E-02 2.93603E-02 + 4 1.65826E-02 2.08530E-02 +4 0 *********** SCCS-gln-glu + 1 3.57855E-01 -5.33509E-01 + 2 1.46387E-01 6.89503E-02 + 3 3.22538E-03 4.56514E-03 + 4 -2.05340E-02 -7.87216E-03 +4 0 *********** SCCS-gln-asp + 1 6.42044E-01 -3.21931E-01 + 2 1.24171E-02 1.71516E-01 + 3 -2.30269E-02 3.44125E-02 + 4 3.71335E-02 2.06943E-02 +4 0 *********** SCCS-gln-his + 1 5.81423E-01 -3.02122E-01 + 2 -1.66860E-02 1.20394E-01 + 3 -2.64290E-02 -1.31693E-02 + 4 4.12599E-02 3.48810E-02 +4 0 *********** SCCS-gln-arg + 1 1.32993E-01 -4.67945E-01 + 2 1.75658E-01 -4.29680E-02 + 3 -4.65605E-03 -3.18778E-02 + 4 -1.33197E-02 4.57256E-03 +4 0 *********** SCCS-gln-lys + 1 1.12536E-01 -4.26087E-01 + 2 2.09075E-01 -1.43530E-02 + 3 8.78889E-03 -2.92447E-02 + 4 -2.20890E-02 3.54246E-03 +4 0 *********** SCCS-gln-pro + 1 7.34775E-01 -2.94956E-01 + 2 -8.33276E-03 2.05041E-01 + 3 8.67681E-03 1.83067E-02 + 4 9.83198E-02 6.77699E-03 +4 0 *********** SCCS-asn-cys + 1 5.04335E-01 -7.39264E-01 + 2 1.65204E-01 3.02986E-01 + 3 -5.78337E-02 -3.47671E-02 + 4 -2.37965E-02 1.77826E-02 +4 0 *********** SCCS-asn-met + 1 1.77178E-01 -6.13369E-01 + 2 3.39709E-01 6.61443E-02 + 3 -2.62225E-02 -8.08027E-02 + 4 -1.42941E-02 2.09088E-02 +4 0 *********** SCCS-asn-phe + 1 2.14472E-01 -6.53363E-01 + 2 3.62519E-01 -1.10511E-01 + 3 -7.57402E-02 3.28164E-03 + 4 -1.23714E-02 5.52818E-02 +4 0 *********** SCCS-asn-ile + 1 3.25121E-01 -7.10652E-01 + 2 3.76442E-01 1.57116E-01 + 3 1.16290E-02 -9.84483E-02 + 4 -8.25687E-03 -3.35860E-04 +4 0 *********** SCCS-asn-leu + 1 1.29184E-01 -5.84371E-01 + 2 5.58686E-01 -7.39847E-02 + 3 -5.71794E-02 -1.53406E-02 + 4 9.76635E-03 6.80307E-03 +4 0 *********** SCCS-asn-val + 1 2.15116E-01 -6.63449E-01 + 2 4.94741E-01 1.82214E-01 + 3 2.16339E-02 -1.10162E-01 + 4 -1.48604E-02 6.05498E-03 +4 0 *********** SCCS-asn-trp + 1 2.23583E-01 -7.19405E-01 + 2 2.14051E-01 -5.47469E-02 + 3 -5.78897E-02 -9.80034E-03 + 4 5.28692E-03 3.83168E-02 +4 0 *********** SCCS-asn-tyr + 1 1.74799E-01 -6.51312E-01 + 2 3.33445E-01 -1.55248E-01 + 3 -4.96369E-02 -1.86586E-02 + 4 1.13473E-04 6.49258E-02 +4 0 *********** SCCS-asn-ala + 1 3.93563E-01 -3.61207E-01 + 2 4.16689E-01 3.56767E-01 + 3 -4.80322E-02 -1.47193E-01 + 4 -1.46148E-02 -8.93927E-03 +4 0 *********** SCCS-asn-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-asn-thr - 1 -3.05529E-01 -7.17547E-01 - 2 1.89052E-01 -4.54335E-01 - 3 -2.86506E-01 -1.86811E-01 - 4 -1.13599E-01 -5.41133E-02 - 5 -1.19741E-01 -4.42205E-02 - 6 -5.43206E-02 -6.50022E-02 -6 0 *********** SCCS-asn-ser - 1 -6.89183E-01 -1.79737E+00 - 2 3.94757E-01 -1.47323E-01 - 3 -2.22155E-01 -2.68679E-01 - 4 -2.72310E-02 2.43246E-02 - 5 -6.40004E-02 -8.64620E-02 - 6 -6.13375E-02 -4.74422E-01 -6 0 *********** SCCS-asn-gln - 1 -4.93659E-01 -8.60870E-01 - 2 7.12198E-02 -1.54778E-01 - 3 -1.24473E-01 -6.06627E-02 - 4 -1.46071E-03 2.23055E-02 - 5 -6.06458E-02 -7.47387E-02 - 6 -4.79627E-02 -2.01273E-01 -6 0 *********** SCCS-asn-asn - 1 -5.08546E-02 -1.10601E+00 - 2 3.62859E-01 2.06370E-01 - 3 -2.19120E-01 -1.40081E-01 - 4 9.68600E-02 3.05455E-04 - 5 -1.13958E-01 -5.14073E-02 - 6 2.73311E-02 -3.72200E-01 -6 0 *********** SCCS-asn-glu - 1 -5.82316E-01 -9.26292E-01 - 2 2.82638E-02 -2.66133E-01 - 3 -1.48082E-01 -5.10984E-02 - 4 -3.95615E-02 4.71363E-03 - 5 -7.65485E-02 -8.38700E-02 - 6 -6.27427E-02 -1.73783E-01 -6 0 *********** SCCS-asn-asp - 1 1.58497E-01 -9.20923E-01 - 2 6.98850E-01 1.19949E-01 - 3 -1.32246E-01 -2.58848E-01 - 4 -1.45539E-02 1.08537E-01 - 5 1.21489E-03 -1.11350E-01 - 6 -4.98969E-02 -4.92381E-01 -6 0 *********** SCCS-asn-his - 1 -4.70519E-02 -1.35731E+00 - 2 4.06081E-02 1.86889E-01 - 3 -1.67461E-01 -3.27274E-02 - 4 -7.99144E-03 3.11632E-02 - 5 -8.77365E-02 -6.67197E-02 - 6 -5.82699E-02 -3.84061E-01 -6 0 *********** SCCS-asn-arg - 1 -4.82403E-01 -5.45529E-01 - 2 -1.17244E-01 -2.86891E-01 - 3 -1.67906E-01 -6.23761E-02 - 4 -4.48542E-02 5.31104E-02 - 5 -9.64431E-02 -6.25849E-02 - 6 -2.86109E-02 -1.11286E-01 -6 0 *********** SCCS-asn-lys - 1 -4.03420E-01 -5.61829E-01 - 2 -1.35882E-01 -4.14959E-01 - 3 -1.94967E-01 -4.56707E-02 - 4 -4.83526E-02 8.49845E-02 - 5 -1.19811E-01 -5.39978E-02 - 6 -7.36229E-03 -8.95423E-02 -6 0 *********** SCCS-asn-pro - 1 -3.67224E+00 4.68734E-02 - 2 1.77071E-01 3.46357E+00 - 3 3.13984E-01 -2.85396E-01 - 4 -8.86506E-01 -5.57566E-01 - 5 -1.14756E+00 9.67820E-01 - 6 5.91455E-01 -7.81408E-02 -6 0 *********** SCCS-glu-cys - 1 -4.83925E-01 -6.51298E-01 - 2 4.28198E-01 6.62544E-02 - 3 -1.08338E-01 -9.99842E-03 - 4 1.38581E-01 1.40218E-02 - 5 -8.30239E-02 -3.01554E-02 - 6 2.99992E-02 -1.72604E-01 -6 0 *********** SCCS-glu-met - 1 -3.93119E-01 -3.98059E-01 - 2 9.69646E-02 -2.72972E-01 - 3 -1.37647E-01 -9.00019E-02 - 4 -4.46393E-02 1.15511E-02 - 5 -1.00741E-01 -3.89598E-02 - 6 -2.45381E-02 -6.15883E-02 -6 0 *********** SCCS-glu-phe - 1 -3.95727E-01 -3.74910E-01 - 2 -1.01446E-01 -2.38418E-01 - 3 -1.30590E-01 -1.93845E-01 - 4 -1.19484E-01 7.51964E-02 - 5 -5.30626E-02 -5.84511E-02 - 6 -8.15070E-02 -1.80758E-01 -6 0 *********** SCCS-glu-ile - 1 -3.76411E-01 -4.69599E-01 - 2 1.27676E-01 -2.87101E-01 - 3 -1.87287E-01 -5.72492E-02 - 4 -5.37534E-02 -2.61303E-02 - 5 -1.47236E-01 -2.76259E-02 - 6 -2.62566E-02 -1.26201E-02 -6 0 *********** SCCS-glu-leu - 1 -4.24362E-01 -2.20791E-01 - 2 -9.48430E-02 -4.67883E-01 - 3 -1.29599E-01 -1.87328E-01 - 4 -7.47320E-02 7.40743E-02 - 5 -1.55034E-01 -5.66349E-02 - 6 -2.11177E-02 -6.92212E-02 -6 0 *********** SCCS-glu-val - 1 -4.62405E-01 -3.55735E-01 - 2 7.06503E-02 -3.87041E-01 - 3 -1.14871E-01 -1.22447E-01 - 4 -1.53633E-01 9.45069E-02 - 5 -6.44192E-03 -9.52620E-02 - 6 -8.99715E-02 -1.38035E-01 -6 0 *********** SCCS-glu-trp - 1 -4.24069E-01 -4.42051E-01 - 2 8.70206E-02 -2.06026E-01 - 3 -1.61927E-01 -1.04064E-01 - 4 -3.16868E-02 1.19989E-02 - 5 -1.22331E-01 -3.34510E-02 - 6 -2.03725E-02 -9.52521E-02 -6 0 *********** SCCS-glu-tyr - 1 -4.12882E-01 -3.75196E-01 - 2 -9.64704E-02 -1.81167E-01 - 3 -1.47505E-01 -1.66643E-01 - 4 -7.52565E-02 6.90457E-02 - 5 -7.95121E-02 -5.76465E-02 - 6 -4.72807E-02 -1.87221E-01 -6 0 *********** SCCS-glu-ala - 1 -4.50264E-01 -2.41613E-01 - 2 2.92979E-01 -4.03720E-01 - 3 -1.07326E-01 -2.86858E-02 - 4 1.07420E-02 9.28010E-03 - 5 -1.62466E-01 -6.07238E-02 - 6 3.08043E-02 1.59837E-02 -6 0 *********** SCCS-glu-gly +4 0 *********** SCCS-asn-thr + 1 3.01041E-01 -6.87682E-01 + 2 3.44749E-01 1.81216E-01 + 3 4.16396E-02 -8.47487E-02 + 4 -4.45363E-02 -4.98194E-03 +4 0 *********** SCCS-asn-ser + 1 7.09361E-01 -7.69862E-01 + 2 8.21010E-04 4.13794E-01 + 3 -1.25945E-01 6.26593E-02 + 4 -1.76184E-02 -1.81647E-02 +4 0 *********** SCCS-asn-gln + 1 2.43864E-01 -7.20861E-01 + 2 1.91086E-01 1.52343E-01 + 3 -2.69797E-02 6.76108E-03 + 4 -4.41378E-02 4.58135E-02 +4 0 *********** SCCS-asn-asn + 1 7.30592E-01 -5.65273E-01 + 2 -2.75405E-01 2.93682E-01 + 3 -2.05638E-02 -9.66590E-03 + 4 9.89644E-03 8.66577E-02 +4 0 *********** SCCS-asn-glu + 1 2.14632E-01 -7.88719E-01 + 2 2.97187E-01 1.15949E-01 + 3 -2.46968E-02 -1.43120E-03 + 4 -1.08428E-02 2.79630E-02 +4 0 *********** SCCS-asn-asp + 1 8.22186E-01 -5.80883E-01 + 2 -2.44168E-01 3.22652E-01 + 3 -1.32451E-02 2.30903E-02 + 4 1.41592E-02 7.94026E-02 +4 0 *********** SCCS-asn-his + 1 7.19791E-01 -5.65635E-01 + 2 -2.64163E-01 1.25458E-01 + 3 1.91594E-02 -1.18050E-01 + 4 3.78487E-02 5.24126E-02 +4 0 *********** SCCS-asn-arg + 1 6.43093E-02 -6.13105E-01 + 2 3.08886E-01 -7.30893E-02 + 3 -6.80516E-02 -4.40328E-02 + 4 -5.48462E-03 1.77752E-02 +4 0 *********** SCCS-asn-lys + 1 3.21498E-02 -5.46633E-01 + 2 4.33619E-01 -3.83997E-02 + 3 -2.22108E-02 -8.69999E-02 + 4 -1.23561E-03 5.22853E-03 +4 0 *********** SCCS-asn-pro + 1 7.96828E-01 -6.84591E-01 + 2 -5.26010E-02 4.56772E-01 + 3 -1.28984E-01 -2.92455E-04 + 4 1.10783E-01 -1.48442E-02 +4 0 *********** SCCS-glu-cys + 1 6.53687E-01 -4.34079E-01 + 2 1.22866E-01 1.34640E-01 + 3 -2.24722E-02 -4.32294E-02 + 4 1.06070E-02 -7.61586E-03 +4 0 *********** SCCS-glu-met + 1 2.86066E-01 -4.82459E-01 + 2 2.06963E-01 -3.97914E-03 + 3 -2.44571E-02 -3.93101E-02 + 4 -1.04628E-02 -4.58590E-03 +4 0 *********** SCCS-glu-phe + 1 2.15763E-01 -5.46055E-01 + 2 1.95022E-01 -1.48417E-01 + 3 -3.36618E-02 -1.10796E-02 + 4 -4.21384E-04 2.54868E-02 +4 0 *********** SCCS-glu-ile + 1 4.41373E-01 -5.32014E-01 + 2 2.34752E-01 2.82503E-02 + 3 -2.51430E-02 -6.01055E-02 + 4 7.50058E-03 -1.34671E-02 +4 0 *********** SCCS-glu-leu + 1 1.37141E-01 -4.97969E-01 + 2 2.90161E-01 -1.08859E-01 + 3 5.04866E-04 -1.64053E-02 + 4 -2.79236E-02 -8.20153E-03 +4 0 *********** SCCS-glu-val + 1 3.34791E-01 -5.20620E-01 + 2 3.01756E-01 2.81141E-02 + 3 -8.05096E-03 -4.20069E-02 + 4 -1.80520E-02 -3.07707E-02 +4 0 *********** SCCS-glu-trp + 1 3.03533E-01 -5.52919E-01 + 2 1.40792E-01 -4.61200E-02 + 3 -4.27719E-02 -1.67625E-02 + 4 -2.07383E-03 9.02039E-03 +4 0 *********** SCCS-glu-tyr + 1 1.99606E-01 -5.47577E-01 + 2 1.61049E-01 -1.51422E-01 + 3 -3.22340E-02 -1.13962E-02 + 4 -1.61419E-03 1.55745E-02 +4 0 *********** SCCS-glu-ala + 1 2.60662E-01 -3.28473E-01 + 2 3.02258E-01 1.58958E-01 + 3 5.30925E-03 -2.35769E-02 + 4 1.05477E-02 -3.63619E-02 +4 0 *********** SCCS-glu-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-glu-thr - 1 -3.46300E-01 -4.54820E-01 - 2 2.79076E-01 -2.35428E-01 - 3 -1.60513E-01 -2.12761E-01 - 4 -1.66896E-01 2.87269E-02 - 5 3.02522E-02 -8.25169E-02 - 6 -1.34128E-01 -1.92987E-01 -6 0 *********** SCCS-glu-ser - 1 -8.09848E-01 -8.35414E-01 - 2 6.96541E-01 3.10409E-01 - 3 1.97702E-02 -2.23115E-01 - 4 5.38167E-02 9.85310E-02 - 5 9.26524E-02 -6.68563E-02 - 6 -2.36952E-02 -4.82460E-01 -6 0 *********** SCCS-glu-gln - 1 -4.64697E-01 -4.83320E-01 - 2 2.66658E-01 -1.49366E-01 - 3 -1.15317E-01 -1.02810E-01 - 4 -3.67854E-04 1.04164E-02 - 5 -8.83899E-02 -3.72327E-02 - 6 -1.16800E-02 -1.25933E-01 -6 0 *********** SCCS-glu-asn - 1 -4.02183E-01 -7.44981E-01 - 2 3.80473E-01 2.59710E-01 - 3 -1.32614E-01 3.60203E-02 - 4 1.31910E-01 3.14564E-02 - 5 -1.67914E-01 3.70731E-03 - 6 4.12805E-02 -2.09748E-01 -6 0 *********** SCCS-glu-glu - 1 -5.09946E-01 -4.76098E-01 - 2 2.75008E-01 -2.48104E-01 - 3 -1.34941E-01 -1.19108E-01 - 4 -2.49491E-02 -1.14406E-02 - 5 -1.04198E-01 -4.35712E-02 - 6 -2.61808E-02 -8.55270E-02 -6 0 *********** SCCS-glu-asp - 1 -2.84960E-01 -6.02513E-01 - 2 4.48531E-01 1.03066E-01 - 3 -1.40949E-01 8.08122E-02 - 4 1.25542E-01 1.57985E-02 - 5 -1.16764E-01 -7.08610E-03 - 6 4.35504E-02 -1.12851E-01 -6 0 *********** SCCS-glu-his - 1 -4.07188E-01 -7.83162E-01 - 2 3.00161E-01 3.13014E-01 - 3 -1.63240E-01 -7.26344E-03 - 4 5.67369E-02 -6.28908E-04 - 5 -9.20148E-02 -3.56579E-02 - 6 1.68771E-02 -2.72410E-01 -6 0 *********** SCCS-glu-arg - 1 -4.18216E-01 -2.97057E-01 - 2 -3.33698E-02 -2.66117E-01 - 3 -1.38048E-01 -1.40957E-01 - 4 -8.99499E-02 7.72389E-02 - 5 -6.26684E-02 -5.93368E-02 - 6 -5.42176E-02 -1.31592E-01 -6 0 *********** SCCS-glu-lys - 1 -3.93136E-01 -2.92323E-01 - 2 -3.26113E-04 -3.79367E-01 - 3 -1.39488E-01 -1.16637E-01 - 4 -4.45234E-02 6.53483E-02 - 5 -1.58335E-01 -5.34744E-02 - 6 -4.87018E-03 -7.21846E-02 -6 0 *********** SCCS-glu-pro - 1 -3.22728E+01 2.76828E-01 - 2 3.15410E+01 2.14163E+00 - 3 -3.21600E+01 7.20103E-01 - 4 3.15072E+01 -8.47577E-02 - 5 -3.27421E+01 5.34799E-01 - 6 1.58796E+01 1.98602E-01 -6 0 *********** SCCS-asp-cys - 1 -3.52954E-01 -1.21645E+00 - 2 2.21333E-01 -1.93029E-01 - 3 -2.18015E-01 -7.31833E-02 - 4 -1.87280E-03 8.21963E-02 - 5 6.10175E-03 -7.28159E-02 - 6 -6.41219E-02 -2.90572E-01 -6 0 *********** SCCS-asp-met - 1 -3.95745E-01 -7.03791E-01 - 2 -1.42978E-02 -3.31229E-01 - 3 -1.75391E-01 -6.01463E-02 - 4 -7.96403E-02 7.63324E-02 - 5 -4.23240E-02 -5.55756E-02 - 6 -6.04913E-02 -1.36538E-01 -6 0 *********** SCCS-asp-phe - 1 -4.56026E-01 -7.92210E-01 - 2 -2.09706E-01 -2.49879E-01 - 3 -1.12844E-01 -2.25917E-01 - 4 -1.07112E-01 1.42175E-01 - 5 3.79239E-02 -1.22999E-01 - 6 -1.20597E-01 -3.59660E-01 -6 0 *********** SCCS-asp-ile - 1 -3.95318E-01 -9.10024E-01 - 2 -2.67416E-02 -3.48730E-01 - 3 -3.02038E-01 -9.96869E-02 - 4 -1.58748E-01 1.41879E-01 - 5 2.93623E-02 -2.62496E-02 - 6 -7.20971E-02 -2.04820E-01 -6 0 *********** SCCS-asp-leu - 1 -4.22149E-01 -6.34803E-01 - 2 -1.45220E-01 -5.77916E-01 - 3 -2.51513E-01 -6.08448E-02 - 4 1.08794E-02 8.73552E-02 - 5 -2.17136E-01 -3.99329E-02 - 6 4.45664E-02 -4.44983E-02 -6 0 *********** SCCS-asp-val - 1 -4.67524E-01 -7.80561E-01 - 2 -1.03988E-02 -3.66211E-01 - 3 -2.37349E-01 -2.60624E-01 - 4 -2.38084E-01 1.91404E-01 - 5 1.16954E-01 -6.17612E-02 - 6 -1.28134E-01 -3.18337E-01 -6 0 *********** SCCS-asp-trp - 1 -4.63547E-01 -8.07769E-01 - 2 -1.23520E-01 -1.64406E-01 - 3 -1.27800E-01 -5.46336E-02 - 4 -1.23681E-02 1.79990E-02 - 5 -1.19191E-01 -6.49684E-02 - 6 -3.83501E-02 -1.72175E-01 -6 0 *********** SCCS-asp-tyr - 1 -4.76082E-01 -7.86935E-01 - 2 -2.30890E-01 -1.81926E-01 - 3 -1.49339E-01 -2.35846E-01 - 4 -1.49388E-01 1.57514E-01 - 5 4.67536E-02 -1.46085E-01 - 6 -1.46854E-01 -4.18679E-01 -6 0 *********** SCCS-asp-ala - 1 -2.32058E-01 -6.32426E-01 - 2 4.50134E-01 -5.03699E-01 - 3 -4.30041E-01 -2.09810E-02 - 4 1.12163E-01 -4.00665E-02 - 5 -3.13276E-01 3.18392E-02 - 6 6.21935E-02 1.02867E-01 -6 0 *********** SCCS-asp-gly +4 0 *********** SCCS-glu-thr + 1 4.14591E-01 -4.92306E-01 + 2 2.06813E-01 1.14666E-01 + 3 1.04520E-02 -4.84441E-02 + 4 1.55668E-03 -2.39491E-02 +4 0 *********** SCCS-glu-ser + 1 8.20411E-01 -3.74788E-01 + 2 1.41651E-01 2.12538E-01 + 3 -6.21859E-03 -1.79885E-02 + 4 3.80900E-02 -4.92337E-03 +4 0 *********** SCCS-glu-gln + 1 3.76192E-01 -5.30580E-01 + 2 1.42354E-01 5.64657E-02 + 3 -5.15342E-02 -1.01811E-04 + 4 -2.54485E-02 8.47337E-03 +4 0 *********** SCCS-glu-asn + 1 6.68741E-01 -3.25679E-01 + 2 5.95386E-02 2.08143E-01 + 3 -3.75853E-02 -3.46718E-02 + 4 8.52328E-03 3.37193E-02 +4 0 *********** SCCS-glu-glu + 1 3.97863E-01 -5.90618E-01 + 2 1.81295E-01 2.15547E-02 + 3 -3.83104E-02 -5.40193E-03 + 4 -1.75773E-02 -1.93044E-03 +4 0 *********** SCCS-glu-asp + 1 7.26648E-01 -3.38866E-01 + 2 9.14696E-02 2.01477E-01 + 3 -2.62763E-03 -2.50737E-02 + 4 1.37337E-02 3.33863E-02 +4 0 *********** SCCS-glu-his + 1 6.45652E-01 -3.22105E-01 + 2 2.88133E-02 1.41654E-01 + 3 1.41278E-02 -7.41916E-02 + 4 1.84667E-02 3.66436E-02 +4 0 *********** SCCS-glu-arg + 1 1.47048E-01 -5.09324E-01 + 2 1.93342E-01 -8.72346E-02 + 3 -2.65704E-02 -3.06199E-02 + 4 -1.38107E-02 1.72608E-03 +4 0 *********** SCCS-glu-lys + 1 1.27552E-01 -4.60023E-01 + 2 2.41286E-01 -5.68118E-02 + 3 -1.10430E-02 -2.82039E-02 + 4 -1.80561E-02 -1.09528E-02 +4 0 *********** SCCS-glu-pro + 1 8.38284E-01 -3.23945E-01 + 2 1.06881E-01 1.92895E-01 + 3 5.24047E-02 -7.01651E-02 + 4 1.19062E-01 1.62763E-02 +4 0 *********** SCCS-asp-cys + 1 4.83105E-01 -8.50263E-01 + 2 -4.11716E-02 3.00082E-01 + 3 3.82279E-02 -1.71003E-01 + 4 -8.20459E-02 -5.36035E-02 +4 0 *********** SCCS-asp-met + 1 1.40426E-01 -6.26797E-01 + 2 2.56246E-01 1.79435E-01 + 3 -2.10572E-02 -1.16520E-01 + 4 -4.84116E-02 3.00437E-02 +4 0 *********** SCCS-asp-phe + 1 1.56568E-01 -6.37251E-01 + 2 3.27439E-01 1.39893E-02 + 3 -1.14869E-01 -8.95667E-03 + 4 -2.77096E-02 6.44187E-02 +4 0 *********** SCCS-asp-ile + 1 2.15592E-01 -7.70118E-01 + 2 2.70457E-01 2.89710E-01 + 3 3.17738E-03 -1.85282E-01 + 4 -6.27790E-02 2.14411E-02 +4 0 *********** SCCS-asp-leu + 1 -2.93893E-02 -5.75986E-01 + 2 5.44014E-01 1.32738E-01 + 3 -1.10651E-01 -3.60087E-02 + 4 2.26130E-02 4.31327E-02 +4 0 *********** SCCS-asp-val + 1 1.07323E-01 -7.01274E-01 + 2 3.61795E-01 3.45811E-01 + 3 -1.24262E-02 -1.76175E-01 + 4 -7.10526E-02 3.98444E-02 +4 0 *********** SCCS-asp-trp + 1 1.86159E-01 -7.22919E-01 + 2 1.85783E-01 4.21482E-02 + 3 -9.32844E-02 -5.54396E-02 + 4 -2.55758E-02 6.06168E-02 +4 0 *********** SCCS-asp-tyr + 1 1.39018E-01 -6.33202E-01 + 2 3.11716E-01 -1.63136E-02 + 3 -9.24718E-02 -1.39666E-02 + 4 -3.23903E-02 7.58724E-02 +4 0 *********** SCCS-asp-ala + 1 2.56086E-01 -3.90897E-01 + 2 2.57773E-01 4.97315E-01 + 3 5.59778E-03 -1.74054E-01 + 4 -5.38422E-02 1.42699E-02 +4 0 *********** SCCS-asp-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-asp-thr - 1 -2.96801E-01 -7.11565E-01 - 2 2.07561E-01 -4.28272E-01 - 3 -2.75265E-01 -1.96542E-01 - 4 -1.02218E-01 -5.41524E-02 - 5 -1.21109E-01 -5.19017E-02 - 6 -5.22935E-02 -8.32035E-02 -6 0 *********** SCCS-asp-ser - 1 -5.19174E-01 -1.72903E+00 - 2 5.48601E-01 -9.01117E-02 - 3 -1.07748E-01 -2.61897E-01 - 4 3.06619E-02 6.93575E-02 - 5 -1.37603E-03 -5.34243E-02 - 6 -5.73852E-02 -4.81042E-01 -6 0 *********** SCCS-asp-gln - 1 -4.61379E-01 -8.58253E-01 - 2 8.17725E-02 -1.51520E-01 - 3 -1.30568E-01 -6.45556E-02 - 4 -8.74168E-03 2.88781E-02 - 5 -4.98967E-02 -7.09336E-02 - 6 -5.40534E-02 -2.01335E-01 -6 0 *********** SCCS-asp-asn - 1 -2.24117E-03 -1.07526E+00 - 2 3.79431E-01 2.34388E-01 - 3 -2.13192E-01 -1.07573E-01 - 4 9.44475E-02 2.95296E-02 - 5 -1.65426E-01 -3.27545E-02 - 6 2.88829E-02 -3.62430E-01 -6 0 *********** SCCS-asp-glu - 1 -5.43235E-01 -9.33408E-01 - 2 3.77760E-02 -2.55719E-01 - 3 -1.63582E-01 -5.75832E-02 - 4 -3.43118E-02 1.69303E-02 - 5 -6.61767E-02 -7.15137E-02 - 6 -6.05608E-02 -1.77847E-01 -6 0 *********** SCCS-asp-asp - 1 2.17163E-01 -8.90870E-01 - 2 6.60009E-01 1.29795E-01 - 3 -8.30166E-02 -2.40335E-01 - 4 -5.40702E-02 7.35194E-02 - 5 1.07373E-02 -7.22221E-02 - 6 -4.37594E-02 -4.23589E-01 -6 0 *********** SCCS-asp-his - 1 6.09761E-02 -1.31169E+00 - 2 -2.13485E-02 1.72700E-01 - 3 -1.18879E-01 -4.46483E-02 - 4 -4.93479E-02 5.14306E-02 - 5 -8.30584E-02 -7.18622E-02 - 6 -4.02941E-02 -3.93830E-01 -6 0 *********** SCCS-asp-arg - 1 -4.63187E-01 -5.50821E-01 - 2 -7.41568E-02 -2.97612E-01 - 3 -2.11668E-01 -6.72155E-02 - 4 8.58760E-03 3.28651E-02 - 5 -1.31738E-01 -3.72341E-02 - 6 -9.44403E-03 -8.43181E-02 -6 0 *********** SCCS-asp-lys - 1 -3.83336E-01 -5.61383E-01 - 2 -1.11841E-01 -4.25025E-01 - 3 -1.90188E-01 -4.98107E-02 - 4 -5.88165E-02 8.49811E-02 - 5 -1.07852E-01 -5.58818E-02 - 6 -9.66201E-03 -8.16972E-02 -6 0 *********** SCCS-asp-pro - 1 -2.83195E+00 1.42514E-01 - 2 1.40687E-01 2.73096E+00 - 3 1.93788E-01 8.37874E-02 - 4 -6.30711E-01 -3.69117E-01 - 5 -1.16730E+00 8.66219E-01 - 6 4.46134E-01 1.07090E-01 -6 0 *********** SCCS-his-cys - 1 -3.20786E-01 -1.12470E+00 - 2 3.59659E-01 9.54694E-02 - 3 -1.82801E-01 -2.11047E-01 - 4 -6.08196E-02 1.23057E-01 - 5 4.55057E-02 -8.97291E-02 - 6 -9.88602E-02 -4.81590E-01 -6 0 *********** SCCS-his-met - 1 -3.83211E-01 -6.53762E-01 - 2 7.59601E-03 -3.10874E-01 - 3 -1.75426E-01 -7.12684E-02 - 4 -7.20627E-02 5.19460E-02 - 5 -5.70430E-02 -4.96980E-02 - 6 -5.16797E-02 -1.16673E-01 -6 0 *********** SCCS-his-phe - 1 -4.42526E-01 -7.17041E-01 - 2 -1.43055E-01 -3.29144E-01 - 3 -2.48077E-01 -4.17076E-02 - 4 5.84178E-02 2.13563E-02 - 5 -2.11381E-01 -3.95820E-02 - 6 1.66644E-02 -8.90761E-02 -6 0 *********** SCCS-his-ile - 1 -4.28888E-01 -7.81529E-01 - 2 -1.92582E-02 -3.88087E-01 - 3 -2.51867E-01 -6.02494E-02 - 4 -1.27270E-01 8.07236E-02 - 5 -2.97712E-02 -3.07792E-02 - 6 -6.16994E-02 -1.12957E-01 -6 0 *********** SCCS-his-leu - 1 -4.03019E-01 -5.18938E-01 - 2 -2.07036E-01 -5.87930E-01 - 3 -1.58196E-01 -1.17402E-01 - 4 -1.49763E-01 1.54545E-01 - 5 -4.75673E-02 -8.21038E-02 - 6 -4.47958E-02 -1.30153E-01 -6 0 *********** SCCS-his-val - 1 -4.35109E-01 -6.79112E-01 - 2 4.42526E-02 -4.97888E-01 - 3 -3.90576E-01 -4.11183E-02 - 4 -2.32712E-02 1.34246E-02 - 5 -1.92111E-01 1.68854E-02 - 6 1.54815E-02 3.53664E-02 -6 0 *********** SCCS-his-trp - 1 -4.76160E-01 -7.26406E-01 - 2 -1.15604E-01 -1.94527E-01 - 3 -1.30985E-01 -1.21573E-01 - 4 -6.81380E-02 5.68696E-02 - 5 -6.52561E-02 -7.30112E-02 - 6 -6.49105E-02 -2.14156E-01 -6 0 *********** SCCS-his-tyr - 1 -4.19319E-01 -7.25369E-01 - 2 -1.81033E-01 -2.54103E-01 - 3 -1.61864E-01 -8.54866E-02 - 4 -1.79162E-02 4.53691E-02 - 5 -1.07122E-01 -9.38599E-02 - 6 -5.47608E-02 -1.89819E-01 -6 0 *********** SCCS-his-ala - 1 -2.94434E-01 -5.57306E-01 - 2 3.87727E-01 -3.20713E-01 - 3 -1.46438E-01 -2.59533E-01 - 4 -2.50631E-01 9.81309E-02 - 5 1.24331E-01 -7.80872E-02 - 6 -1.58315E-01 -2.48968E-01 -6 0 *********** SCCS-his-gly +4 0 *********** SCCS-asp-thr + 1 2.03327E-01 -7.52847E-01 + 2 2.11769E-01 3.13518E-01 + 3 4.13921E-02 -1.45323E-01 + 4 -7.74979E-02 -1.39205E-02 +4 0 *********** SCCS-asp-ser + 1 7.12075E-01 -9.85017E-01 + 2 -3.08707E-01 2.23254E-01 + 3 1.47396E-02 -5.12763E-02 + 4 1.54081E-02 -1.22346E-01 +4 0 *********** SCCS-asp-gln + 1 2.21200E-01 -7.68690E-01 + 2 7.23771E-02 2.11751E-01 + 3 -5.61602E-02 -5.74124E-02 + 4 -8.91043E-02 3.00415E-02 +4 0 *********** SCCS-asp-asn + 1 6.98852E-01 -7.09029E-01 + 2 -4.32059E-01 1.42390E-01 + 3 -3.93393E-03 -5.02545E-02 + 4 -5.04558E-02 -6.01278E-04 +4 0 *********** SCCS-asp-glu + 1 1.65649E-01 -8.47903E-01 + 2 1.61248E-01 2.23107E-01 + 3 -6.72565E-02 -6.83504E-02 + 4 -7.00816E-02 4.97329E-02 +4 0 *********** SCCS-asp-asp + 1 7.63495E-01 -7.65348E-01 + 2 -4.52690E-01 1.51719E-01 + 3 1.68828E-02 -3.35116E-02 + 4 -2.09857E-02 -2.80251E-02 +4 0 *********** SCCS-asp-his + 1 7.10676E-01 -6.82044E-01 + 2 -3.51444E-01 1.93903E-02 + 3 8.86603E-02 -1.24592E-01 + 4 3.95921E-04 -1.62392E-02 +4 0 *********** SCCS-asp-arg + 1 2.65954E-02 -6.09657E-01 + 2 3.01188E-01 6.08210E-02 + 3 -7.38203E-02 -6.21253E-02 + 4 -1.07636E-02 3.65483E-02 +4 0 *********** SCCS-asp-lys + 1 -3.73791E-02 -5.56543E-01 + 2 4.02407E-01 1.23485E-01 + 3 -2.51472E-02 -9.55247E-02 + 4 -2.21670E-02 3.51783E-02 +4 0 *********** SCCS-asp-pro + 1 9.73967E-01 -1.11933E+00 + 2 -3.14059E-01 2.47529E-01 + 3 9.04799E-02 -1.17972E-01 + 4 1.73933E-01 -1.08927E-01 +4 0 *********** SCCS-his-cys + 1 7.27451E-01 -6.17263E-01 + 2 2.24001E-01 1.86860E-01 + 3 -1.29393E-01 -4.74275E-02 + 4 -4.47830E-03 2.39322E-02 +4 0 *********** SCCS-his-met + 1 2.94987E-01 -5.94858E-01 + 2 3.46150E-01 -1.93141E-02 + 3 -5.02700E-02 -5.86869E-02 + 4 -1.14174E-02 -3.22966E-03 +4 0 *********** SCCS-his-phe + 1 2.56331E-01 -6.65620E-01 + 2 3.20692E-01 -2.39858E-01 + 3 -2.38650E-02 -6.01628E-02 + 4 -2.90476E-03 4.87464E-02 +4 0 *********** SCCS-his-ile + 1 5.14914E-01 -6.54449E-01 + 2 3.89567E-01 6.45248E-02 + 3 -1.23832E-02 -9.75621E-02 + 4 1.81857E-02 -2.40620E-02 +4 0 *********** SCCS-his-leu + 1 2.11255E-01 -6.01120E-01 + 2 4.80494E-01 -1.65429E-01 + 3 -3.59946E-02 -3.36199E-02 + 4 -2.83814E-02 -2.57269E-02 +4 0 *********** SCCS-his-val + 1 3.45382E-01 -6.25744E-01 + 2 5.10689E-01 6.28737E-02 + 3 5.24011E-02 -5.08175E-02 + 4 5.49148E-04 -7.00880E-02 +4 0 *********** SCCS-his-trp + 1 3.30128E-01 -6.99195E-01 + 2 1.86006E-01 -9.33053E-02 + 3 -8.47779E-02 2.85921E-03 + 4 5.21840E-03 2.78977E-02 +4 0 *********** SCCS-his-tyr + 1 2.05324E-01 -6.55546E-01 + 2 2.52059E-01 -2.50816E-01 + 3 -4.66802E-02 -7.38547E-02 + 4 -1.96874E-02 4.25820E-02 +4 0 *********** SCCS-his-ala + 1 3.78082E-01 -3.77172E-01 + 2 4.30375E-01 2.55483E-01 + 3 -3.69011E-02 -1.48321E-01 + 4 3.08071E-03 -8.23733E-02 +4 0 *********** SCCS-his-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-his-thr - 1 -3.18023E-01 -6.46140E-01 - 2 2.15357E-01 -5.46092E-01 - 3 -2.44200E-01 -1.09070E-01 - 4 -5.82679E-02 -1.04531E-01 - 5 -1.47183E-01 -4.02594E-02 - 6 -3.59212E-02 5.03705E-02 -6 0 *********** SCCS-his-ser - 1 -4.04880E-01 -1.38273E+00 - 2 7.34967E-01 1.34541E-01 - 3 -1.40744E-01 -1.93286E-01 - 4 1.24271E-01 9.80781E-03 - 5 -8.34007E-02 -4.13262E-02 - 6 1.77648E-02 -4.05378E-01 -6 0 *********** SCCS-his-gln - 1 -4.45795E-01 -7.91044E-01 - 2 1.25418E-01 -1.62270E-01 - 3 -8.61751E-02 -1.11377E-01 - 4 -1.47294E-02 4.27514E-02 - 5 -3.36547E-02 -6.12181E-02 - 6 -4.48218E-02 -2.20835E-01 -6 0 *********** SCCS-his-asn - 1 5.34751E-02 -1.01359E+00 - 2 2.47598E-01 3.35341E-01 - 3 -1.91970E-02 -1.53944E-01 - 4 -3.54560E-02 8.50663E-02 - 5 3.08194E-02 -8.67889E-02 - 6 -6.82872E-02 -4.83537E-01 -6 0 *********** SCCS-his-glu - 1 -5.35647E-01 -8.40455E-01 - 2 9.98811E-02 -2.62456E-01 - 3 -9.73287E-02 -1.25479E-01 - 4 -4.75192E-02 4.78952E-02 - 5 -3.81493E-02 -7.95862E-02 - 6 -6.21515E-02 -2.22484E-01 -6 0 *********** SCCS-his-asp - 1 2.43610E-01 -7.99649E-01 - 2 5.08447E-01 1.58675E-01 - 3 -3.06751E-02 -1.29208E-01 - 4 3.78434E-02 6.97393E-02 - 5 4.84425E-03 -4.82050E-02 - 6 -2.16436E-02 -3.35345E-01 -6 0 *********** SCCS-his-his - 1 -4.34064E-02 -1.15544E+00 - 2 1.16687E-01 2.18573E-01 - 3 -1.27751E-01 -8.29804E-02 - 4 -5.00485E-02 4.90286E-02 - 5 -7.58662E-02 -5.67584E-02 - 6 -5.92106E-02 -3.92278E-01 -6 0 *********** SCCS-his-arg - 1 -4.28318E-01 -5.31935E-01 - 2 -9.11069E-02 -3.28713E-01 - 3 -1.91363E-01 -8.27810E-02 - 4 -2.18027E-02 6.44928E-02 - 5 -1.06718E-01 -5.26145E-02 - 6 -2.92614E-02 -1.13546E-01 -6 0 *********** SCCS-his-lys - 1 -3.93069E-01 -5.09627E-01 - 2 -9.66449E-02 -3.96785E-01 - 3 -1.68484E-01 -1.19507E-01 - 4 -1.25212E-01 1.27382E-01 - 5 -2.32443E-02 -6.21496E-02 - 6 -5.51726E-02 -1.52834E-01 -6 0 *********** SCCS-his-pro - 1 -1.33039E+00 -2.46431E-01 - 2 -7.20840E-01 2.73699E+00 - 3 2.42245E-01 6.28979E-01 - 4 -7.07569E-01 -1.03412E-02 - 5 -4.95009E-01 4.39986E-01 - 6 -1.68755E-03 -2.71971E-01 -6 0 *********** SCCS-arg-cys - 1 -4.78527E-01 -8.25180E-01 - 2 4.22481E-01 5.42955E-02 - 3 -1.03641E-01 -5.55069E-02 - 4 -8.31879E-03 8.39725E-02 - 5 -1.12290E-02 -7.60975E-02 - 6 -5.47516E-02 -3.05759E-01 -6 0 *********** SCCS-arg-met - 1 -3.85901E-01 -5.07367E-01 - 2 1.03269E-01 -2.68768E-01 - 3 -1.28126E-01 -1.11675E-01 - 4 -9.11320E-02 3.63696E-02 - 5 -5.43876E-02 -6.16474E-02 - 6 -5.28023E-02 -1.28482E-01 -6 0 *********** SCCS-arg-phe - 1 -3.55897E-01 -5.40089E-01 - 2 -5.29262E-02 -3.23248E-01 - 3 -1.18871E-01 -1.77781E-01 - 4 -6.98542E-02 6.70838E-02 - 5 -1.05183E-01 -4.89220E-02 - 6 -6.07785E-02 -1.61799E-01 -6 0 *********** SCCS-arg-ile - 1 -4.15161E-01 -6.01122E-01 - 2 1.17784E-01 -2.47540E-01 - 3 -1.59388E-01 -1.48810E-01 - 4 -1.48882E-01 4.36632E-02 - 5 -2.06171E-02 -5.92051E-02 - 6 -8.93784E-02 -1.74431E-01 -6 0 *********** SCCS-arg-leu - 1 -3.58649E-01 -4.24699E-01 - 2 -3.08975E-02 -5.75090E-01 - 3 -1.68173E-01 -1.35823E-01 - 4 -6.88970E-02 5.58886E-02 - 5 -1.94943E-01 -7.01329E-02 - 6 1.03734E-02 -4.58757E-02 -6 0 *********** SCCS-arg-val - 1 -3.92529E-01 -5.21310E-01 - 2 1.25695E-01 -3.75399E-01 - 3 -1.95371E-01 -1.64184E-01 - 4 -1.60094E-01 2.12237E-02 - 5 -6.43223E-02 -3.82304E-02 - 6 -6.85504E-02 -9.32681E-02 -6 0 *********** SCCS-arg-trp - 1 -4.22532E-01 -5.58050E-01 - 2 1.56771E-02 -1.73637E-01 - 3 -1.08171E-01 -1.45769E-01 - 4 -7.01390E-02 2.76323E-02 - 5 -8.42156E-02 -6.02564E-02 - 6 -5.15502E-02 -1.75953E-01 -6 0 *********** SCCS-arg-tyr - 1 -3.62805E-01 -5.49303E-01 - 2 -7.33357E-02 -2.77756E-01 - 3 -1.16191E-01 -2.08924E-01 - 4 -1.01933E-01 7.72644E-02 - 5 -4.87609E-02 -7.22764E-02 - 6 -7.31738E-02 -2.16710E-01 -6 0 *********** SCCS-arg-ala - 1 -1.73746E-01 -4.69360E-01 - 2 3.98472E-01 -3.53253E-01 - 3 -2.30868E-01 -3.65130E-02 - 4 6.98958E-02 -5.24757E-02 - 5 -2.09480E-01 -1.26925E-02 - 6 3.13435E-02 3.98860E-02 -6 0 *********** SCCS-arg-gly +4 0 *********** SCCS-his-thr + 1 4.59510E-01 -6.14091E-01 + 2 3.88660E-01 1.39503E-01 + 3 -1.34841E-03 -6.82452E-02 + 4 9.93568E-03 -3.76383E-02 +4 0 *********** SCCS-his-ser + 1 9.85580E-01 -5.45681E-01 + 2 2.59144E-01 3.51969E-01 + 3 -1.14864E-01 1.59596E-02 + 4 2.50892E-02 2.75788E-02 +4 0 *********** SCCS-his-gln + 1 3.80313E-01 -6.76119E-01 + 2 2.07198E-01 7.93258E-02 + 3 -9.89995E-02 4.14622E-02 + 4 -3.20785E-02 3.47803E-02 +4 0 *********** SCCS-his-asn + 1 7.73626E-01 -5.06495E-01 + 2 5.64873E-02 3.00441E-01 + 3 -1.26639E-01 -2.65754E-02 + 4 -2.40404E-02 3.74091E-02 +4 0 *********** SCCS-his-glu + 1 4.12108E-01 -7.48491E-01 + 2 2.82602E-01 2.33478E-02 + 3 -8.39211E-02 3.42983E-02 + 4 -4.87447E-03 1.51172E-02 +4 0 *********** SCCS-his-asp + 1 8.79814E-01 -5.19494E-01 + 2 9.46259E-02 2.93607E-01 + 3 -6.31803E-02 -1.92788E-02 + 4 6.62348E-03 4.73476E-02 +4 0 *********** SCCS-his-his + 1 7.89513E-01 -4.79056E-01 + 2 -5.00126E-02 1.48417E-01 + 3 5.22344E-03 -1.41744E-01 + 4 2.22199E-02 3.77415E-02 +4 0 *********** SCCS-his-arg + 1 1.23988E-01 -6.17788E-01 + 2 2.74559E-01 -1.55957E-01 + 3 -5.46513E-02 -4.57139E-02 + 4 -1.21850E-02 5.37295E-03 +4 0 *********** SCCS-his-lys + 1 1.36874E-01 -5.49372E-01 + 2 3.98429E-01 -9.82276E-02 + 3 -2.89139E-02 -6.02261E-02 + 4 -1.21036E-02 -2.68769E-02 +4 0 *********** SCCS-his-pro + 1 1.11445E+00 -2.83047E-01 + 2 9.70944E-02 5.11328E-01 + 3 -1.58876E-01 -9.94195E-02 + 4 5.62044E-02 1.22755E-02 +4 0 *********** SCCS-arg-cys + 1 4.83043E-01 8.05269E-02 + 2 6.62858E-02 -8.76990E-02 + 3 6.52651E-03 -6.39895E-02 + 4 4.58964E-02 -2.81111E-02 +4 0 *********** SCCS-arg-met + 1 3.53757E-01 -7.83721E-02 + 2 -5.05327E-02 -3.53860E-02 + 3 -2.23256E-02 -8.98578E-03 + 4 -7.23374E-03 -1.07788E-02 +4 0 *********** SCCS-arg-phe + 1 3.49698E-01 -1.42041E-01 + 2 -5.78637E-02 1.33073E-02 + 3 -3.96744E-02 1.13751E-02 + 4 -2.68967E-02 -6.88529E-03 +4 0 *********** SCCS-arg-ile + 1 4.26213E-01 -4.48649E-02 + 2 -4.21672E-02 -6.42310E-02 + 3 -2.25076E-02 -2.02787E-02 + 4 5.51533E-03 -2.68091E-02 +4 0 *********** SCCS-arg-leu + 1 3.31689E-01 -1.79217E-01 + 2 -1.02750E-01 1.43590E-02 + 3 -4.89729E-02 -1.11282E-02 + 4 -5.22584E-02 -6.73114E-03 +4 0 *********** SCCS-arg-val + 1 4.01014E-01 -9.47134E-02 + 2 -7.88450E-02 -5.46381E-02 + 3 -3.42643E-02 -1.56198E-02 + 4 -8.53573E-03 -3.14686E-02 +4 0 *********** SCCS-arg-trp + 1 3.77877E-01 -8.81707E-02 + 2 -3.52631E-02 -4.05910E-02 + 3 -2.28127E-02 3.00764E-03 + 4 -6.61293E-03 -4.39263E-03 +4 0 *********** SCCS-arg-tyr + 1 3.39202E-01 -1.48287E-01 + 2 -5.09901E-02 1.29384E-02 + 3 -3.12958E-02 1.89707E-02 + 4 -2.79499E-02 4.51563E-03 +4 0 *********** SCCS-arg-ala + 1 3.27350E-01 -4.65648E-04 + 2 -9.34329E-02 -7.20440E-02 + 3 1.54437E-02 -5.41022E-02 + 4 1.50233E-02 -4.27157E-02 +4 0 *********** SCCS-arg-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-arg-thr - 1 -4.14100E-01 -4.92274E-01 - 2 3.13638E-01 -3.28985E-01 - 3 -2.39086E-01 -1.23907E-01 - 4 2.46989E-02 -7.08241E-02 - 5 -1.99334E-01 -4.48631E-02 - 6 -1.00821E-02 -2.77504E-02 -6 0 *********** SCCS-arg-ser - 1 -7.69408E-01 -9.77691E-01 - 2 7.93419E-01 1.49429E-01 - 3 -7.55144E-02 -5.96041E-02 - 4 2.22590E-01 2.55269E-02 - 5 -1.14764E-01 -6.36299E-03 - 6 8.87912E-02 -2.62962E-01 -6 0 *********** SCCS-arg-gln - 1 -4.46927E-01 -6.24486E-01 - 2 1.88163E-01 -8.95421E-02 - 3 -8.32368E-02 -1.23452E-01 - 4 -3.93165E-02 2.59693E-02 - 5 -3.58699E-02 -5.34086E-02 - 6 -5.02357E-02 -2.06729E-01 -6 0 *********** SCCS-arg-asn - 1 2.82695E-02 -8.03608E-01 - 2 1.76719E-01 4.29340E-01 - 3 -1.72577E-03 -5.88066E-02 - 4 -4.69838E-02 7.85628E-02 - 5 -1.63873E-02 -2.49263E-02 - 6 -3.61952E-02 -3.83672E-01 -6 0 *********** SCCS-arg-glu - 1 -5.46074E-01 -6.29612E-01 - 2 1.93568E-01 -1.81833E-01 - 3 -1.01698E-01 -1.37293E-01 - 4 -6.51850E-02 2.43652E-02 - 5 -4.34599E-02 -6.05207E-02 - 6 -6.04025E-02 -1.94963E-01 -6 0 *********** SCCS-arg-asp - 1 6.92154E-02 -6.63720E-01 - 2 4.37121E-01 4.25647E-01 - 3 -3.98101E-02 -9.77416E-02 - 4 -3.41844E-02 1.60158E-01 - 5 4.96039E-02 -3.71941E-02 - 6 -6.88111E-02 -4.39348E-01 -6 0 *********** SCCS-arg-his - 1 -5.83580E-02 -8.76410E-01 - 2 1.39428E-01 3.87431E-01 - 3 -6.17208E-02 -4.91109E-02 - 4 -4.49201E-02 7.18106E-02 - 5 -4.05458E-02 -4.64040E-02 - 6 -5.18419E-02 -3.91509E-01 -6 0 *********** SCCS-arg-arg - 1 -4.13589E-01 -4.17611E-01 - 2 2.12279E-02 -3.02658E-01 - 3 -1.93544E-01 -9.53490E-02 - 4 -1.25278E-02 3.24797E-02 - 5 -1.42395E-01 -3.01640E-02 - 6 -1.03181E-02 -6.73874E-02 -6 0 *********** SCCS-arg-lys - 1 -3.51275E-01 -4.07501E-01 - 2 -1.38057E-03 -3.95271E-01 - 3 -1.46120E-01 -1.23021E-01 - 4 -9.47377E-02 6.15999E-02 - 5 -8.53676E-02 -5.32753E-02 - 6 -3.99144E-02 -8.39244E-02 -6 0 *********** SCCS-arg-pro - 1 -5.25473E-01 1.05106E-01 - 2 -8.61041E-01 2.07328E+00 - 3 2.54418E-01 6.31488E-01 - 4 -3.59968E-01 -2.50930E-02 - 5 -6.11025E-01 2.56967E-01 - 6 -1.82642E-01 -1.32984E-01 -6 0 *********** SCCS-lys-cys - 1 -4.83730E-01 -4.72326E-01 - 2 4.82467E-01 1.00430E-01 - 3 -7.93765E-02 -3.14817E-02 - 4 8.68180E-02 2.25662E-02 - 5 -6.03377E-02 -8.08710E-03 - 6 2.01900E-02 -1.58301E-01 -6 0 *********** SCCS-lys-met - 1 -3.21718E-01 -2.81874E-01 - 2 1.71956E-01 -2.77428E-01 - 3 -1.12977E-01 -1.20451E-01 - 4 -6.59346E-02 1.91033E-02 - 5 -7.83753E-02 -5.22561E-02 - 6 -4.49423E-02 -7.66441E-02 -6 0 *********** SCCS-lys-phe - 1 -2.83261E-01 -2.82225E-01 - 2 -4.67123E-02 -3.05368E-01 - 3 -1.24081E-01 -2.25716E-01 - 4 -1.34173E-01 9.75968E-02 - 5 -2.80280E-02 -6.88668E-02 - 6 -7.80157E-02 -1.83762E-01 -6 0 *********** SCCS-lys-ile - 1 -2.84233E-01 -3.38287E-01 - 2 2.20427E-01 -2.64004E-01 - 3 -1.58959E-01 -1.44948E-01 - 4 -8.97810E-02 -2.09634E-02 - 5 -1.09463E-01 -5.26377E-02 - 6 -5.57165E-02 -7.68775E-02 -6 0 *********** SCCS-lys-leu - 1 -2.73724E-01 -2.52138E-01 - 2 6.12377E-02 -5.58331E-01 - 3 -1.98930E-01 -1.72644E-01 - 4 -5.48866E-02 4.79222E-02 - 5 -1.99182E-01 -4.91883E-02 - 6 1.69523E-02 -1.37420E-02 -6 0 *********** SCCS-lys-val - 1 -2.98627E-01 -2.75707E-01 - 2 1.14463E-01 -3.54748E-01 - 3 -1.16298E-01 -1.77887E-01 - 4 -1.24187E-01 -3.75858E-03 - 5 -6.11690E-02 -5.86659E-02 - 6 -8.37663E-02 -6.61661E-02 -6 0 *********** SCCS-lys-trp - 1 -2.80578E-01 -3.21996E-01 - 2 1.02842E-01 -2.42915E-01 - 3 -1.59496E-01 -1.27884E-01 - 4 -4.35302E-02 3.72282E-02 - 5 -1.03763E-01 -3.99550E-02 - 6 -2.59685E-02 -9.79900E-02 -6 0 *********** SCCS-lys-tyr - 1 -2.92728E-01 -2.88922E-01 - 2 -6.36405E-02 -2.53431E-01 - 3 -1.34377E-01 -2.37863E-01 - 4 -1.57029E-01 1.12814E-01 - 5 1.64142E-03 -8.43164E-02 - 6 -9.87544E-02 -2.32009E-01 -6 0 *********** SCCS-lys-ala - 1 -2.69633E-01 -2.61400E-01 - 2 5.09753E-01 -2.71125E-01 - 3 -1.92565E-01 -3.68604E-02 - 4 3.87022E-02 -7.55745E-02 - 5 -2.01687E-01 -1.62476E-02 - 6 -2.79292E-03 6.32375E-02 -6 0 *********** SCCS-lys-gly +4 0 *********** SCCS-arg-thr + 1 4.16188E-01 -3.96263E-02 + 2 -3.05151E-02 -8.98761E-02 + 3 -2.15470E-02 -1.76025E-02 + 4 1.75198E-03 -2.62010E-02 +4 0 *********** SCCS-arg-ser + 1 5.40146E-01 1.60164E-01 + 2 8.56227E-02 -9.98365E-02 + 3 7.71265E-02 -9.15047E-02 + 4 8.31182E-02 -6.66454E-03 +4 0 *********** SCCS-arg-gln + 1 4.17829E-01 -5.23332E-02 + 2 -2.02148E-02 -7.96567E-02 + 3 -1.86421E-02 -2.05454E-02 + 4 -1.04838E-02 -2.17097E-02 +4 0 *********** SCCS-arg-asn + 1 4.80883E-01 2.07288E-01 + 2 7.02761E-02 -8.66131E-02 + 3 9.76470E-02 1.62622E-02 + 4 1.65610E-02 4.60411E-02 +4 0 *********** SCCS-arg-glu + 1 4.40522E-01 -8.51300E-02 + 2 -2.89210E-02 -8.43066E-02 + 3 -3.20608E-02 -2.20732E-02 + 4 -1.69003E-02 -2.84614E-02 +4 0 *********** SCCS-arg-asp + 1 5.04984E-01 2.16997E-01 + 2 7.50359E-02 -7.60829E-02 + 3 8.80974E-02 1.85290E-02 + 4 2.88681E-02 5.98583E-02 +4 0 *********** SCCS-arg-his + 1 4.58552E-01 2.17691E-01 + 2 7.71597E-02 -6.47595E-02 + 3 7.36474E-02 3.91082E-02 + 4 2.24069E-02 6.55631E-02 +4 0 *********** SCCS-arg-arg + 1 3.17884E-01 -1.55971E-01 + 2 -6.93383E-02 -8.30403E-03 + 3 -2.72502E-02 7.38191E-03 + 4 -1.98515E-02 -8.58105E-03 +4 0 *********** SCCS-arg-lys + 1 2.94370E-01 -1.55508E-01 + 2 -8.09118E-02 4.41482E-03 + 3 -2.38380E-02 -4.36194E-04 + 4 -2.67591E-02 -3.07623E-03 +4 0 *********** SCCS-arg-pro + 1 4.93755E-01 1.94671E-01 + 2 1.71186E-01 -8.91925E-02 + 3 6.69637E-02 -5.68402E-02 + 4 9.32563E-02 2.49224E-02 +4 0 *********** SCCS-lys-cys + 1 5.93637E-01 1.04087E-01 + 2 8.60939E-03 -2.48690E-01 + 3 1.00929E-01 -3.66544E-02 + 4 8.48823E-03 1.28443E-02 +4 0 *********** SCCS-lys-met + 1 4.19430E-01 -9.45382E-02 + 2 -1.73812E-01 -5.18851E-02 + 3 -1.23521E-02 -1.82211E-02 + 4 1.71650E-02 7.00269E-03 +4 0 *********** SCCS-lys-phe + 1 4.05854E-01 -1.52236E-01 + 2 -1.83981E-01 5.43363E-02 + 3 -4.01237E-02 -2.99043E-02 + 4 1.69326E-02 -1.75676E-02 +4 0 *********** SCCS-lys-ile + 1 5.11302E-01 -6.84253E-02 + 2 -1.73310E-01 -1.33269E-01 + 3 -7.38912E-03 -3.75648E-02 + 4 1.06053E-02 1.21083E-02 +4 0 *********** SCCS-lys-leu + 1 3.68681E-01 -2.04273E-01 + 2 -2.82440E-01 6.06387E-02 + 3 -3.11424E-02 -2.11212E-02 + 4 2.68833E-02 -6.60880E-03 +4 0 *********** SCCS-lys-val + 1 4.66384E-01 -1.32438E-01 + 2 -2.51764E-01 -1.04951E-01 + 3 -2.44270E-02 -4.50107E-02 + 4 1.81820E-02 1.12568E-02 +4 0 *********** SCCS-lys-trp + 1 4.62284E-01 -1.11394E-01 + 2 -1.27965E-01 -4.37476E-02 + 3 -7.59629E-03 -2.61331E-02 + 4 1.23499E-02 -8.34634E-03 +4 0 *********** SCCS-lys-tyr + 1 3.95190E-01 -1.53017E-01 + 2 -1.61562E-01 6.64359E-02 + 3 -4.03208E-02 -1.81493E-02 + 4 1.39083E-02 -2.17163E-02 +4 0 *********** SCCS-lys-ala + 1 3.43197E-01 -5.33229E-03 + 2 -2.45017E-01 -1.66817E-01 + 3 1.80786E-02 1.62145E-02 + 4 4.71477E-03 2.23686E-02 +4 0 *********** SCCS-lys-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-lys-thr - 1 -2.90839E-01 -3.01780E-01 - 2 3.45888E-01 -2.72815E-01 - 3 -1.48629E-01 -1.99909E-01 - 4 -5.40208E-02 -5.49530E-02 - 5 -5.82159E-02 -9.93540E-02 - 6 -7.43989E-02 -1.05143E-01 -6 0 *********** SCCS-lys-ser - 1 -8.25776E-01 -6.31593E-01 - 2 7.59627E-01 3.28957E-01 - 3 1.34157E-02 -2.09988E-01 - 4 4.36743E-02 1.02087E-01 - 5 8.17905E-02 -5.29487E-02 - 6 -2.39574E-02 -4.40762E-01 -6 0 *********** SCCS-lys-gln - 1 -3.97538E-01 -3.51018E-01 - 2 3.38904E-01 -1.03188E-01 - 3 -9.98548E-02 -1.56287E-01 - 4 -4.66975E-02 2.61153E-02 - 5 -5.22992E-02 -1.01705E-02 - 6 -2.19686E-02 -1.31711E-01 -6 0 *********** SCCS-lys-asn - 1 -2.92011E-01 -5.25603E-01 - 2 3.72446E-01 5.03649E-01 - 3 -1.88429E-01 -1.53145E-04 - 4 1.36891E-01 4.65355E-02 - 5 -1.33742E-01 -2.27972E-02 - 6 5.46336E-02 -3.02007E-01 -6 0 *********** SCCS-lys-glu - 1 -4.29054E-01 -3.40848E-01 - 2 3.48874E-01 -2.09007E-01 - 3 -1.05801E-01 -1.80737E-01 - 4 -8.45434E-02 -1.27748E-02 - 5 -7.32634E-02 -2.29241E-02 - 6 -3.55994E-02 -9.07953E-02 -6 0 *********** SCCS-lys-asp - 1 -2.27344E-01 -4.64711E-01 - 2 5.13038E-01 4.77924E-01 - 3 -4.04331E-02 -3.41223E-02 - 4 2.02068E-02 1.48085E-01 - 5 -1.19024E-02 1.14992E-03 - 6 -3.16690E-02 -3.54021E-01 -6 0 *********** SCCS-lys-his - 1 -1.49143E-01 -5.24051E-01 - 2 1.98111E-01 4.53266E-01 - 3 -6.12044E-03 -1.14818E-02 - 4 1.01466E-03 5.76531E-02 - 5 -6.28890E-02 -3.65390E-02 - 6 -7.92853E-04 -3.18004E-01 -6 0 *********** SCCS-lys-arg - 1 -3.03629E-01 -2.39692E-01 - 2 3.28980E-02 -2.90445E-01 - 3 -1.55706E-01 -1.52935E-01 - 4 -7.87916E-02 5.97098E-02 - 5 -7.05710E-02 -4.58845E-02 - 6 -4.80665E-02 -1.00015E-01 -6 0 *********** SCCS-lys-lys - 1 -2.76500E-01 -2.42205E-01 - 2 7.30995E-02 -3.94309E-01 - 3 -1.70862E-01 -1.29827E-01 - 4 -7.24734E-02 4.28095E-02 - 5 -1.40274E-01 -4.73730E-02 - 6 -8.73447E-03 -4.24827E-02 -6 0 *********** SCCS-lys-pro - 1 -9.29153E-01 3.28531E-01 - 2 1.20842E-01 1.74666E+00 - 3 -8.94476E-01 8.50019E-01 - 4 1.67985E-01 -4.61776E-01 - 5 -9.36941E-01 5.76112E-01 - 6 7.33976E-02 6.86464E-01 -6 0 *********** SCCS-pro-cys - 1 -2.08039E-01 1.21242E+00 - 2 3.06994E-01 3.15833E-01 - 3 -9.60282E-02 -1.92386E-01 - 4 9.37223E-02 -3.03487E-02 - 5 4.63536E-02 -8.69181E-03 - 6 -2.21354E-02 1.06480E-02 -6 0 *********** SCCS-pro-met - 1 1.04833E-01 8.25195E-01 - 2 -9.99227E-03 -4.62378E-04 - 3 -2.05661E-01 -2.57740E-01 - 4 -5.12431E-02 -4.52014E-02 - 5 -6.30400E-02 -7.27189E-02 - 6 -4.02912E-02 -2.62175E-02 -6 0 *********** SCCS-pro-phe - 1 2.70293E-01 8.60724E-01 - 2 -1.37245E-01 5.36761E-02 - 3 -3.07777E-01 -1.89721E-01 - 4 -2.65210E-01 9.64549E-02 - 5 4.43643E-03 -1.08713E-01 - 6 -7.34776E-02 -1.31703E-01 -6 0 *********** SCCS-pro-ile - 1 1.51217E-01 1.23188E+00 - 2 -3.47201E-01 5.30481E-02 - 3 -5.51084E-02 -5.07213E-01 - 4 1.80912E-01 -1.90149E-02 - 5 -3.42601E-02 6.89399E-02 - 6 -9.44818E-02 3.88992E-04 -6 0 *********** SCCS-pro-leu - 1 3.12566E-01 8.81921E-01 - 2 -2.27749E-01 -1.52529E-01 - 3 -2.91043E-01 -5.41004E-01 - 4 -2.36405E-01 -3.33577E-02 - 5 -1.72140E-03 -9.79728E-02 - 6 -1.68694E-01 -1.34085E-01 -6 0 *********** SCCS-pro-val - 1 1.37825E-01 1.13336E+00 - 2 -3.47931E-01 -1.59843E-01 - 3 -1.04634E-01 -5.16725E-01 - 4 2.59215E-01 9.79920E-03 - 5 -7.77016E-02 1.17339E-01 - 6 -8.13110E-02 6.41544E-02 -6 0 *********** SCCS-pro-trp - 1 2.32812E-01 8.59238E-01 - 2 2.21764E-02 1.44317E-01 - 3 -2.76160E-01 -3.77822E-02 - 4 -1.32777E-01 4.76202E-02 - 5 -1.36190E-01 -4.92000E-02 - 6 -3.39862E-02 -5.74115E-04 -6 0 *********** SCCS-pro-tyr - 1 3.42959E-01 8.37795E-01 - 2 -2.14038E-01 3.38815E-02 - 3 -3.01139E-01 -9.50215E-02 - 4 -1.91347E-01 4.68228E-02 - 5 -7.92888E-02 -8.98107E-02 - 6 -3.26324E-02 -2.88043E-02 -6 0 *********** SCCS-pro-ala - 1 -5.17804E-01 8.80172E-01 - 2 -5.90859E-02 9.58266E-02 - 3 9.58777E-02 -6.83075E-01 - 4 -3.74253E-02 1.34935E-01 - 5 1.31650E-01 -5.64951E-02 - 6 -1.94414E-01 -3.63011E-01 -6 0 *********** SCCS-pro-gly +4 0 *********** SCCS-lys-thr + 1 5.08714E-01 -7.02501E-02 + 2 -1.65888E-01 -1.67768E-01 + 3 -8.46236E-03 -4.49925E-02 + 4 5.11848E-03 1.53504E-02 +4 0 *********** SCCS-lys-ser + 1 6.66779E-01 1.85446E-01 + 2 1.05165E-01 -3.11994E-01 + 3 1.85471E-01 -3.31472E-02 + 4 2.66693E-02 8.10383E-03 +4 0 *********** SCCS-lys-gln + 1 5.14197E-01 -7.03192E-02 + 2 -1.20402E-01 -1.49961E-01 + 3 1.55007E-02 -6.07030E-02 + 4 1.40581E-02 8.34558E-04 +4 0 *********** SCCS-lys-asn + 1 5.96174E-01 2.14942E-01 + 2 1.61615E-01 -2.48920E-01 + 3 9.87628E-02 5.68328E-02 + 4 4.13750E-02 -1.46832E-02 +4 0 *********** SCCS-lys-glu + 1 5.42539E-01 -1.13554E-01 + 2 -1.62501E-01 -1.45900E-01 + 3 -2.64756E-03 -7.16020E-02 + 4 1.43699E-02 -1.54648E-03 +4 0 *********** SCCS-lys-asp + 1 6.29323E-01 2.29069E-01 + 2 1.65640E-01 -2.47336E-01 + 3 1.15160E-01 4.80810E-02 + 4 3.50094E-02 -6.00468E-03 +4 0 *********** SCCS-lys-his + 1 5.64122E-01 2.42482E-01 + 2 1.81004E-01 -1.78154E-01 + 3 5.88946E-02 7.53375E-02 + 4 2.06019E-02 3.69907E-04 +4 0 *********** SCCS-lys-arg + 1 3.75256E-01 -1.84567E-01 + 2 -1.80690E-01 3.21784E-02 + 3 -2.70698E-02 -2.71976E-03 + 4 1.32207E-02 -1.26064E-02 +4 0 *********** SCCS-lys-lys + 1 3.42418E-01 -1.84838E-01 + 2 -2.23634E-01 3.89768E-02 + 3 -3.39660E-02 4.62144E-03 + 4 1.60552E-02 -8.28990E-04 +4 0 *********** SCCS-lys-pro + 1 7.37156E-01 2.16273E-01 + 2 2.48115E-01 -3.27222E-01 + 3 2.35046E-01 1.41540E-02 + 4 6.93851E-02 7.56463E-03 +4 0 *********** SCCS-pro-cys + 1 1.13780E-02 -1.23190E+00 + 2 4.30319E-01 -1.21847E-02 + 3 -1.90232E-01 -7.70950E-02 + 4 4.58235E-02 1.06327E-01 +4 0 *********** SCCS-pro-met + 1 -1.84507E-01 -7.35658E-01 + 2 2.87352E-01 -2.79193E-01 + 3 -1.81757E-01 8.84524E-03 + 4 3.74601E-02 3.79035E-03 +4 0 *********** SCCS-pro-phe + 1 -1.14972E-01 -8.53847E-01 + 2 5.74763E-02 -4.44151E-01 + 3 -9.15213E-02 1.21792E-01 + 4 2.42959E-02 2.01774E-03 +4 0 *********** SCCS-pro-ile + 1 -1.03687E-01 -9.86016E-01 + 2 3.98442E-01 -3.27663E-01 + 3 -2.79029E-01 -7.41475E-02 + 4 4.12773E-02 2.16419E-02 +4 0 *********** SCCS-pro-leu + 1 -2.05953E-01 -6.91923E-01 + 2 2.85752E-01 -6.85504E-01 + 3 -1.60724E-01 1.19944E-01 + 4 -6.45520E-02 -6.42387E-02 +4 0 *********** SCCS-pro-val + 1 -1.85155E-01 -8.48909E-01 + 2 5.64419E-01 -3.99767E-01 + 3 -3.07340E-01 -7.26555E-02 + 4 6.37718E-02 -5.04584E-02 +4 0 *********** SCCS-pro-trp + 1 -1.72140E-01 -9.14169E-01 + 2 1.95891E-02 -2.67473E-01 + 3 -1.08564E-01 1.07980E-01 + 4 7.27866E-02 1.27050E-02 +4 0 *********** SCCS-pro-tyr + 1 -1.28581E-01 -8.31327E-01 + 2 4.68794E-02 -4.34261E-01 + 3 -7.98146E-02 1.17122E-01 + 4 2.02865E-02 1.46850E-02 +4 0 *********** SCCS-pro-ala + 1 2.45019E-01 -6.34920E-01 + 2 6.31995E-01 -2.51828E-01 + 3 -2.36710E-01 -9.32386E-02 + 4 6.83390E-02 -2.85267E-02 +4 0 *********** SCCS-pro-gly 1 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 4 0.00000E+00 0.00000E+00 - 5 0.00000E+00 0.00000E+00 - 6 0.00000E+00 0.00000E+00 -6 0 *********** SCCS-pro-thr - 1 -2.90835E-01 1.03511E+00 - 2 9.07091E-02 -2.83168E-01 - 3 -2.87597E-02 -2.42029E-01 - 4 2.48563E-01 4.41896E-02 - 5 -1.77640E-01 -4.81394E-02 - 6 3.81724E-02 7.39471E-02 -6 0 *********** SCCS-pro-ser - 1 -3.15844E-01 1.68188E+00 - 2 8.27872E-01 3.80557E-01 - 3 -7.21911E-02 -1.19022E-01 - 4 2.94318E-01 9.27714E-02 - 5 3.84365E-02 -2.09315E-02 - 6 7.72261E-02 9.45871E-03 -6 0 *********** SCCS-pro-gln - 1 -2.75595E-02 8.83986E-01 - 2 2.36514E-01 1.47014E-01 - 3 -2.71493E-01 -3.81209E-02 - 4 -4.63320E-02 -3.35956E-02 - 5 -5.64537E-02 -5.20119E-02 - 6 -1.31085E-02 5.80492E-02 -6 0 *********** SCCS-pro-asn - 1 -7.64678E-01 8.48582E-01 - 2 1.44172E-01 5.12018E-01 - 3 -1.79457E-01 1.75001E-01 - 4 -1.42279E-01 1.95035E-01 - 5 -1.67567E-02 -1.32361E-02 - 6 -1.22373E-01 -8.76012E-02 -6 0 *********** SCCS-pro-glu - 1 1.47617E-01 9.96891E-01 - 2 1.90086E-01 7.19053E-02 - 3 -2.38637E-01 -1.17586E-01 - 4 -5.55263E-02 -5.42835E-02 - 5 -8.04241E-02 -8.03232E-02 - 6 -1.07862E-02 4.99726E-02 -6 0 *********** SCCS-pro-asp - 1 -1.29479E+00 6.36999E-01 - 2 3.87774E-01 3.58834E-01 - 3 -5.17997E-03 -1.49297E-03 - 4 3.93598E-02 1.48663E-01 - 5 2.01961E-02 -7.51423E-02 - 6 -3.79656E-03 -1.84407E-01 -6 0 *********** SCCS-pro-his - 1 -3.34426E-01 1.19670E+00 - 2 -1.56739E-01 6.71080E-01 - 3 -2.46508E-01 2.22064E-01 - 4 -7.34581E-02 4.85451E-02 - 5 -9.69955E-02 -6.11139E-02 - 6 -2.03358E-02 -1.00268E-03 -6 0 *********** SCCS-pro-arg - 1 1.96339E-01 6.67428E-01 - 2 -5.06552E-02 -3.32739E-02 - 3 -2.64246E-01 -1.90599E-01 - 4 -3.57824E-02 -3.40898E-02 - 5 -8.82477E-02 -6.04958E-02 - 6 -1.05153E-02 -5.70527E-03 -6 0 *********** SCCS-pro-lys - 1 2.17931E-01 7.40442E-01 - 2 -1.60154E-01 -9.55101E-02 - 3 -2.22489E-01 -3.79800E-01 - 4 -1.18440E-01 -4.33765E-02 - 5 -4.07279E-02 -5.14164E-02 - 6 -9.95895E-02 -5.20337E-02 -6 0 *********** SCCS-pro-pro - 1 5.03922E+01 -1.54518E+01 - 2 -2.23454E+01 1.61095E+01 - 3 -1.41391E+00 -1.79688E+00 - 4 8.36846E+00 -1.29971E+01 - 5 -2.80579E+00 1.36547E+01 - 6 -7.40840E-01 1.14019E+01 +4 0 *********** SCCS-pro-thr + 1 -1.19482E-01 -9.21813E-01 + 2 3.95093E-01 -2.48604E-01 + 3 -2.12446E-01 -1.08968E-01 + 4 3.51352E-02 4.08504E-02 +4 0 *********** SCCS-pro-ser + 1 9.66746E-02 -1.87464E+00 + 2 3.34680E-01 3.71959E-01 + 3 -1.74631E-02 -1.24877E-01 + 4 -7.73451E-02 9.44713E-02 +4 0 *********** SCCS-pro-gln + 1 -1.92023E-01 -9.29464E-01 + 2 2.35227E-01 -6.67535E-02 + 3 -5.85362E-02 4.72724E-03 + 4 9.18944E-02 4.08748E-02 +4 0 *********** SCCS-pro-asn + 1 3.87595E-01 -1.23464E+00 + 2 2.12310E-02 4.88199E-01 + 3 7.85162E-02 -6.75623E-02 + 4 -3.44742E-03 4.76528E-02 +4 0 *********** SCCS-pro-glu + 1 -2.83068E-01 -1.01776E+00 + 2 2.88416E-01 -2.00060E-01 + 3 -1.28540E-01 4.60875E-03 + 4 1.04337E-01 1.33568E-02 +4 0 *********** SCCS-pro-asp + 1 5.38418E-01 -1.43528E+00 + 2 1.54838E-02 4.69489E-01 + 3 1.64083E-01 -7.46719E-02 + 4 -4.17517E-03 1.51138E-02 +4 0 *********** SCCS-pro-his + 1 4.45082E-01 -1.23950E+00 + 2 -1.94661E-01 2.57807E-01 + 3 -1.00110E-01 -6.75693E-02 + 4 -7.17474E-02 5.71482E-02 +4 0 *********** SCCS-pro-arg + 1 -2.70182E-01 -6.77603E-01 + 2 1.11620E-01 -3.38473E-01 + 3 -1.12996E-01 9.27559E-02 + 4 1.13361E-02 -5.10264E-03 +4 0 *********** SCCS-pro-lys + 1 -3.12404E-01 -5.56698E-01 + 2 2.96887E-01 -4.31599E-01 + 3 -1.84841E-01 2.85067E-02 + 4 1.47292E-02 -1.92123E-02 +4 0 *********** SCCS-pro-pro + 1 4.75981E-01 -3.04401E+00 + 2 1.03330E-01 2.29809E-01 + 3 -2.61299E-01 -3.79309E-01 + 4 -2.52541E-01 6.54833E-01 diff --git a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe index dce675c..2ca41a3 100755 Binary files a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe differ diff --git a/bin/unres/MD/unres_gfortran_single_decoy_E0LL2Y.exe b/bin/unres/MD/unres_gfortran_single_decoy_E0LL2Y.exe index 261d557..961d381 100755 Binary files a/bin/unres/MD/unres_gfortran_single_decoy_E0LL2Y.exe and b/bin/unres/MD/unres_gfortran_single_decoy_E0LL2Y.exe differ diff --git a/bin/unres/MD/unres_ifort_single_decoy_E0LL2Y.exe b/bin/unres/MD/unres_ifort_single_decoy_E0LL2Y.exe new file mode 100755 index 0000000..c84f37e Binary files /dev/null and b/bin/unres/MD/unres_ifort_single_decoy_E0LL2Y.exe differ diff --git a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe index c85f077..2ea5213 100755 Binary files a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe and b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe differ diff --git a/source/unres/src_CSA/Makefile b/source/unres/src_CSA/Makefile new file mode 120000 index 0000000..4b6b59c --- /dev/null +++ b/source/unres/src_CSA/Makefile @@ -0,0 +1 @@ +Makefile_4P \ No newline at end of file diff --git a/source/unres/src_Eshel/Makefile_single_gfortran b/source/unres/src_Eshel/Makefile_single_gfortran index b04dc55..599260c 100644 --- a/source/unres/src_Eshel/Makefile_single_gfortran +++ b/source/unres/src_Eshel/Makefile_single_gfortran @@ -6,11 +6,11 @@ CC = cc CFLAGS = -DLINUX -DPGI -c -OPT = -O -#OPT1 = -fbounds-check -g -O +#OPT = -O +OPT1 = -fbounds-check -g -O -#OPT = -fbounds-check -g -OPT1 = -g +OPT = -fbounds-check -g +#OPT1 = -g # -Mvect <---slows down # -Minline=name:matmat2 <---false convergence diff --git a/source/unres/src_Eshel/readpdb.F b/source/unres/src_Eshel/readpdb.F index 5d6acc0..3ce8334 100644 --- a/source/unres/src_Eshel/readpdb.F +++ b/source/unres/src_Eshel/readpdb.F @@ -13,25 +13,30 @@ C geometry. include 'COMMON.CONTROL' include 'COMMON.DISTFIT' include 'COMMON.SETUP' - character*3 seq,atom,res - character*80 card - dimension sccor(3,20) + integer i,j,ibeg,ishift1,ires,iii,ires_old,ishift,ity, + & ishift_pdb + logical lprn /.true./,fail double precision e1(3),e2(3),e3(3) - logical fail + double precision dcj,efree_temp + character*3 seq,res + character*5 atom + character*80 card + double precision sccor(3,20) integer rescode + efree_temp=0.0d0 ibeg=1 + ishift1=0 + ishift=0 +c write (2,*) "UNRES_PDB",unres_pdb + ires=0 + ires_old=0 + iii=0 lsecondary=.false. nhfrag=0 nbfrag=0 - do i=1,maxres - itype(i)=21 - do j=1,3 - c(j,i)=0.0d0 - c(j,i+nres)=0.0d0 - enddo - enddo do i=1,10000 read (ipdbin,'(a80)',end=10) card +c write (iout,'(a)') card if (card(:5).eq.'HELIX') then nhfrag=nhfrag+1 lsecondary=.true. @@ -50,86 +55,118 @@ crc to be corrected !!! crc---------------------------------------- endif if (card(:3).eq.'END' .or. card(:3).eq.'TER') goto 10 +c Read free energy + if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp C Fish out the ATOM cards. if (index(card(1:4),'ATOM').gt.0) then - read (card(14:16),'(a3)') atom - if (atom.eq.'CA' .or. atom.eq.'CH3') then + read (card(12:16),*) atom +c write (iout,*) "! ",atom," !",ires +c if (atom.eq.'CA' .or. atom.eq.'CH3') then + read (card(23:26),*) ires + read (card(18:20),'(a3)') res +c write (iout,*) "ires",ires,ires-ishift+ishift1, +c & " ires_old",ires_old +c write (iout,*) "ishift",ishift," ishift1",ishift1 +c write (iout,*) "IRES",ires-ishift+ishift1,ires_old + if (ires-ishift+ishift1.ne.ires_old) then C Calculate the CM of the preceding residue. +c if (ibeg.eq.0) call sccenter(ires,iii,sccor) if (ibeg.eq.0) then +c write (iout,*) "Calculating sidechain center iii",iii if (unres_pdb) then do j=1,3 - dc(j,ires+nres)=sccor(j,iii) + dc(j,ires)=sccor(j,iii) enddo else - call sccenter(ires,iii,sccor) + call sccenter(ires_old,iii,sccor) endif + iii=0 endif C Start new residue. - read (card(24:26),*) ires - read (card(18:20),'(a3)') res - if (ibeg.eq.1) then + if (res.eq.'Cl-' .or. res.eq.'Na+') then + ires=ires_old + cycle + else if (ibeg.eq.1) then +c write (iout,*) "BEG ires",ires ishift=ires-1 if (res.ne.'GLY' .and. res.ne. 'ACE') then ishift=ishift-1 itype(1)=21 endif + ires=ires-ishift+ishift1 + ires_old=ires +c write (iout,*) "ishift",ishift," ires",ires, +c & " ires_old",ires_old ibeg=0 + else + ishift=ishift-(ires-ishift+ishift1-ires_old-1) + ires=ires-ishift+ishift1 + ires_old=ires endif - ires=ires-ishift - if (res.eq.'ACE') then - ity=10 + if (res.eq.'ACE' .or. res.eq.'NHE') then + itype(ires)=10 else itype(ires)=rescode(ires,res,0) endif + else + ires=ires-ishift+ishift1 + endif +c write (iout,*) "ires_old",ires_old," ires",ires + if (card(27:27).eq."A" .or. card(27:27).eq."B") then +c ishift1=ishift1+1 + endif +c write (2,*) "ires",ires," res ",res," ity",ity + if (atom.eq.'CA' .or. atom.eq.'CH3' .or. + & res.eq.'NHE'.and.atom(:2).eq.'HN') then read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3) -c if(me.eq.king.or..not.out1file) -c & write (iout,'(2i3,2x,a,3f8.3)') -c & ires,itype(ires),res,(c(j,ires),j=1,3) - iii=1 +c write (iout,*) "backbone ",atom +#ifdef DEBUG + write (iout,'(2i3,2x,a,3f8.3)') + & ires,itype(ires),res,(c(j,ires),j=1,3) +#endif + iii=iii+1 do j=1,3 sccor(j,iii)=c(j,ires) enddo - else if (atom.ne.'O '.and.atom(1:1).ne.'H' .and. - & atom.ne.'N ' .and. atom.ne.'C ') then + if (ishift.ne.0) then + ires_ca=ires+ishift-ishift1 + else + ires_ca=ires + endif +c write (*,*) card(23:27),ires,itype(ires) + else if (atom.ne.'O'.and.atom(1:1).ne.'H' .and. + & atom.ne.'N' .and. atom.ne.'C' .and. + & atom(:2).ne.'1H' .and. atom(:2).ne.'2H' .and. + & atom.ne.'OXT' .and. atom(:2).ne.'3H') then +c write (iout,*) "sidechain ",atom iii=iii+1 read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3) endif endif enddo - 10 if(me.eq.king.or..not.out1file) - & write (iout,'(a,i5)') ' Nres: ',ires + 10 write (iout,'(a,i5)') ' Number of residues found: ',ires + if (ires.eq.0) return C Calculate the CM of the last side chain. + if (iii.gt.0) then if (unres_pdb) then do j=1,3 - dc(j,ires+nres)=sccor(j,iii) + dc(j,ires)=sccor(j,iii) enddo - else if (.not.catrace) then + else call sccenter(ires,iii,sccor) endif + endif nres=ires nsup=nres nstart_sup=1 if (itype(nres).ne.10) then nres=nres+1 itype(nres)=21 - if (unres_pdb) then -C 2/15/2013 by Adam: corrected insertion of the last dummy residue - call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail) - if (fail) then - e2(1)=0.0d0 - e2(2)=1.0d0 - e2(3)=0.0d0 - endif - do j=1,3 - c(j,nres)=c(j,nres-1)-3.8d0*e2(j) - enddo - else if (.not.catrace) then do j=1,3 dcj=c(j,nres-2)-c(j,nres-3) c(j,nres)=c(j,nres-1)+dcj c(j,2*nres)=c(j,nres) enddo - endif endif do i=2,nres-1 do j=1,3 @@ -154,7 +191,7 @@ C 2/15/2013 by Adam: corrected insertion of the first dummy residue do j=1,3 c(j,1)=c(j,2)-3.8d0*e2(j) enddo - else if (.not.catrace) then + else do j=1,3 dcj=c(j,4)-c(j,3) c(j,1)=c(j,2)-dcj @@ -162,6 +199,24 @@ C 2/15/2013 by Adam: corrected insertion of the first dummy residue enddo endif endif +C Copy the coordinates to reference coordinates +c do i=1,2*nres +c do j=1,3 +c cref(j,i)=c(j,i) +c enddo +c enddo +C Calculate internal coordinates. + if (lprn) then + write (iout,'(/a)') + & "Cartesian coordinates of the reference structure" + write (iout,'(a,3(3x,a5),5x,3(3x,a5))') + & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)" + do ires=1,nres + write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') + & restyp(itype(ires)),ires,(c(j,ires),j=1,3), + & (c(j,ires+nres),j=1,3) + enddo + endif C Calculate internal coordinates. if(me.eq.king.or..not.out1file)then write (iout,'(a)') @@ -172,8 +227,8 @@ C Calculate internal coordinates. & (c(j,nres+ires),j=1,3) enddo endif - call int_from_cart(.not.catrace,.false.) - if (.not.catrace) call sc_loc_geom(.false.) + call int_from_cart(.true.,.false.) + call sc_loc_geom(.false.) do i=1,nres thetaref(i)=theta(i) phiref(i)=phi(i) @@ -212,7 +267,7 @@ C Copy the coordinates to reference coordinates hfrag(i,j)=hfrag(i,j)-ishift enddo enddo - + ishift_pdb=ishift return end c--------------------------------------------------------------------------- @@ -231,7 +286,8 @@ c--------------------------------------------------------------------------- include 'COMMON.NAMES' include 'COMMON.CONTROL' include 'COMMON.SETUP' - character*3 seq,atom,res + character*3 seq,res +c character*5 atom character*80 card dimension sccor(3,20) integer rescode @@ -251,7 +307,6 @@ c--------------------------------------------------------------------------- endif endif do i=1,nres-1 - if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle iti=itype(i) if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then write (iout,'(a,i4)') 'Bad Cartesians for residue',i @@ -278,7 +333,6 @@ c endif c endif if (lside) then do i=2,nres-1 - if (itype(i).eq.ntyp1) cycle do j=1,3 c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) & +(c(j,i+1)-c(j,i))*vbld_inv(i+1)) @@ -286,7 +340,7 @@ c endif iti=itype(i) di=dist(i,nres+i) C 10/03/12 Adam: Correction for zero SC-SC bond length - if (itype(i).ne.10 .and. itype(i).ne.ntyp1. and. di.eq.0.0d0) + if (itype(i).ne.10 .and. itype(i).ne.21. and. di.eq.0.0d0) & di=dsc(itype(i)) vbld(i+nres)=di if (itype(i).ne.10) then diff --git a/source/unres/src_Eshel/readpdb.F.safe b/source/unres/src_Eshel/readpdb.F.safe new file mode 100644 index 0000000..5d6acc0 --- /dev/null +++ b/source/unres/src_Eshel/readpdb.F.safe @@ -0,0 +1,441 @@ + subroutine readpdb +C Read the PDB file and convert the peptide geometry into virtual-chain +C geometry. + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.LOCAL' + include 'COMMON.VAR' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.IOUNITS' + include 'COMMON.GEO' + include 'COMMON.NAMES' + include 'COMMON.CONTROL' + include 'COMMON.DISTFIT' + include 'COMMON.SETUP' + character*3 seq,atom,res + character*80 card + dimension sccor(3,20) + double precision e1(3),e2(3),e3(3) + logical fail + integer rescode + ibeg=1 + lsecondary=.false. + nhfrag=0 + nbfrag=0 + do i=1,maxres + itype(i)=21 + do j=1,3 + c(j,i)=0.0d0 + c(j,i+nres)=0.0d0 + enddo + enddo + do i=1,10000 + read (ipdbin,'(a80)',end=10) card + if (card(:5).eq.'HELIX') then + nhfrag=nhfrag+1 + lsecondary=.true. + read(card(22:25),*) hfrag(1,nhfrag) + read(card(34:37),*) hfrag(2,nhfrag) + endif + if (card(:5).eq.'SHEET') then + nbfrag=nbfrag+1 + lsecondary=.true. + read(card(24:26),*) bfrag(1,nbfrag) + read(card(35:37),*) bfrag(2,nbfrag) +crc---------------------------------------- +crc to be corrected !!! + bfrag(3,nbfrag)=bfrag(1,nbfrag) + bfrag(4,nbfrag)=bfrag(2,nbfrag) +crc---------------------------------------- + endif + if (card(:3).eq.'END' .or. card(:3).eq.'TER') goto 10 +C Fish out the ATOM cards. + if (index(card(1:4),'ATOM').gt.0) then + read (card(14:16),'(a3)') atom + if (atom.eq.'CA' .or. atom.eq.'CH3') then +C Calculate the CM of the preceding residue. + if (ibeg.eq.0) then + if (unres_pdb) then + do j=1,3 + dc(j,ires+nres)=sccor(j,iii) + enddo + else + call sccenter(ires,iii,sccor) + endif + endif +C Start new residue. + read (card(24:26),*) ires + read (card(18:20),'(a3)') res + if (ibeg.eq.1) then + ishift=ires-1 + if (res.ne.'GLY' .and. res.ne. 'ACE') then + ishift=ishift-1 + itype(1)=21 + endif + ibeg=0 + endif + ires=ires-ishift + if (res.eq.'ACE') then + ity=10 + else + itype(ires)=rescode(ires,res,0) + endif + read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3) +c if(me.eq.king.or..not.out1file) +c & write (iout,'(2i3,2x,a,3f8.3)') +c & ires,itype(ires),res,(c(j,ires),j=1,3) + iii=1 + do j=1,3 + sccor(j,iii)=c(j,ires) + enddo + else if (atom.ne.'O '.and.atom(1:1).ne.'H' .and. + & atom.ne.'N ' .and. atom.ne.'C ') then + iii=iii+1 + read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3) + endif + endif + enddo + 10 if(me.eq.king.or..not.out1file) + & write (iout,'(a,i5)') ' Nres: ',ires +C Calculate the CM of the last side chain. + if (unres_pdb) then + do j=1,3 + dc(j,ires+nres)=sccor(j,iii) + enddo + else if (.not.catrace) then + call sccenter(ires,iii,sccor) + endif + nres=ires + nsup=nres + nstart_sup=1 + if (itype(nres).ne.10) then + nres=nres+1 + itype(nres)=21 + if (unres_pdb) then +C 2/15/2013 by Adam: corrected insertion of the last dummy residue + call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail) + if (fail) then + e2(1)=0.0d0 + e2(2)=1.0d0 + e2(3)=0.0d0 + endif + do j=1,3 + c(j,nres)=c(j,nres-1)-3.8d0*e2(j) + enddo + else if (.not.catrace) then + do j=1,3 + dcj=c(j,nres-2)-c(j,nres-3) + c(j,nres)=c(j,nres-1)+dcj + c(j,2*nres)=c(j,nres) + enddo + endif + endif + do i=2,nres-1 + do j=1,3 + c(j,i+nres)=dc(j,i) + enddo + enddo + do j=1,3 + c(j,nres+1)=c(j,1) + c(j,2*nres)=c(j,nres) + enddo + if (itype(1).eq.21) then + nsup=nsup-1 + nstart_sup=2 + if (unres_pdb) then +C 2/15/2013 by Adam: corrected insertion of the first dummy residue + call refsys(2,3,4,e1,e2,e3,fail) + if (fail) then + e2(1)=0.0d0 + e2(2)=1.0d0 + e2(3)=0.0d0 + endif + do j=1,3 + c(j,1)=c(j,2)-3.8d0*e2(j) + enddo + else if (.not.catrace) then + do j=1,3 + dcj=c(j,4)-c(j,3) + c(j,1)=c(j,2)-dcj + c(j,nres+1)=c(j,1) + enddo + endif + endif +C Calculate internal coordinates. + if(me.eq.king.or..not.out1file)then + write (iout,'(a)') + & "Backbone and SC coordinates as read from the PDB" + do ires=1,nres + write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)') + & ires,itype(ires),restyp(itype(ires)),(c(j,ires),j=1,3), + & (c(j,nres+ires),j=1,3) + enddo + endif + call int_from_cart(.not.catrace,.false.) + if (.not.catrace) call sc_loc_geom(.false.) + do i=1,nres + thetaref(i)=theta(i) + phiref(i)=phi(i) + enddo + do i=1,nres-1 + do j=1,3 + dc(j,i)=c(j,i+1)-c(j,i) + dc_norm(j,i)=dc(j,i)*vbld_inv(i+1) + enddo + enddo + do i=2,nres-1 + do j=1,3 + dc(j,i+nres)=c(j,i+nres)-c(j,i) + dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres) + enddo +c write (iout,*) i,(dc(j,i+nres),j=1,3),(dc_norm(j,i+nres),j=1,3), +c & vbld_inv(i+nres) + enddo +c call chainbuild +C Copy the coordinates to reference coordinates + do i=1,2*nres + do j=1,3 + cref(j,i)=c(j,i) + enddo + enddo + + + do j=1,nbfrag + do i=1,4 + bfrag(i,j)=bfrag(i,j)-ishift + enddo + enddo + + do j=1,nhfrag + do i=1,2 + hfrag(i,j)=hfrag(i,j)-ishift + enddo + enddo + + return + end +c--------------------------------------------------------------------------- + subroutine int_from_cart(lside,lprn) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' +#ifdef MPI + include "mpif.h" +#endif + include 'COMMON.LOCAL' + include 'COMMON.VAR' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.IOUNITS' + include 'COMMON.GEO' + include 'COMMON.NAMES' + include 'COMMON.CONTROL' + include 'COMMON.SETUP' + character*3 seq,atom,res + character*80 card + dimension sccor(3,20) + integer rescode + logical lside,lprn + if(me.eq.king.or..not.out1file)then + if (lprn) then + write (iout,'(/a)') + & 'Internal coordinates calculated from crystal structure.' + if (lside) then + write (iout,'(8a)') ' Res ',' dvb',' Theta', + & ' Gamma',' Dsc_id',' Dsc',' Alpha', + & ' Beta ' + else + write (iout,'(4a)') ' Res ',' dvb',' Theta', + & ' Gamma' + endif + endif + endif + do i=1,nres-1 + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle + iti=itype(i) + if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then + write (iout,'(a,i4)') 'Bad Cartesians for residue',i +ctest stop + endif + vbld(i+1)=dist(i,i+1) + vbld_inv(i+1)=1.0d0/vbld(i+1) + if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1) + if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) + enddo +c if (unres_pdb) then +c if (itype(1).eq.21) then +c theta(3)=90.0d0*deg2rad +c phi(4)=180.0d0*deg2rad +c vbld(2)=3.8d0 +c vbld_inv(2)=1.0d0/vbld(2) +c endif +c if (itype(nres).eq.21) then +c theta(nres)=90.0d0*deg2rad +c phi(nres)=180.0d0*deg2rad +c vbld(nres)=3.8d0 +c vbld_inv(nres)=1.0d0/vbld(2) +c endif +c endif + if (lside) then + do i=2,nres-1 + if (itype(i).eq.ntyp1) cycle + do j=1,3 + c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) + & +(c(j,i+1)-c(j,i))*vbld_inv(i+1)) + enddo + iti=itype(i) + di=dist(i,nres+i) +C 10/03/12 Adam: Correction for zero SC-SC bond length + if (itype(i).ne.10 .and. itype(i).ne.ntyp1. and. di.eq.0.0d0) + & di=dsc(itype(i)) + vbld(i+nres)=di + if (itype(i).ne.10) then + vbld_inv(i+nres)=1.0d0/di + else + vbld_inv(i+nres)=0.0d0 + endif + if (iti.ne.10) then + alph(i)=alpha(nres+i,i,maxres2) + omeg(i)=beta(nres+i,i,maxres2,i+1) + endif + if(me.eq.king.or..not.out1file)then + if (lprn) + & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,vbld(i), + & rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i), + & rad2deg*alph(i),rad2deg*omeg(i) + endif + enddo + else if (lprn) then + do i=2,nres + iti=itype(i) + if(me.eq.king.or..not.out1file) + & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1), + & rad2deg*theta(i),rad2deg*phi(i) + enddo + endif + return + end +c------------------------------------------------------------------------------- + subroutine sc_loc_geom(lprn) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' +#ifdef MPI + include "mpif.h" +#endif + include 'COMMON.LOCAL' + include 'COMMON.VAR' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.IOUNITS' + include 'COMMON.GEO' + include 'COMMON.NAMES' + include 'COMMON.CONTROL' + include 'COMMON.SETUP' + double precision x_prime(3),y_prime(3),z_prime(3) + logical lprn + do i=1,nres-1 + do j=1,3 + dc_norm(j,i)=vbld_inv(i+1)*(c(j,i+1)-c(j,i)) + enddo + enddo + do i=2,nres-1 + if (itype(i).ne.10) then + do j=1,3 + dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i)) + enddo + else + do j=1,3 + dc_norm(j,i+nres)=0.0d0 + enddo + endif + enddo + do i=2,nres-1 + costtab(i+1) =dcos(theta(i+1)) + sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) + cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) + sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1))) + cosfac2=0.5d0/(1.0d0+costtab(i+1)) + cosfac=dsqrt(cosfac2) + sinfac2=0.5d0/(1.0d0-costtab(i+1)) + sinfac=dsqrt(sinfac2) + it=itype(i) + if (it.ne.10) then +c +C Compute the axes of tghe local cartesian coordinates system; store in +c x_prime, y_prime and z_prime +c + do j=1,3 + x_prime(j) = 0.00 + y_prime(j) = 0.00 + z_prime(j) = 0.00 + enddo + do j = 1,3 + x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac + y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac + enddo + call vecpr(x_prime,y_prime,z_prime) +c +C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i), +C to local coordinate system. Store in xx, yy, zz. +c + xx=0.0d0 + yy=0.0d0 + zz=0.0d0 + do j = 1,3 + xx = xx + x_prime(j)*dc_norm(j,i+nres) + yy = yy + y_prime(j)*dc_norm(j,i+nres) + zz = zz + z_prime(j)*dc_norm(j,i+nres) + enddo + + xxref(i)=xx + yyref(i)=yy + zzref(i)=zz + else + xxref(i)=0.0d0 + yyref(i)=0.0d0 + zzref(i)=0.0d0 + endif + enddo + if (lprn) then + do i=2,nres + iti=itype(i) + if(me.eq.king.or..not.out1file) + & write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i), + & yyref(i),zzref(i) + enddo + endif + return + end +c--------------------------------------------------------------------------- + subroutine sccenter(ires,nscat,sccor) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + dimension sccor(3,20) + do j=1,3 + sccmj=0.0D0 + do i=1,nscat + sccmj=sccmj+sccor(j,i) + enddo + dc(j,ires)=sccmj/nscat + enddo + return + end +c--------------------------------------------------------------------------- + subroutine bond_regular + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.VAR' + include 'COMMON.LOCAL' + include 'COMMON.CALC' + include 'COMMON.INTERACT' + include 'COMMON.CHAIN' + do i=1,nres-1 + vbld(i+1)=vbl + vbld_inv(i+1)=1.0d0/vbld(i+1) + vbld(i+1+nres)=dsc(itype(i+1)) + vbld_inv(i+1+nres)=dsc_inv(itype(i+1)) +c print *,vbld(i+1),vbld(i+1+nres) + enddo + return + end diff --git a/source/unres/src_MD-DFA-restraints/MREMD.F b/source/unres/src_MD-DFA-restraints/MREMD.F index 8023039..be6af9c 100644 --- a/source/unres/src_MD-DFA-restraints/MREMD.F +++ b/source/unres/src_MD-DFA-restraints/MREMD.F @@ -1996,9 +1996,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif diff --git a/source/unres/src_MD-M-newcorr/MREMD.F b/source/unres/src_MD-M-newcorr/MREMD.F index d55a95b..1df3f0a 100644 --- a/source/unres/src_MD-M-newcorr/MREMD.F +++ b/source/unres/src_MD-M-newcorr/MREMD.F @@ -1782,9 +1782,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index d55a95b..1df3f0a 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -1782,9 +1782,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 8b6f331..ef48c2a 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -13,18 +13,31 @@ C geometry. include 'COMMON.CONTROL' include 'COMMON.DISTFIT' include 'COMMON.SETUP' - character*3 seq,atom,res - character*80 card - dimension sccor(3,20) + integer i,j,ibeg,ishift1,ires,iii,ires_old,ishift,ity, + & ishift_pdb + logical lprn /.true./,fail double precision e1(3),e2(3),e3(3) + double precision dcj,efree_temp + character*3 seq,res + character*5 atom + character*80 card + double precision sccor(3,20) integer rescode - logical fail + efree_temp=0.0d0 ibeg=1 + ishift1=0 + ishift=0 +c write (2,*) "UNRES_PDB",unres_pdb + ires=0 + ires_old=0 + nres=0 + iii=0 lsecondary=.false. nhfrag=0 nbfrag=0 - do + do i=1,100000 read (ipdbin,'(a80)',end=10) card +c write (iout,'(a)') card if (card(:5).eq.'HELIX') then nhfrag=nhfrag+1 lsecondary=.true. @@ -46,80 +59,120 @@ crc---------------------------------------- goto 10 else if (card(:3).eq.'TER') then C End current chain - ires_old=ires+1 - itype(ires_old)=21 + ires_old=ires+1 + ishift1=ishift1+1 + itype(ires_old)=ntyp1 ibeg=2 c write (iout,*) "Chain ended",ires,ishift,ires_old if (unres_pdb) then do j=1,3 dc(j,ires)=sccor(j,iii) enddo - else + else call sccenter(ires,iii,sccor) endif + iii=0 endif +c Read free energy + if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp C Fish out the ATOM cards. if (index(card(1:4),'ATOM').gt.0) then - read (card(14:16),'(a3)') atom - if (atom.eq.'CA' .or. atom.eq.'CH3') then + read (card(12:16),*) atom +c write (iout,*) "! ",atom," !",ires +c if (atom.eq.'CA' .or. atom.eq.'CH3') then + read (card(23:26),*) ires + read (card(18:20),'(a3)') res +c write (iout,*) "ires",ires,ires-ishift+ishift1, +c & " ires_old",ires_old +c write (iout,*) "ishift",ishift," ishift1",ishift1 +c write (iout,*) "IRES",ires-ishift+ishift1,ires_old + if (ires-ishift+ishift1.ne.ires_old) then C Calculate the CM of the preceding residue. +c if (ibeg.eq.0) call sccenter(ires,iii,sccor) if (ibeg.eq.0) then +c write (iout,*) "Calculating sidechain center iii",iii if (unres_pdb) then do j=1,3 dc(j,ires+nres)=sccor(j,iii) enddo else - call sccenter(ires,iii,sccor) + call sccenter(ires_old,iii,sccor) endif + iii=0 endif C Start new residue. -c write (iout,'(a80)') card - read (card(24:26),*) ires - read (card(18:20),'(a3)') res - if (ibeg.eq.1) then + if (res.eq.'Cl-' .or. res.eq.'Na+') then + ires=ires_old + cycle + else if (ibeg.eq.1) then +c write (iout,*) "BEG ires",ires ishift=ires-1 if (res.ne.'GLY' .and. res.ne. 'ACE') then ishift=ishift-1 - itype(1)=21 + itype(1)=ntyp1 endif -c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift - ibeg=0 + ires=ires-ishift+ishift1 + ires_old=ires +c write (iout,*) "ishift",ishift," ires",ires, +c & " ires_old",ires_old + ibeg=0 else if (ibeg.eq.2) then c Start a new chain - ishift=-ires_old+ires-1 -c write (iout,*) "New chain started",ires,ishift +c ishift=-ires_old+ires-1 +c ishift1=ishift1+1 +c write (iout,*) "New chain started",ires,ishift,ishift1,"!" + ires=ires-ishift+ishift1 + ires_old=ires ibeg=0 + else + ishift=ishift-(ires-ishift+ishift1-ires_old-1) + ires=ires-ishift+ishift1 + ires_old=ires endif - ires=ires-ishift -c write (2,*) "ires",ires," ishift",ishift - if (res.eq.'ACE') then - ity=10 + if (res.eq.'ACE' .or. res.eq.'NHE') then + itype(ires)=10 else itype(ires)=rescode(ires,res,0) endif + else + ires=ires-ishift+ishift1 + endif +c write (iout,*) "ires_old",ires_old," ires",ires + if (card(27:27).eq."A" .or. card(27:27).eq."B") then +c ishift1=ishift1+1 + endif +c write (2,*) "ires",ires," res ",res," ity",ity + if (atom.eq.'CA' .or. atom.eq.'CH3' .or. + & res.eq.'NHE'.and.atom(:2).eq.'HN') then read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3) - if(me.eq.king.or..not.out1file) - & write (iout,'(2i3,2x,a,3f8.3)') - & ires,itype(ires),res,(c(j,ires),j=1,3) - iii=1 +c write (iout,*) "backbone ",atom +#ifdef DEBUG + write (iout,'(2i3,2x,a,3f8.3)') + & ires,itype(ires),res,(c(j,ires),j=1,3) +#endif + iii=iii+1 do j=1,3 sccor(j,iii)=c(j,ires) enddo - else if (atom.ne.'O '.and.atom(1:1).ne.'H' .and. - & atom.ne.'N ' .and. atom.ne.'C ') then +c write (*,*) card(23:27),ires,itype(ires) + else if (atom.ne.'O'.and.atom(1:1).ne.'H' .and. + & atom.ne.'N' .and. atom.ne.'C' .and. + & atom(:2).ne.'1H' .and. atom(:2).ne.'2H' .and. + & atom.ne.'OXT' .and. atom(:2).ne.'3H') then +c write (iout,*) "sidechain ",atom iii=iii+1 read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3) endif endif enddo - 10 if(me.eq.king.or..not.out1file) - & write (iout,'(a,i5)') ' Nres: ',ires + 10 write (iout,'(a,i5)') ' Number of residues found: ',ires + if (ires.eq.0) return C Calculate dummy residue coordinates inside the "chain" of a multichain C system nres=ires do i=2,nres-1 c write (iout,*) i,itype(i) - if (itype(i).eq.21) then + if (itype(i).eq.ntyp1) then c write (iout,*) "dummy",i,itype(i) do j=1,3 c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2 @@ -129,18 +182,21 @@ c c(j,i)=(c(j,i-1)+c(j,i+1))/2 endif enddo C Calculate the CM of the last side chain. + if (iii.gt.0) then if (unres_pdb) then do j=1,3 dc(j,ires)=sccor(j,iii) enddo - else + else call sccenter(ires,iii,sccor) endif + endif +c nres=ires nsup=nres nstart_sup=1 if (itype(nres).ne.10) then nres=nres+1 - itype(nres)=21 + itype(nres)=ntyp1 if (unres_pdb) then C 2/15/2013 by Adam: corrected insertion of the last dummy residue call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail) @@ -169,7 +225,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue c(j,nres+1)=c(j,1) c(j,2*nres)=c(j,nres) enddo - if (itype(1).eq.21) then + if (itype(1).eq.ntyp1) then nsup=nsup-1 nstart_sup=2 if (unres_pdb) then @@ -191,8 +247,28 @@ C 2/15/2013 by Adam: corrected insertion of the first dummy residue enddo endif endif +C Copy the coordinates to reference coordinates +c do i=1,2*nres +c do j=1,3 +c cref(j,i)=c(j,i) +c enddo +c enddo +C Calculate internal coordinates. + if (lprn) then + write (iout,'(/a)') + & "Cartesian coordinates of the reference structure" + write (iout,'(a,3(3x,a5),5x,3(3x,a5))') + & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)" + do ires=1,nres + write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') + & restyp(itype(ires)),ires,(c(j,ires),j=1,3), + & (c(j,ires+nres),j=1,3) + enddo + endif C Calculate internal coordinates. if(me.eq.king.or..not.out1file)then + write (iout,'(a)') + & "Backbone and SC coordinates as read from the PDB" do ires=1,nres write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)') & ires,itype(ires),restyp(itype(ires)),(c(j,ires),j=1,3), @@ -201,6 +277,7 @@ C Calculate internal coordinates. endif call int_from_cart(.true.,.false.) call sc_loc_geom(.true.) +c wczesbiej bylo false do i=1,nres thetaref(i)=theta(i) phiref(i)=phi(i) @@ -222,6 +299,13 @@ c & vbld_inv(i+nres) c call chainbuild C Copy the coordinates to reference coordinates C Splits to single chain if occurs + +c do i=1,2*nres +c do j=1,3 +c cref(j,i,cou)=c(j,i) +c enddo +c enddo +c kkk=1 lll=0 cou=1 @@ -229,7 +313,7 @@ C Splits to single chain if occurs lll=lll+1 cc write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) if (i.gt.1) then - if ((itype(i-1).eq.21)) then + if ((itype(i-1).eq.ntyp1).and.(i.gt.2)) then chain_length=lll-1 kkk=kkk+1 c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) @@ -245,6 +329,8 @@ c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) endif enddo enddo + write (iout,*) chain_length + if (chain_length.eq.0) chain_length=nres do j=1,3 chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1) chain_rep(j,chain_length+nres,symetr) @@ -257,10 +343,10 @@ c do kkk=1,chain_length c write (iout,*) itype(kkk),(chain_rep(j,kkk,i), j=1,3) c enddo c enddo -c enddiagnostic +c enddiagnostic C makes copy of chains write (iout,*) "symetr", symetr - + if (symetr.gt.1) then call permut(symetr) nperm=1 @@ -306,7 +392,7 @@ c diag 1 ' ', 6X,'X',11X,'Y',11X,'Z', & 10X,'X',11X,'Y',11X,'Z') 110 format (a,'(',i3,')',6f12.5) - + enddo cc enddiag do j=1,nbfrag @@ -320,7 +406,7 @@ cc enddiag hfrag(i,j)=hfrag(i,j)-ishift enddo enddo - + ishift_pdb=ishift return end c--------------------------------------------------------------------------- @@ -329,7 +415,7 @@ c--------------------------------------------------------------------------- include 'DIMENSIONS' #ifdef MPI include "mpif.h" -#endif +#endif include 'COMMON.LOCAL' include 'COMMON.VAR' include 'COMMON.CHAIN' @@ -339,33 +425,29 @@ c--------------------------------------------------------------------------- include 'COMMON.NAMES' include 'COMMON.CONTROL' include 'COMMON.SETUP' - character*3 seq,atom,res + character*3 seq,res +c character*5 atom character*80 card dimension sccor(3,20) integer rescode logical lside,lprn -#ifdef MPI if(me.eq.king.or..not.out1file)then -#endif if (lprn) then write (iout,'(/a)') & 'Internal coordinates calculated from crystal structure.' if (lside) then write (iout,'(8a)') ' Res ',' dvb',' Theta', - & ' Phi',' Dsc_id',' Dsc',' Alpha', - & ' Omega' + & ' Gamma',' Dsc_id',' Dsc',' Alpha', + & ' Beta ' else write (iout,'(4a)') ' Res ',' dvb',' Theta', - & ' Phi' + & ' Gamma' endif endif -#ifdef MPI endif -#endif do i=1,nres-1 iti=itype(i) - if (iti.ne.21 .and. itype(i+1).ne.21 .and. - & (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0)) then + if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then write (iout,'(a,i4)') 'Bad Cartesians for residue',i ctest stop endif @@ -396,6 +478,9 @@ c endif enddo iti=itype(i) di=dist(i,nres+i) +C 10/03/12 Adam: Correction for zero SC-SC bond length + if (itype(i).ne.10 .and. itype(i).ne.ntyp1. and. di.eq.0.0d0) + & di=dsc(itype(i)) vbld(i+nres)=di if (itype(i).ne.10) then vbld_inv(i+nres)=1.0d0/di @@ -429,7 +514,7 @@ c------------------------------------------------------------------------------- include 'DIMENSIONS' #ifdef MPI include "mpif.h" -#endif +#endif include 'COMMON.LOCAL' include 'COMMON.VAR' include 'COMMON.CHAIN' @@ -447,7 +532,7 @@ c------------------------------------------------------------------------------- enddo enddo do i=2,nres-1 - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10) then do j=1,3 dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i)) enddo @@ -467,7 +552,7 @@ c------------------------------------------------------------------------------- sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) it=itype(i) - if (it.ne.10 .and. itype(i).ne.21) then + if (it.ne.10) then c C Compute the axes of tghe local cartesian coordinates system; store in c x_prime, y_prime and z_prime @@ -507,14 +592,9 @@ c if (lprn) then do i=2,nres iti=itype(i) -#ifdef MPI if(me.eq.king.or..not.out1file) & write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i), & yyref(i),zzref(i) -#else - write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i),yyref(i), - & zzref(i) -#endif enddo endif return @@ -552,4 +632,3 @@ c print *,vbld(i+1),vbld(i+1+nres) enddo return end - diff --git a/source/unres/src_MD-M/readpdb.f b/source/unres/src_MD-M/readpdb.f deleted file mode 100644 index 084d907..0000000 Binary files a/source/unres/src_MD-M/readpdb.f and /dev/null differ diff --git a/source/unres/src_MD-M/readpdb.f.safe b/source/unres/src_MD-M/readpdb.f.safe new file mode 100644 index 0000000..084d907 Binary files /dev/null and b/source/unres/src_MD-M/readpdb.f.safe differ diff --git a/source/unres/src_MD-NEWSC-NEWC/MREMD.F b/source/unres/src_MD-NEWSC-NEWC/MREMD.F index 576e43d..0e4045f 100644 --- a/source/unres/src_MD-NEWSC-NEWC/MREMD.F +++ b/source/unres/src_MD-NEWSC-NEWC/MREMD.F @@ -1828,6 +1828,7 @@ ctime call flush(iout) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) common /przechowalnia/ d_restart1 + integer i2set_(0:maxprocs) write (*,*) "Processor",me," called read1restart" if(me.eq.king)then @@ -1986,13 +1987,16 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif - if(me.eq.king) close(irest2) return end diff --git a/source/unres/src_MD-NEWSC/MREMD.F b/source/unres/src_MD-NEWSC/MREMD.F index 576e43d..0e4045f 100644 --- a/source/unres/src_MD-NEWSC/MREMD.F +++ b/source/unres/src_MD-NEWSC/MREMD.F @@ -1828,6 +1828,7 @@ ctime call flush(iout) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) common /przechowalnia/ d_restart1 + integer i2set_(0:maxprocs) write (*,*) "Processor",me," called read1restart" if(me.eq.king)then @@ -1986,13 +1987,16 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif - if(me.eq.king) close(irest2) return end diff --git a/source/unres/src_MD-restraints-PM/CMakeLists.txt b/source/unres/src_MD-restraints-PM/CMakeLists.txt deleted file mode 100644 index a0353f4..0000000 --- a/source/unres/src_MD-restraints-PM/CMakeLists.txt +++ /dev/null @@ -1,398 +0,0 @@ -# -# CMake project file for UNRES with MD for single chains -# - -enable_language (Fortran) - - -#================================ -# Set source file lists -#================================ -set(UNRES_MD_SRC0 - add.f - arcos.f - banach.f - blas.f - bond_move.f - cartder.F - cartprint.f - check_sc_distr.f - check_bond.f - chainbuild.F - checkder_p.F - compare_s1.F - contact.f - convert.f - cored.f - dihed_cons.F - djacob.f - econstr_local.F - eigen.f - elecont.f - energy_split-sep.F - entmcm.F - fitsq.f - gauss.f - gen_rand_conf.F - geomout.F - gnmr1.f - intcartderiv.F - initialize_p.F - int_to_cart.f - intcor.f - intlocal.f - kinetic_lesyng.f - lagrangian_lesyng.F - local_move.f - map.f - matmult.f - mc.F - mcm.F - MD_A-MTS.F - minimize_p.F - minim_mcmf.F - misc.f - moments.f - MP.F - MREMD.F - muca_md.f - parmread.F - pinorm.f - printmat.f - q_measure.F - randgens.f - rattle.F - readpdb.F - readrtns.F - refsys.f - regularize.F - rescode.f - rmdd.f - rmsd.F - sc_move.F - sort.f - stochfric.F - sumsld.f - surfatom.f - test.F - timing.F - thread.F - unres.F - ssMD.F -) - -if(Fortran_COMPILER_NAME STREQUAL "ifort") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) -elseif(Fortran_COMPILER_NAME STREQUAL "mpif90") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) -elseif(Fortran_COMPILER_NAME STREQUAL "f95") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) -elseif(Fortran_COMPILER_NAME STREQUAL "gfortran") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) -else() - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F ) -endif (Fortran_COMPILER_NAME STREQUAL "ifort") - - -set(UNRES_MD_SRC3 - energy_p_new_barrier.F - energy_p_new-sep_barrier.F - gradient_p.F ) - -set(UNRES_MD_PP_SRC - cartder.F - chainbuild.F - checkder_p.F - compare_s1.F - dihed_cons.F - econstr_local.F - energy_p_new_barrier.F - energy_p_new-sep_barrier.F - energy_split-sep.F - entmcm.F - gen_rand_conf.F - geomout.F - gradient_p.F - initialize_p.F - intcartderiv.F - lagrangian_lesyng.F - mc.F - mcm.F - MD_A-MTS.F - minimize_p.F - minim_mcmf.F - MP.F - MREMD.F - parmread.F - q_measure1.F - q_measure3.F - q_measure.F - rattle.F - readpdb.F - readrtns.F - regularize.F - rmsd.F - sc_move.F - stochfric.F - test.F - thread.F - timing.F - unres.F - proc_proc.c -) - - -if(NOT Fortran_COMPILER_NAME STREQUAL "ifort") - set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F) -endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort") - -#================================================ -# Set comipiler flags for different sourcefiles -#================================================ -if (Fortran_COMPILER_NAME STREQUAL "ifort") - set(FFLAGS0 "-ip -w" ) - set(FFLAGS1 "-w -g -d2 -CA -CB" ) - set(FFLAGS2 "-w -g -00 ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) - set(FFLAGS3 "-w -ipo " ) -elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - set(FFLAGS0 "-std=legacy -I. " ) - set(FFLAGS1 "-std=legacy -g -I. " ) - set(FFLAGS2 "-std=legacy -I. ") - #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) - set(FFLAGS3 "-std=legacy -I. " ) -endif (Fortran_COMPILER_NAME STREQUAL "ifort") - - -# Add MPI compiler flags -if(UNRES_WITH_MPI) - set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}") - set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}") -endif(UNRES_WITH_MPI) - -set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} ) -#set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) -#set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) -set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) - -#========================================= -# Settings for GAB force field -#========================================= -if(UNRES_MD_FF STREQUAL "GAB" ) - # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) - -#========================================= -# Settings for E0LL2Y force field -#========================================= -elseif(UNRES_MD_FF STREQUAL "E0LL2Y") - # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) -endif(UNRES_MD_FF STREQUAL "GAB") - -#========================================= -# System specific flags -#========================================= -if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") - set(CPPFLAGS "${CPPFLAGS} -DLINUX") -endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") - -#========================================= -# Compiler specific flags -#========================================= - -if (Fortran_COMPILER_NAME STREQUAL "ifort") - # Add ifort preprocessor flags - set(CPPFLAGS "${CPPFLAGS} -DPGI") -elseif (Fortran_COMPILER_NAME STREQUAL "f95") - # Add new gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") -elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - # Add old gfortran flags - set(CPPFLAGS "${CPPFLAGS} -DG77") -endif (Fortran_COMPILER_NAME STREQUAL "ifort") - -#========================================= -# Add MPI preprocessor flags -#========================================= -if (UNRES_WITH_MPI) - set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") -endif(UNRES_WITH_MPI) - -#========================================= -# Apply preprocesor flags to *.F files -#========================================= -set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) - - -#======================================== -# Setting binary name -#======================================== -if(UNRES_WITH_MPI) - # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe") -else(UNRES_WITH_MPI) - # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") -endif(UNRES_WITH_MPI) - -#========================================= -# cinfo.f workaround for cmake -#========================================= -# get the current date -TODAY(DATE) -# generate cinfo.f - -set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f") -FILE(WRITE ${CINFO} -"C CMake generated file - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}' -") - -CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" ) -CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" ) -CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" ) -CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" ) -CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" ) -CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" ) -CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}") - -FILE(APPEND ${CINFO} -" write(iout,*)'++++ End of compile info ++++' - return - end ") - -# add include path -set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}") - -#========================================= -# Set full unres MD sources -#========================================= -set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) - - -#========================================= -# Build the binary -#========================================= -add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} ) -set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN}) -#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) -#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) - - -#========================================= -# Link libraries -#========================================= -# link MPI library (libmpich.a) -if(UNRES_WITH_MPI) - target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} ) -endif(UNRES_WITH_MPI) -# link libxdrf.a -#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") -target_link_libraries( UNRES_BIN-MD xdrf ) - -#========================================= -# TESTS -#========================================= - -#-- Copy all the data files from the test directory into the source directory -#SET(UNRES_TEST_FILES -# ala10.inp -# ) - -#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) -# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") -# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") -# ADD_CUSTOM_COMMAND ( -# TARGET ${UNRES_BIN} -# POST_BUILD -# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} -# ) -#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) - -#========================================= -# Generate data test files -#========================================= -# test_single_ala.sh -#========================================= - -FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh -"#!/bin/sh -export POT=GB -export PREFIX=ala10 -#----------------------------------------------------------------------------- -UNRES_BIN=./${UNRES_BIN} -#----------------------------------------------------------------------------- -DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond.parm -export THETPAR=$DD/thetaml.5parm -export ROTPAR=$DD/scgauss.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_pdb_shelly.dat -export PATTERN=$DD/patterns.cart -#----------------------------------------------------------------------------- -$UNRES_BIN -") - -# -# File permissions workaround -# -FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh - DESTINATION ${CMAKE_CURRENT_BINARY_DIR} - FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE -) - - - -#========================================= -# ala10.inp -#========================================= - -file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp -"ala10 unblocked -SEED=-1111333 MD ONE_LETTER rescale_mode=2 -nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & -reset_moment=1000 reset_vel=1000 -WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & -WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & -WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & -WVDWPP=0.11371 WHPB=1.00000 & -CUTOFF=7.00000 WCORR4=0.00000 -12 -XAAAAAAAAAAX - 0 - 0 - 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 - 90.0000 90.0000 - 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 - 180.0000 - 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 - 110.0000 110.0000 - -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 - -120.0000 -120.0000 -") - - -# Add tests - -if(NOT UNRES_WITH_MPI) - - add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) - -else(NOT UNRES_WITH_MPI) - - - add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) - -endif(NOT UNRES_WITH_MPI) - diff --git a/source/unres/src_MD-restraints-PM/COMMON.BOUNDS b/source/unres/src_MD-restraints-PM/COMMON.BOUNDS deleted file mode 100644 index f3859ae..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.BOUNDS +++ /dev/null @@ -1,2 +0,0 @@ - double precision phibound(2,maxres) - common /bounds/ phibound diff --git a/source/unres/src_MD-restraints-PM/COMMON.CACHE b/source/unres/src_MD-restraints-PM/COMMON.CACHE deleted file mode 100644 index 8cb0cbc..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.CACHE +++ /dev/null @@ -1,6 +0,0 @@ - integer ncache,CachSrc(max_cache),isent(max_cache), - & iused(max_cache) - logical cache_update - double precision ecache(max_cache),xcache(maxvar,max_cache) - common /cache/ ecache,xcache,ncache,CachSrc,isent,iused, - & cache_update diff --git a/source/unres/src_MD-restraints-PM/COMMON.CALC b/source/unres/src_MD-restraints-PM/COMMON.CALC deleted file mode 100644 index 67b4bb9..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.CALC +++ /dev/null @@ -1,15 +0,0 @@ - integer i,j,k,l - double precision erij,rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj, - & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12, - & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1, - & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2, - & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2, - & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder, - & dsci_inv,dscj_inv,gg - common /calc/ erij(3),rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj, - & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12, - & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1, - & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2, - & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2, - & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder, - & dsci_inv,dscj_inv,gg(3),i,j diff --git a/source/unres/src_MD-restraints-PM/COMMON.CHAIN b/source/unres/src_MD-restraints-PM/COMMON.CHAIN deleted file mode 100644 index 6e19f8d..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.CHAIN +++ /dev/null @@ -1,13 +0,0 @@ - integer nres,nsup,nstart_sup,nz_start,nz_end,iz_sc, - & nres0,nstart_seq - double precision c,dc,dc_old,d_c_work,xloc,xrot,dc_norm,t,r, - & prod,rt,dc_work,cref,crefjlee,dc_norm2 - common /chain/ c(3,maxres2+2),dc(3,0:maxres2),dc_old(3,0:maxres2), - & xloc(3,maxres),xrot(3,maxres),dc_norm(3,0:maxres2), - & dc_norm2(3,0:maxres2), - & dc_work(MAXRES6),nres,nres0 - common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres), - & rt(3,3,maxres) - common /refstruct/ cref(3,maxres2+2),crefjlee(3,maxres2+2), - & nsup,nstart_sup,nstart_seq - common /from_zscore/ nz_start,nz_end,iz_sc diff --git a/source/unres/src_MD-restraints-PM/COMMON.CONTACTS b/source/unres/src_MD-restraints-PM/COMMON.CONTACTS deleted file mode 100644 index 5b3a90d..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.CONTACTS +++ /dev/null @@ -1,82 +0,0 @@ -C Change 12/1/95 - common block CONTACTS1 included. - integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont - double precision facont,gacont - common /contacts/ ncont,ncont_ref,icont(2,maxcont), - & icont_ref(2,maxcont) - common /contacts1/ facont(maxconts,maxres), - & gacont(3,maxconts,maxres), - & num_cont(maxres),jcont(maxconts,maxres) -C 12/26/95 - H-bonding contacts - common /contacts_hb/ - & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres), - & gacontp_hb3(3,maxconts,maxres), - & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres), - & gacontm_hb3(3,maxconts,maxres), - & gacont_hbr(3,maxconts,maxres), - & grij_hb_cont(3,maxconts,maxres), - & facont_hb(maxconts,maxres),ees0p(maxconts,maxres), - & ees0m(maxconts,maxres),d_cont(maxconts,maxres), - & num_cont_hb(maxres),jcont_hb(maxconts,maxres) -C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole -C interactions -c 7/25/08 Commented out; not needed when cumulants used -C Interactions of pseudo-dipoles generated by loc-el interactions. -c double precision dip,dipderg,dipderx -c common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres), -c & dipderx(3,5,4,maxconts,maxres) -C 10/30/99 Added other pre-computed vectors and matrices needed -C to calculate three - six-order el-loc correlation terms - double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der, - & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder, - & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der - common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres), - & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres), - & obrot_der(2,maxres),obrot2_der(2,maxres) -C This common block contains vectors and matrices dependent on a single -C amino-acid residue. - common /precomp1/ mu(2,maxres),muder(2,maxres),Ub2(2,maxres), - & Ub2der(2,maxres),Ctobr(2,maxres),Ctobrder(2,maxres), - & Dtobr2(2,maxres),Dtobr2der(2,maxres), - & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres), - & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres), - & DtUg2(2,2,maxres),DtUg2der(2,2,maxres) -C This common block contains vectors and matrices dependent on two -C consecutive amino-acid residues. - double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC, - & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder - common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres), - & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres), - & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres), - & DtUg2EUg(2,2,maxres),Ug2DtEUg(2,2,maxres), - & Ug2DtEUgder(2,2,2,maxres),DtUg2EUgder(2,2,2,maxres) - double precision costab,sintab,costab2,sintab2 - common /rotat_old/ costab(maxres),sintab(maxres), - & costab2(maxres),sintab2(maxres) -C This common block contains dipole-interaction matrices and their -C Cartesian derivatives. - double precision a_chuj,a_chuj_der - common /dipmat/ a_chuj(2,2,maxconts,maxres), - & a_chuj_der(2,2,3,5,maxconts,maxres) - double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx, - & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx, - & AEAb2,AEAb2derg,AEAb2derx,g_contij,ekont - common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2), - & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2), - & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2), - & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2), - & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2), - & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2), - & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2), - & g_contij(3,2),ekont -C 12/13/2008 (again Poland-Jaruzel war anniversary) -C RE: Parallelization of 4th and higher order loc-el correlations - integer ncont_sent,ncont_recv,iint_sent,iisent_local, - & itask_cont_from,itask_cont_to,ntask_cont_from,ntask_cont_to, - & nat_sent,iat_sent,iturn3_sent,iturn4_sent,iturn3_sent_local, - & iturn4_sent_local - common /contdistrib/ ncont_sent(maxres),ncont_recv(maxres), - & iint_sent(4,maxres,maxres),iint_sent_local(4,maxres,maxres), - & iturn3_sent(4,maxres),iturn4_sent(4,maxres), - & iturn3_sent_local(4,maxres),iturn4_sent_local(4,maxres), - & nat_sent,iat_sent(maxres),itask_cont_from(0:max_fg_procs-1), - & itask_cont_to(0:max_fg_procs-1),ntask_cont_from,ntask_cont_to diff --git a/source/unres/src_MD-restraints-PM/COMMON.CONTACTS.moment b/source/unres/src_MD-restraints-PM/COMMON.CONTACTS.moment deleted file mode 100644 index d07a0f0..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.CONTACTS.moment +++ /dev/null @@ -1,68 +0,0 @@ -C Change 12/1/95 - common block CONTACTS1 included. - integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont - double precision facont,gacont - common /contacts/ ncont,ncont_ref,icont(2,maxcont), - & icont_ref(2,maxcont) - common /contacts1/ facont(maxconts,maxres), - & gacont(3,maxconts,maxres), - & num_cont(maxres),jcont(maxconts,maxres) -C 12/26/95 - H-bonding contacts - common /contacts_hb/ - & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres), - & gacontp_hb3(3,maxconts,maxres), - & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres), - & gacontm_hb3(3,maxconts,maxres), - & gacont_hbr(3,maxconts,maxres), - & grij_hb_cont(3,maxconts,maxres), - & facont_hb(maxconts,maxres),ees0p(maxconts,maxres), - & ees0m(maxconts,maxres),d_cont(maxconts,maxres), - & num_cont_hb(maxres),jcont_hb(maxconts,maxres) -C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole -C interactions -C Interactions of pseudo-dipoles generated by loc-el interactions. - double precision dip,dipderg,dipderx - common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres), - & dipderx(3,5,4,maxconts,maxres) -C 10/30/99 Added other pre-computed vectors and matrices needed -C to calculate three - six-order el-loc correlation terms - double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der, - & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder, - & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der - common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres), - & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres), - & obrot_der(2,maxres),obrot2_der(2,maxres) -C This common block contains vectors and matrices dependent on a single -C amino-acid residue. - common /precomp1/ Ub2(2,maxres),Ub2der(2,maxres),mu(2,maxres), - & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres), - & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres), - & DtUg2(2,2,maxres),DtUg2der(2,2,maxres),Ctobr(2,maxres), - & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres) -C This common block contains vectors and matrices dependent on two -C consecutive amino-acid residues. - double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC, - & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder - common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres), - & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres), - & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres), - & DtUg2EUg(2,2,maxres),DtUg2EUgder(2,2,2,maxres), - & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres) - double precision costab,sintab,costab2,sintab2 - common /rotat_old/ costab(maxres),sintab(maxres), - & costab2(maxres),sintab2(maxres),muder(2,maxres) -C This common block contains dipole-interaction matrices and their -C Cartesian derivatives. - double precision a_chuj,a_chuj_der - common /dipmat/ a_chuj(2,2,maxconts,maxres), - & a_chuj_der(2,2,3,5,maxconts,maxres) - double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx, - & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx, - & AEAb2,AEAb2derg,AEAb2derx - common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2), - & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2), - & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2), - & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2), - & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2), - & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2), - & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2), - & g_contij(3,2),ekont diff --git a/source/unres/src_MD-restraints-PM/COMMON.CONTROL b/source/unres/src_MD-restraints-PM/COMMON.CONTROL deleted file mode 100644 index 9fce3c5..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.CONTROL +++ /dev/null @@ -1,15 +0,0 @@ - integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad, - & inprint,i2ndstr,mucadyn,constr_dist,constr_homology - real*8 waga_dist, waga_angle - logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec, - & sideadd,lsecondary,read_cart,unres_pdb, - & vdisulf,searchsc,lmuca,dccart,extconf,out1file, - & gnorm_check,gradout,split_ene - common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf, - & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint, - & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb - & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file, - & constr_dist,gnorm_check,gradout,split_ene,constr_homology, - & waga_dist, waga_angle -C... minim = .true. means DO minimization. -C... energy_dec = .true. means print energy decomposition matrix diff --git a/source/unres/src_MD-restraints-PM/COMMON.DBASE b/source/unres/src_MD-restraints-PM/COMMON.DBASE deleted file mode 100644 index 4f07780..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.DBASE +++ /dev/null @@ -1,3 +0,0 @@ - common /struct/ cart_base(3,maxres_base,maxseq),str_nam(maxseq), - & nres_base(3,maxseq),nseq - character*8 str_nam diff --git a/source/unres/src_MD-restraints-PM/COMMON.DERIV b/source/unres/src_MD-restraints-PM/COMMON.DERIV deleted file mode 100644 index 6fdb1aa..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.DERIV +++ /dev/null @@ -1,36 +0,0 @@ - double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gelc_long, - & gvdwpp,gel_loc,gel_loc_long,gvdwc_scpp, - & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gloc_x,dtheta,dphi,dalpha, - & domega,gscloc,gsclocx,gradcorr,gradcorr_long,gradcorr5_long, - & gradcorr6_long,gcorr6_turn_long,gvdwcT,gvdwxT,gvdwx - integer nfl,icg - common /derivatT/ gvdwcT(3,maxres),gvdwxT(3,maxres) - common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres), - & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres), - & gvdwc(3,maxres),gelc(3,maxres),gelc_long(3,maxres), - & gvdwpp(3,maxres),gvdwc_scpp(3,maxres), - & gradx_scp(3,maxres),gvdwc_scp(3,maxres),ghpbx(3,maxres), - & ghpbc(3,maxres),gloc(maxvar,2),gradcorr(3,maxres), - & gradcorr_long(3,maxres),gradcorr5_long(3,maxres), - & gradcorr6_long(3,maxres),gcorr6_turn_long(3,maxres), - & gradxorr(3,maxres),gradcorr5(3,maxres),gradcorr6(3,maxres), - & gloc_x(maxvar,2),gel_loc(3,maxres),gel_loc_long(3,maxres), - & gcorr3_turn(3,maxres), - & gcorr4_turn(3,maxres),gcorr6_turn(3,maxres),gradb(3,maxres), - & gradbx(3,maxres),gel_loc_loc(maxvar),gel_loc_turn3(maxvar), - & gel_loc_turn4(maxvar),gel_loc_turn6(maxvar),gcorr_loc(maxvar), - & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres), - & gsccorx(3,maxres),gsccor_loc(maxres),dtheta(3,2,maxres), - & gscloc(3,maxres),gsclocx(3,maxres), - & dphi(3,3,maxres),dalpha(3,3,maxres),domega(3,3,maxres),nfl,icg - double precision derx,derx_turn - common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2) - double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres), - & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres), - & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres), - & dZZ_XYZtab(3,maxres) - common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab, - & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab - integer igrad_start,igrad_end,jgrad_start(maxres), - & jgrad_end(maxres) - common /mpgrad/ igrad_start,igrad_end,jgrad_start,jgrad_end diff --git a/source/unres/src_MD-restraints-PM/COMMON.DISTFIT b/source/unres/src_MD-restraints-PM/COMMON.DISTFIT deleted file mode 100644 index 683228a..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.DISTFIT +++ /dev/null @@ -1,14 +0,0 @@ -c parameter (maxres22=maxres*(maxres+1)/2) - parameter (maxres22=1) - double precision w,d0,DRDG,DD,H,XX - integer nbfrag,bfrag,nhfrag,hfrag,bvar_frag,hvar_frag,nhpb0, - 1 lvar_frag,svar_frag,avar_frag - COMMON /c_frag/ nbfrag,bfrag(4,maxres/3),nhfrag,hfrag(2,maxres/3) -csa COMMON /frag/ bvar_frag(mxio,6),hvar_frag(mxio,3), -csa 1 lvar_frag(mxio,3),svar_frag(mxio,3), -csa 2 avar_frag(mxio,5) - COMMON /WAGI/ w(MAXRES22),d0(MAXRES22) - COMMON /POCHODNE/ NX,NY,DRDG(MAXRES22,MAXRES),DD(MAXRES22), - 1 H(MAXRES,MAXRES),XX(MAXRES) - COMMON /frozen/ mask(maxres) - COMMON /store0/ nhpb0 diff --git a/source/unres/src_MD-restraints-PM/COMMON.FFIELD b/source/unres/src_MD-restraints-PM/COMMON.FFIELD deleted file mode 100644 index 2deca8e..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.FFIELD +++ /dev/null @@ -1,25 +0,0 @@ -C----------------------------------------------------------------------- -C The following COMMON block selects the type of the force field used in -C calculations and defines weights of various energy terms. -C 12/1/95 wcorr added -C----------------------------------------------------------------------- - integer n_ene_comp,rescale_mode - common /ffield/ wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang, - & wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4, - & wturn6,wvdwpp,wsct,weights(n_ene),temp0, - & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp, - & rescale_mode - common /potentials/ potname(5) - character*3 potname -C----------------------------------------------------------------------- -C wlong,welec,wtor,wang,wscloc are the weight of the energy terms -C corresponding to side-chain, electrostatic, torsional, valence-angle, -C and local side-chain terms. -C -C IPOT determines which SC...SC interaction potential will be used: -C 1 - LJ: 2n-n Lennard-Jones -C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones) -C 3 - BP; Berne-Pechukas (angular dependence) -C 4 - GB; Gay-Berne (angular dependence) -C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential -C------------------------------------------------------------------------ diff --git a/source/unres/src_MD-restraints-PM/COMMON.GEO b/source/unres/src_MD-restraints-PM/COMMON.GEO deleted file mode 100644 index 8cfbbde..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.GEO +++ /dev/null @@ -1,2 +0,0 @@ - double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin - common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin diff --git a/source/unres/src_MD-restraints-PM/COMMON.HAIRPIN b/source/unres/src_MD-restraints-PM/COMMON.HAIRPIN deleted file mode 100644 index f103268..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.HAIRPIN +++ /dev/null @@ -1,5 +0,0 @@ - integer nharp_seed(max_seed),nharp_tot, - & iharp_seed(4,maxres/3,max_seed),iharp_use(0:4,maxres/3,max_seed), - & nharp_use(max_seed) - common /spinka/ nharp_seed,nharp_tot,iharp_seed,iharp_use, - & nharp_use diff --git a/source/unres/src_MD-restraints-PM/COMMON.HEADER b/source/unres/src_MD-restraints-PM/COMMON.HEADER deleted file mode 100644 index 7154812..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.HEADER +++ /dev/null @@ -1,2 +0,0 @@ - character*80 titel - common /header/ titel diff --git a/source/unres/src_MD-restraints-PM/COMMON.INFO b/source/unres/src_MD-restraints-PM/COMMON.INFO deleted file mode 100644 index 4f63708..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.INFO +++ /dev/null @@ -1,21 +0,0 @@ -c NPROCS - total number of processors; -c MyID - processor's ID; -c MasterID - master processor's ID. - integer MyId,AllGrp,DontCare,MasterId,WhatsUp,ifinish - logical koniec - integer tag,status(MPI_STATUS_SIZE) - common /info/ myid,masterid,allgrp,dontcare, - & koniec(0:maxprocs-1),WhatsUp,ifinish(maxprocs-1) -c... 5/12/96 - added variables for collective communication -c FGPROCS - Number of fine-grain processors per coarse-grain task; -c NCTASKS - Number of coarse-grain tasks; -c MYGROUP - label of the processor's FG group id; -c BOSSID - ID of group's master; -c FGLIST - list of group's FG processors. -c MSGLEN_VAR - length of the vector of variables passed to the fine-grain -c slave processors - integer fgprocs,nctasks,mygroup,bossid,cglabel, - & cglist(max_cg_procs),cgGroupID,fglist(max_fg_procs), - & fgGroupID,MyRank - common /info1/ fgprocs,nctasks,mygroup,bossid,cglabel,cglist, - & cgGroupID,fglist,fgGroupID,MyRank,msglen_var diff --git a/source/unres/src_MD-restraints-PM/COMMON.INTERACT b/source/unres/src_MD-restraints-PM/COMMON.INTERACT deleted file mode 100644 index fabad93..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.INTERACT +++ /dev/null @@ -1,34 +0,0 @@ - double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6 - integer expon,expon2 - integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro, - & ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr,iscpstart, - & iscpend,iatsc_s,iatsc_e, - & iatel_s,iatel_e,iatscp_s,iatscp_e,iatel_s_vdw,iatel_e_vdw, - & ispp,iscp - common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp), - & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2), - & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr), - & iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro, - & ielstart(maxres),ielend(maxres),ielstart_vdw(maxres), - & ielend_vdw(maxres),nscp_gr(maxres), - & iscpstart(maxres,maxint_gr),iscpend(maxres,maxint_gr), - & iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,iatel_e_vdw, - & iatscp_s,iatscp_e,ispp,iscp -C 12/1/95 Array EPS included in the COMMON block. - double precision eps,sigma,sigmaii,rs0,chi,chip,alp,sigma0,sigii, - & rr0,r0,r0e,r0d,rpp,epp,elpp6,elpp3,eps_scp,rscp - common /body/eps(ntyp,ntyp),sigma(0:ntyp1,0:ntyp1), - & sigmaii(ntyp,ntyp), - & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),alp(ntyp),sigma0(ntyp), - & sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),r0d(ntyp,2), - & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(20,2),rscp(20,2) -c 12/5/03 modified 09/18/03 Bond stretching parameters. - double precision vbldp0,vbldsc0,akp,aksc,abond0 - integer nbondterm - common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp, - & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),nbondterm(ntyp) - double precision wdti,wdti2,wdti4,wdti8, - & wdtii,wdtii2,wdtii4,wdtii8 - common /nosehoover_dt/ - & wdti(maxyosh),wdti2(maxyosh),wdti4(maxyosh),wdti8(maxyosh), - & wdtii(maxyosh),wdtii2(maxyosh),wdtii4(maxyosh),wdtii8(maxyosh) diff --git a/source/unres/src_MD-restraints-PM/COMMON.IOUNITS b/source/unres/src_MD-restraints-PM/COMMON.IOUNITS deleted file mode 100644 index 49b6db3..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.IOUNITS +++ /dev/null @@ -1,69 +0,0 @@ -C----------------------------------------------------------------------- -C I/O units used by the program -C----------------------------------------------------------------------- -C 9/18/99 - unit ifourier and filename fouriername included to identify -C the file from which the coefficients of second-order Fourier expansion -C of the local-interaction energy are read. -C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp) -C included. -C----------------------------------------------------------------------- -C General I/O units & files - integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam, - & itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat, - & ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,icart, - & irest1,isccor,ithep_pdb,irotam_pdb - common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep, - & irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase, - & istat,ientin,ientout,izs1,isecpred,ibond,irest2,iifrag, - & icart,irest1,isccor,ithep_pdb,irotam_pdb - character*256 outname,intname,pdbname,mol2name,statname,intinname, - & entname,prefix,secpred,rest2name,qname,cartname,tmpdir, - & mremd_rst_name,curdir,pref_orig - character*4 liczba - common /fnames/ outname,intname,pdbname,mol2name,statname, - & intinname,entname,prefix,pot,secpred,rest2name,qname, - & cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba -C CSA I/O units & files - character*256 csa_rbank,csa_seed,csa_history,csa_bank, - & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int, - & csa_bank_reminimized,csa_native_int,csa_in - common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank, - & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int, - & csa_bank_reminimized,csa_native_int,csa_in - integer icsa_rbank,icsa_seed,icsa_history,icsa_bank, - & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int, - & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb - common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank, - & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int, - & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb -C Parameter files - character*256 bondname,thetname,rotname,torname,tordname, - & fouriername,elename,sidename,scpname,sccorname,patname, - & thetname_pdb,rotname_pdb - common /parfiles/ bondname,thetname,rotname,torname,tordname, - & fouriername,elename,sidename,scpname,sccorname,patname, - & thetname_pdb,rotname_pdb - character*3 pot -C----------------------------------------------------------------------- -C INP - main input file -C IOUT - list file -C IGEOM - geometry output in the form of virtual-chain internal coordinates -C INTIN - geometry input (for multiple conformation processing) in int. coords. -C IPDB - Cartesian-coordinate output in PDB format -C IMOL2 - Cartesian-coordinate output in Tripos mol2 format -C IPDBIN - PDB input file -C ITHEP - virtual-bond torsional angle parametrs -C IROTAM - side-chain geometry and local-interaction parameters -C ITORP - torsional parameters -C ITORDP - double torsional parameters -C IFOURIER - coefficients of the expansion of local-interaction energy -C IELEP - electrostatic-interaction parameters -C ISIDEP - side-chain interaction parameters. -C ISCPP - SCp interaction parameters. -C IBOND - virtual-bond constant parameters and moments of inertia. -C ISCCOR - parameters of the potential of SCCOR term -C ICBASE - data base with Cartesian coords of known structures. -C ISTAT - energies and other conf. characteristics from an MCM run. -C IENTIN - entropy from preceeding simulation(s) to be read in. -C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation. -C----------------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/COMMON.LANGEVIN b/source/unres/src_MD-restraints-PM/COMMON.LANGEVIN deleted file mode 100644 index 6a703e2..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.LANGEVIN +++ /dev/null @@ -1,21 +0,0 @@ - double precision friction(3,0:MAXRES2),stochforc(3,0:MAXRES2), - & fricmat(MAXRES2,MAXRES2),fric_work(MAXRES6), - & stoch_work(MAXRES6), - & fricgam(MAXRES6),fricvec(MAXRES2,MAXRES2), - & pfric_mat(MAXRES2,MAXRES2),vfric_mat(MAXRES2,MAXRES2), - & afric_mat(MAXRES2,MAXRES2),prand_mat(MAXRES2,MAXRES2), - & vrand_mat1(MAXRES2,MAXRES2),vrand_mat2(MAXRES2,MAXRES2), - & pfric0_mat(MAXRES2,MAXRES2,0:maxflag_stoch), - & afric0_mat(MAXRES2,MAXRES2,0:maxflag_stoch), - & vfric0_mat(MAXRES2,MAXRES2,0:maxflag_stoch), - & prand0_mat(MAXRES2,MAXRES2,0:maxflag_stoch), - & vrand0_mat1(MAXRES2,MAXRES2,0:maxflag_stoch), - & vrand0_mat2(MAXRES2,MAXRES2,0:maxflag_stoch), - & mt1(maxres2,maxres2),mt2(maxres2,maxres2),mt3(maxres2,maxres2) - logical flag_stoch(0:maxflag_stoch) - common /langforc/ friction,stochforc, - & fricmat,fric_work,fricgam,stoch_work,fricvec,vrand_mat1, - & vrand_mat2,prand_mat,vfric_mat,afric_mat,pfric_mat, - & pfric0_mat,afric0_mat,vfric0_mat,prand0_mat,vrand0_mat1, - & vrand0_mat2,flag_stoch - common /langmat/ mt1,mt2,mt3 diff --git a/source/unres/src_MD-restraints-PM/COMMON.LANGEVIN.lang0 b/source/unres/src_MD-restraints-PM/COMMON.LANGEVIN.lang0 deleted file mode 100644 index 354a0c4..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.LANGEVIN.lang0 +++ /dev/null @@ -1,11 +0,0 @@ - double precision friction(3,0:MAXRES2),stochforc(3,0:MAXRES2), - & fricmat(MAXRES2,MAXRES2),fric_work(MAXRES6), - & stoch_work(MAXRES6), - & fricgam(MAXRES6),fricvec(MAXRES2,MAXRES2) - logical flag_stoch(0:maxflag_stoch) - common /langforc/ friction,stochforc, - & fricmat,fric_work,fricgam,stoch_work,fricvec,vrand_mat1, - & vrand_mat2,prand_mat,vfric_mat,afric_mat,pfric_mat, - & pfric0_mat,afric0_mat,vfric0_mat,prand0_mat,vrand0_mat1, - & vrand0_mat2,flag_stoch - common /langmat/ mt1,mt2,mt3 diff --git a/source/unres/src_MD-restraints-PM/COMMON.LOCAL b/source/unres/src_MD-restraints-PM/COMMON.LOCAL deleted file mode 100644 index a3f68dc..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.LOCAL +++ /dev/null @@ -1,55 +0,0 @@ - double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0, - & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0 - integer nlob -C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp), - & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp), - & sigc0(ntyp) -C Parameters of the side-chain probability distribution - common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), - & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1), - & nlob(ntyp1) -C Parameters of ab initio-derived potential of virtual-bond-angle bending - integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, - & ithetyp(ntyp1),nntheterm - double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1), - & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1), - & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1), - & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1) - common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet, - & ffthet, - & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, - & ndouble,nntheterm -C Virtual-bond lenghts - double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv - integer loc_start,loc_end,ithet_start,ithet_end,iphi_start, - & iphi_end,iphid_start,iphid_end,itau_start,itau_end,ibond_start, - & ibond_end, - & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end, - & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start, - & iint_end,iphi1_start,iphi1_end, - & ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1), - & ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1), - & iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1), - & iphi1_displ(0:max_fg_procs-1),iphi1_count(0:max_fg_procs-1), - & ivec_displ(0:max_fg_procs-1),ivec_count(0:max_fg_procs-1), - & iset_displ(0:max_fg_procs-1),iset_count(0:max_fg_procs-1), - & iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1) - common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 - common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end,iphid_start,iphid_end,itau_start,itau_end, - & ibond_start,ibond_end, - & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end, - & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start, - & iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ, - & ivec_count,iset_displ, - & iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count, - & iphi_displ,iphi_count,iphi1_displ,iphi1_count -C Inverses of the actual virtual bond lengths - common /invlen/ vbld_inv(maxres2) diff --git a/source/unres/src_MD-restraints-PM/COMMON.LOCMOVE b/source/unres/src_MD-restraints-PM/COMMON.LOCMOVE deleted file mode 100644 index 211516d..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.LOCMOVE +++ /dev/null @@ -1,19 +0,0 @@ -c Variables (set in init routine) never modified by local_move - integer init_called - logical locmove_output - double precision min_theta, max_theta - double precision dmin2,dmax2 - double precision flag,small,small2 - - common /loc_const/ init_called,locmove_output,min_theta, - + max_theta,dmin2,dmax2,flag,small,small2 - -c Workspace for local_move - integer a_n,b_n,res_n - double precision a_ang,b_ang,res_ang - logical a_tab,b_tab,res_tab - - common /loc_work/ res_ang(0:11),a_ang(0:7),b_ang(0:3), - + res_n,res_tab(0:2,0:2,0:11), - + a_n,a_tab(0:2,0:7), - + b_n,b_tab(0:2,0:3) diff --git a/source/unres/src_MD-restraints-PM/COMMON.MAP b/source/unres/src_MD-restraints-PM/COMMON.MAP deleted file mode 100644 index 77e97e7..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MAP +++ /dev/null @@ -1,4 +0,0 @@ - integer nmap,res1,res2,nstep - double precision ang_from,ang_to - common /mapp/ ang_from(maxvar),ang_to(maxvar),nmap,kang(maxvar), - & res1(maxvar),res2(maxvar),nstep(maxvar) diff --git a/source/unres/src_MD-restraints-PM/COMMON.MAXGRAD b/source/unres/src_MD-restraints-PM/COMMON.MAXGRAD deleted file mode 100644 index 285241a..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MAXGRAD +++ /dev/null @@ -1,12 +0,0 @@ - double precision - & gvdwc_max,gvdwc_scp_max,gelc_max,gvdwpp_max,gradb_max,ghpbc_max, - & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max, - & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max, - & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max, - & gsccorx_max,gsclocx_max - common /maxgrad/ - & gvdwc_max,gvdwc_scp_max,gelc_max,gvdwpp_max,gradb_max,ghpbc_max, - & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max, - & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max, - & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max, - & gsccorx_max,gsclocx_max diff --git a/source/unres/src_MD-restraints-PM/COMMON.MCE b/source/unres/src_MD-restraints-PM/COMMON.MCE deleted file mode 100644 index 2d79184..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MCE +++ /dev/null @@ -1,13 +0,0 @@ - double precision entropy(-max_ene-4:max_ene),nminima(maxsave), - & nhist(-max_ene:max_ene) - logical ent_read,multican - common /mce/ entropy,emin,emax,nhist,nminima,ent_read,multican, - & indminn,indmaxx - integer npool - double precision xpool,epool,pool_fraction - common /pool/ xpool(maxvar,max_pool),epool(max_pool), - & pool_fraction,npool - integer save_frequency,message_frequency,pool_read_freq, - & pool_save_freq,print_freq - common /mce_counters/ save_frequency,message_frequency, - & pool_read_freq,pool_save_freq,print_freq diff --git a/source/unres/src_MD-restraints-PM/COMMON.MCM b/source/unres/src_MD-restraints-PM/COMMON.MCM deleted file mode 100644 index 576f912..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MCM +++ /dev/null @@ -1,70 +0,0 @@ -C... Following COMMON block contains general variables controlling the MC/MCM -C... procedure -c----------------------------------------------------------------------------- - double precision Tcur,Tmin,Tmax,TstepH,TstepC,RanFract, - & overlap_cut,e_up,delte - integer nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter, - & maxrepm,ngen,ntrial,ntherm,nrepm,neneval,nsave,maxoverlap, - & nsave_part,max_mcm_it,nsweep,print_mc - logical print_stat,print_int - common /mcm/ Tcur,Tmin,Tmax,TstepH,TstepC,Rbol,betbol,RanFract, - & overlap_cut,e_up,delte, - & nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,maxrepm, - & maxoverlap,ntrial,max_mcm_it, - & ngen,ntherm,nrepm,neneval,nsave,nsave_part(max_cg_procs),nsweep, - & print_mc,print_stat,print_int -c----------------------------------------------------------------------------- -C... The meaning of the above variables is as follows: -C... Tcur,Tmin,Tmax - Current,minimum and maximum temperature, respectively; -C... NstepC,NStepH - Number of cooling and heating steps, respectively; -C... TstepH,TstepC - factors by which T is multiplied in order to be -C... increased or decreased. -C... betbol - Boltzmann's inverse temperature (1/(Rbol*Tcur)); -C... Rbol - the gas constant; -C... RanFract - the chance that a new conformation will be random-generated; -C... maxacc - maximum number of accepted conformations; -C... maxgen,ngen - Maximum and current number of generated conformations; -C... maxtrial,ntrial - maximum number of trials before temperature is increased -C... and current number of trials, respectively; -C... maxrepm,nrepm - maximum number of allowed minima repetition and current -C... number of minima repetitions, respectively; -C... maxoverlap - max. # of overlapping confs generated in a single iteration; -C... neneval - number of energy evaluations; -C... nsave - number of confs. in the backup array; -C... nsweep - the number of macroiterations in generating the distributions. -c------------------------------------------------------------------------------ -C... Following COMMON block contains variables controlling motion. -c------------------------------------------------------------------------------ - double precision sumpro_type,sumpro_bond - integer koniecl, Nbm,MaxSideMove,nmove,moves(-1:MaxMoveType+1), - & moves_acc(-1:MaxMoveType+1),nacc_tot,nacc_part(0:MaxProcs) - common /move/ sumpro_type(0:MaxMoveType),sumpro_bond(0:maxres), - & koniecl,Nbm,MaxSideMove,nmove,nbond_move(maxres), - & nbond_acc(maxres),moves,moves_acc - common /accept_stats/ nacc_tot,nacc_part - integer nwindow,winstart,winend,winlen - common /windows/ nwindow,winstart(maxres),winend(maxres), - & winlen(maxres) - character*16 MovTypID - common /moveID/ MovTypID(-1:MaxMoveType+1) -c------------------------------------------------------------------------------ -C... koniecl - the number of bonds to be considered "end bonds" subjected to -C... end moves; -C... Nbm - The maximum length of N-bond segment to be moved; -C... MaxSideMove - maximum number of side chains subjected to local moves -C... simultaneously; -C... nmove - the current number of attempted moves; -C... nbond_move(*) array that stores the total numbers of 2-bond,3-bond,... -C... moves; -C... nendmove - number of endmoves; -C... nbackmove - number of backbone moves; -C... nsidemove - number of local side chain moves; -C... sumpro_type(*) - array that stores the lower and upper boundary of the -C... random-number range that determines the type of move -C... (N-bond, backbone or side chain); -C... sumpro_bond(*) - array that stores the probabilities to perform bond -C... moves of consecutive segment length. -C... winstart(*) - the starting position of the perturbation window; -C... winend(*) - the end position of the perturbation window; -C... winlen(*) - length of the perturbation window; -C... nwindow - the number of perturbation windows (0 - entire chain). diff --git a/source/unres/src_MD-restraints-PM/COMMON.MD b/source/unres/src_MD-restraints-PM/COMMON.MD deleted file mode 100644 index a00ec8d..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MD +++ /dev/null @@ -1,81 +0,0 @@ - double precision gcart, gxcart, gradcag,gradxag - common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES), - & gradcag(3,MAXRES),gradxag(3,MAXRES) - integer dimen,dimen1, dimen3, ifrag(2,50,maxprocs/20), - & ipair(2,100,maxprocs/20),iset, - & mset(maxprocs/20),nset - double precision IP,ISC(ntyp+1),mp, - & msc(ntyp+1),d_t_work(MAXRES6), - & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2), - & d_af_work(MAXRES6),d_as_work(MAXRES6), - & d_t_old(3,0:MAXRES2),d_a_old(3,0:MAXRES2),d_a_short(3,0:MAXRES2), - & Gmat(MAXRES2,MAXRES2),Ginv(MAXRES2,MAXRES2),A(MAXRES2,MAXRES2), - & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6), - & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2), - & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2) - - real*8 sigma_dih(799,19), odl(799,799,19), dih(799,19), - & sigma_odl(799,799,19) - - double precision v_ini,d_time,d_time0,t_bath,tau_bath, - & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax, - & edriftmax, - & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20), - & qfrag(50),qpair(100), - & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20), - & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,ehomology_constr, - & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES), - & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back), - & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres), - & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20), - & uconst_back - integer n_timestep,ntwx,ntwe,lang,count_reset_moment, - & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back, - & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0, - & maxtime_split, lim_odl, lim_dih - integer nresn,nyosh,nnos - double precision glogs,qmass,vlogs,xlogs - logical large,print_compon,tbf,rest,reset_moment,reset_vel, - & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp - integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts, - & nginv_start,nginv_counts,myginv_ng_count - common /back_constr/ uconst_back,utheta,ugamma,uscdiff, - & dutheta,dugamma,duscdiff,duscdiffx,lim_odl,lim_dih, - & wfrag_back,nfrag_back,ifrag_back,odl,dih,sigma_dih,sigma_odl - common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time, - & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst, - & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag - common /mdpar/ v_ini,d_time,d_time0,scal_fric, - & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb, - & ntime_split,ntime_split0,maxtime_split, - & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh - common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax, - & kinetic_T - common /lagrange/ d_t,d_t_old,d_t_new,d_t_work, - & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short, - & kinetic_force, - & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm, - & vtot,dimen,dimen1,dimen3,lang, - & reset_moment,reset_vel,count_reset_moment,count_reset_vel, - & rattle,RESPA - common /inertia/ IP,ISC,MP,MSC - double precision scal_fric,rwat,etawat,gamp, - & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES), - & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb - common /langevin/ pstok,restok,gamp,gamsc, - & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea, - & reset_fricmat - common /mdpmpi/ igmult_start,igmult_end,my_ng_count, - & myginv_ng_count, - & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1), - & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1) - double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long, - & sold_np,d_t_half,Csplit,hhh - common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0, - & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit,hhh - common /nosehoover/ glogs(maxmnh),qmass(maxmnh), - & vlogs(maxmnh),xlogs(maxmnh), - & nresn,nyosh,nnos,xiresp - integer hmc,hmc_acc - double precision dc_hmc,hmc_etot,totThmc - common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc diff --git a/source/unres/src_MD-restraints-PM/COMMON.MINIM b/source/unres/src_MD-restraints-PM/COMMON.MINIM deleted file mode 100644 index e44f9cd..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MINIM +++ /dev/null @@ -1,5 +0,0 @@ - double precision tolf,rtolf - integer maxfun,maxmin,minfun,minmin, - & print_min_ini,print_min_stat,print_min_res - common /minimm/ tolf,rtolf,maxfun,maxmin,minfun,minmin, - & print_min_ini,print_min_stat,print_min_res diff --git a/source/unres/src_MD-restraints-PM/COMMON.MUCA b/source/unres/src_MD-restraints-PM/COMMON.MUCA deleted file mode 100644 index 7529c15..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.MUCA +++ /dev/null @@ -1,10 +0,0 @@ - double precision emuca(4*maxres),nemuca(4*maxres), - & nemuca2(4*maxres),elow,ehigh,factor, - & elowi(maxprocs),ehighi(maxprocs),hbin, - & hist(4*maxres),factor_min - integer nmuca,imtime,muca_smooth - common /double_muca/ emuca,nemuca, - & nemuca2,elow,ehigh,factor,hbin,hist,factor_min - common /integer_muca/ nmuca,imtime,muca_smooth - common /mucarem/ elowi,ehighi - diff --git a/source/unres/src_MD-restraints-PM/COMMON.NAMES b/source/unres/src_MD-restraints-PM/COMMON.NAMES deleted file mode 100644 index e6f926b..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.NAMES +++ /dev/null @@ -1,7 +0,0 @@ - character*3 restyp - character*1 onelet - common /names/ restyp(ntyp+1),onelet(ntyp+1) - character*10 ename,wname - integer nprint_ene,print_order - common /namterm/ ename(n_ene),wname(n_ene),nprint_ene, - & print_order(n_ene) diff --git a/source/unres/src_MD-restraints-PM/COMMON.REMD b/source/unres/src_MD-restraints-PM/COMMON.REMD deleted file mode 100644 index b283b5b..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.REMD +++ /dev/null @@ -1,36 +0,0 @@ - integer nrep,nstex,hremd - logical remd_tlist,remd_mlist,mremdsync,restart1file,traj1file - double precision retmin,retmax,remd_t(maxprocs) - double precision hweights(maxprocs/20,n_ene) - integer remd_m(maxprocs),i_sync_step - integer*2 i2rep(0:maxprocs),i2set(0:maxprocs) - integer*2 ifirst(maxprocs) - integer*2 nupa(0:maxprocs/4,0:maxprocs), - & ndowna(0:maxprocs/4,0:maxprocs) - real t_restart1(5,maxprocs) - integer iset_restart1(maxprocs) - logical t_exchange_only - common /remdcommon/ nrep,nstex,retmin,retmax,remd_t,remd_tlist, - & remd_mlist,remd_m,mremdsync,restart1file, - & traj1file,i_sync_step,t_exchange_only - common /hamilt_remd/ hweights,hremd - common /remdrestart/ i2rep,i2set,ifirst,nupa,ndowna,t_restart1, - & iset_restart1 - real totT_cache,EK_cache,potE_cache,t_bath_cache,Uconst_cache, - & qfrag_cache,qpair_cache,c_cache,uscdiff_cache, - & ugamma_cache,utheta_cache - integer ntwx_cache,ii_write,max_cache_traj_use - common /traj1cache/ totT_cache(max_cache_traj), - & EK_cache(max_cache_traj), - & potE_cache(max_cache_traj), - & t_bath_cache(max_cache_traj), - & Uconst_cache(max_cache_traj), - & qfrag_cache(50,max_cache_traj), - & qpair_cache(100,max_cache_traj), - & ugamma_cache(maxfrag_back,max_cache_traj), - & utheta_cache(maxfrag_back,max_cache_traj), - & uscdiff_cache(maxfrag_back,max_cache_traj), - & c_cache(3,maxres2+2,max_cache_traj), - & iset_cache(max_cache_traj),ntwx_cache, - & ii_write,max_cache_traj_use - diff --git a/source/unres/src_MD-restraints-PM/COMMON.SBRIDGE b/source/unres/src_MD-restraints-PM/COMMON.SBRIDGE deleted file mode 100644 index 91dd2cd..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.SBRIDGE +++ /dev/null @@ -1,17 +0,0 @@ - double precision ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss - integer ns,nss,nfree,iss - common /sbridge/ ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss, - & ns,nss,nfree,iss(maxss) - double precision dhpb,dhpb1,forcon - integer ihpb,jhpb,nhpb,idssb,jdssb - common /links/ dhpb(maxdim),dhpb1(maxdim),forcon(maxdim), - & ihpb(maxdim),jhpb(maxdim),ibecarb(maxdim),nhpb - double precision weidis - common /restraints/ weidis - integer link_start,link_end - common /links_split/ link_start,link_end - double precision Ht,dyn_ssbond_ij - logical dyn_ss,dyn_ss_mask - common /dyn_ssbond/ dyn_ssbond_ij(maxres,maxres), - & idssb(maxdim),jdssb(maxdim), - & Ht,dyn_ss,dyn_ss_mask(maxres) diff --git a/source/unres/src_MD-restraints-PM/COMMON.SCCOR b/source/unres/src_MD-restraints-PM/COMMON.SCCOR deleted file mode 100644 index 8de6d3c..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.SCCOR +++ /dev/null @@ -1,17 +0,0 @@ -cc Parameters of the SCCOR term - double precision v1sccor,v2sccor,vlor1sccor, - & vlor2sccor,vlor3sccor,gloc_sc, - & dcostau,dsintau,dtauangle,dcosomicron, - & domicron,v0sccor - integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor - common/sccor/v1sccor(maxterm_sccor,3,20,20), - & v2sccor(maxterm_sccor,3,20,20), - & vlor1sccor(maxterm_sccor,20,20), - & vlor2sccor(maxterm_sccor,20,20), - & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10), - & v0sccor(ntyp,ntyp), - & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2), - & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2), - & domicron(3,3,3,maxres2), - & nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp, - & nlor_sccor(ntyp,ntyp) diff --git a/source/unres/src_MD-restraints-PM/COMMON.SCROT b/source/unres/src_MD-restraints-PM/COMMON.SCROT deleted file mode 100644 index 2da7b8f..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.SCROT +++ /dev/null @@ -1,3 +0,0 @@ -C Parameters of the SC rotamers (local) term - double precision sc_parmin - common/scrot/sc_parmin(maxsccoef,20) diff --git a/source/unres/src_MD-restraints-PM/COMMON.SETUP b/source/unres/src_MD-restraints-PM/COMMON.SETUP deleted file mode 100644 index 5039116..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.SETUP +++ /dev/null @@ -1,21 +0,0 @@ - integer king,idint,idreal,idchar,is_done - parameter (king=0,idint=1105,idreal=1729,idchar=1597,is_done=1) - integer me,cg_rank,fg_rank,fg_rank1,nodes,Nprocs,nfgtasks,kolor, - & koniec(0:maxprocs-1),WhatsUp,ifinish(maxprocs-1),CG_COMM,FG_COMM, - & FG_COMM1,CONT_FROM_COMM,CONT_TO_COMM,lentyp(0:maxprocs-1), - & kolor1,key1,nfgtasks1,MyRank, - & max_gs_size - logical yourjob, finished, cgdone - common/setup/me,MyRank,cg_rank,fg_rank,fg_rank1,nodes,Nprocs, - & nfgtasks,nfgtasks1, - & max_gs_size,kolor,koniec,WhatsUp,ifinish,CG_COMM,FG_COMM, - & FG_COMM1,CONT_FROM_COMM,CONT_TO_COMM,lentyp - integer MPI_UYZ,MPI_UYZGRAD,MPI_MU,MPI_MAT1,MPI_MAT2, - & MPI_THET,MPI_GAM, - & MPI_ROTAT1(0:1),MPI_ROTAT2(0:1),MPI_ROTAT_OLD(0:1), - & MPI_PRECOMP11(0:1),MPI_PRECOMP12(0:1),MPI_PRECOMP22(0:1), - & MPI_PRECOMP23(0:1) - common /types/ MPI_UYZ,MPI_UYZGRAD,MPI_MU,MPI_MAT1,MPI_MAT2, - & MPI_THET,MPI_GAM, - & MPI_ROTAT1,MPI_ROTAT2,MPI_ROTAT_OLD,MPI_PRECOMP11,MPI_PRECOMP12, - & MPI_PRECOMP22,MPI_PRECOMP23 diff --git a/source/unres/src_MD-restraints-PM/COMMON.SPLITELE b/source/unres/src_MD-restraints-PM/COMMON.SPLITELE deleted file mode 100644 index a2f0447..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.SPLITELE +++ /dev/null @@ -1,2 +0,0 @@ - double precision r_cut,rlamb - common /splitele/ r_cut,rlamb diff --git a/source/unres/src_MD-restraints-PM/COMMON.THREAD b/source/unres/src_MD-restraints-PM/COMMON.THREAD deleted file mode 100644 index 5c814cc..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.THREAD +++ /dev/null @@ -1,7 +0,0 @@ - integer nthread,nexcl,iexam,ipatt - double precision ener0,ener,max_time_for_thread, - & ave_time_for_thread - common /thread/ nthread,nexcl,iexam(2,maxthread), - & ipatt(2,maxthread) - common /thread1/ ener0(n_ene+2,maxthread),ener(n_ene+2,maxthread), - & max_time_for_thread,ave_time_for_thread diff --git a/source/unres/src_MD-restraints-PM/COMMON.TIME1 b/source/unres/src_MD-restraints-PM/COMMON.TIME1 deleted file mode 100644 index d6203a6..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.TIME1 +++ /dev/null @@ -1,28 +0,0 @@ - DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY - DOUBLE PRECISION WALLTIME - INTEGER ISTOP -c FOUND_NAN - set by calcf to stop sumsl via stopx - logical FOUND_NAN - COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,WALLTIME - COMMON/STOPTIM/ISTOP - common /sumsl_flag/ FOUND_NAN - double precision t_init,t_MDsetup,t_langsetup,t_MD, - & t_enegrad,t_sdsetup,time_bcast,time_reduce,time_gather, - & time_sendrecv,time_barrier_e,time_barrier_g,time_scatter, - & t_eelecij,time_bcast7,time_bcastc,time_bcastw,time_allreduce, - & time_enecalc,time_sumene,time_lagrangian,time_cartgrad, - & time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart, - & time_vec,time_mat,time_ginvmult,time_fricmatmult,time_fric, - & time_scatter_fmat,time_scatter_ginv, - & time_fsample,time_scatter_fmatmult,time_scatter_ginvmult, - & time_stoch,t_eshort,t_elong,t_etotal - common /timing/ t_init,t_MDsetup,t_langsetup, - & t_MD,t_enegrad,t_sdsetup,time_bcast,time_reduce,time_gather, - & time_sendrecv,time_scatter,time_barrier_e,time_barrier_g, - & time_bcast7,time_bcastc,time_bcastw,time_allreduce, - & t_eelecij,time_enecalc,time_sumene,time_lagrangian,time_cartgrad, - & time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart, - & time_vec,time_mat,time_ginvmult,time_fricmatmult,time_fric, - & time_fsample,time_scatter_fmatmult,time_scatter_ginvmult, - & time_scatter_fmat,time_scatter_ginv, - & time_stoch,t_eshort,t_elong,t_etotal diff --git a/source/unres/src_MD-restraints-PM/COMMON.TORCNSTR b/source/unres/src_MD-restraints-PM/COMMON.TORCNSTR deleted file mode 100644 index e4af17c..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.TORCNSTR +++ /dev/null @@ -1,6 +0,0 @@ - integer ndih_constr,idih_constr(maxdih_constr) - integer ndih_nconstr,idih_nconstr(maxdih_constr) - integer idihconstr_start,idihconstr_end - double precision phi0(maxdih_constr),drange(maxdih_constr),ftors - common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr, - & ndih_nconstr,idih_nconstr,idihconstr_start,idihconstr_end diff --git a/source/unres/src_MD-restraints-PM/COMMON.TORSION b/source/unres/src_MD-restraints-PM/COMMON.TORSION deleted file mode 100644 index 6b6605f..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.TORSION +++ /dev/null @@ -1,23 +0,0 @@ -C Torsional constants of the rotation about virtual-bond dihedral angles - double precision v1,v2,vlor1,vlor2,vlor3,v0 - integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), - & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) - & ,nterm_old -C 6/23/01 - constants for double torsionals - double precision v1c,v1s,v2c,v2s - integer ntermd_1,ntermd_2 - common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor), - & v1s(2,maxtermd_1,maxtor,maxtor,maxtor), - & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor) -C 9/18/99 - added Fourier coeffficients of the expansion of local energy -C surface - double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde - integer nloctyp - common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor), - & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor), - & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp diff --git a/source/unres/src_MD-restraints-PM/COMMON.VAR b/source/unres/src_MD-restraints-PM/COMMON.VAR deleted file mode 100644 index edc81d7..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.VAR +++ /dev/null @@ -1,21 +0,0 @@ -C Store the geometric variables in the following COMMON block. - integer ntheta,nphi,nside,nvar,Origin,nstore,ialph,ivar, - & mask_theta,mask_phi,mask_side - double precision theta,phi,alph,omeg,varsave,esave,varall,vbld, - & thetaref,phiref,costtab,sinttab,cost2tab,sint2tab, - & xxtab,yytab,zztab,xxref,yyref,zzref,tauangle,omicron - common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres), - & omicron(2,maxres),tauangle(3,maxres), - & vbld(2*maxres),thetaref(maxres),phiref(maxres), - & costtab(maxres), sinttab(maxres), cost2tab(maxres), - & sint2tab(maxres),xxtab(maxres),yytab(maxres), - & zztab(maxres),xxref(maxres),yyref(maxres),zzref(maxres), - & ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar -C Store the angles and variables corresponding to old conformations (for use -C in MCM). - common /oldgeo/ varsave(maxvar,maxsave),esave(maxsave), - & Origin(maxsave),nstore -C freeze some variables - logical mask_r - common /restr/ varall(maxvar),mask_r,mask_theta(maxres), - & mask_phi(maxres),mask_side(maxres) diff --git a/source/unres/src_MD-restraints-PM/COMMON.VECTORS b/source/unres/src_MD-restraints-PM/COMMON.VECTORS deleted file mode 100644 index d880c24..0000000 --- a/source/unres/src_MD-restraints-PM/COMMON.VECTORS +++ /dev/null @@ -1,3 +0,0 @@ - common /vectors/ uy(3,maxres),uz(3,maxres), - & uygrad(3,3,2,maxres),uzgrad(3,3,2,maxres) - diff --git a/source/unres/src_MD-restraints-PM/DIMENSIONS b/source/unres/src_MD-restraints-PM/DIMENSIONS deleted file mode 100644 index 23dc8f1..0000000 --- a/source/unres/src_MD-restraints-PM/DIMENSIONS +++ /dev/null @@ -1,139 +0,0 @@ -******************************************************************************** -* Settings for the program of united-residue peptide simulation in real space * -* * -* ------- As of 6/23/01 ----------- * -* * -******************************************************************************** -C Max. number of processors. - integer maxprocs - parameter (maxprocs=2048) -C Max. number of fine-grain processors - integer max_fg_procs -c parameter (max_fg_procs=maxprocs) - parameter (max_fg_procs=512) -C Max. number of coarse-grain processors - integer max_cg_procs - parameter (max_cg_procs=maxprocs) -C Max. number of AA residues - integer maxres - parameter (maxres=800) -C Appr. max. number of interaction sites - integer maxres2,maxres6,mmaxres2 - parameter (maxres2=2*maxres,maxres6=6*maxres) - parameter (mmaxres2=(maxres2*(maxres2+1)/2)) -C Max. number of variables - integer maxvar - parameter (maxvar=6*maxres) -C Max. number of groups of interactions that a given SC is involved in - integer maxint_gr - parameter (maxint_gr=2) -C Max. number of derivatives of virtual-bond and side-chain vectors in theta -C or phi. - integer maxdim - parameter (maxdim=(maxres-1)*(maxres-2)/2) -C Max. number of SC contacts - integer maxcont - parameter (maxcont=12*maxres) -C Max. number of contacts per residue - integer maxconts - parameter (maxconts=maxres/4) -c parameter (maxconts=50) -C Number of AA types (at present only natural AA's will be handled - integer ntyp,ntyp1 - parameter (ntyp=20,ntyp1=ntyp+1) -C Max. number of types of dihedral angles & multiplicity of torsional barriers -C and the number of terms in double torsionals - integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2 - parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) -C Max. number of residue types and parameters in expressions for -C virtual-bond angle bending potentials - integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3, - & maxsingle,maxdouble,mmaxtheterm - parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20, - & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4, - & mmaxtheterm=maxtheterm) -c Max number of torsional terms in SCCOR - integer maxterm_sccor - parameter (maxterm_sccor=6) -C Max. number of lobes in SC distribution - integer maxlob - parameter (maxlob=4) -C Max. number of S-S bridges - integer maxss - parameter (maxss=20) -C Max. number of dihedral angle constraints - integer maxdih_constr - parameter (maxdih_constr=maxres) -C Max. number of patterns in the pattern database - integer maxseq - parameter (maxseq=10) -C Max. number of residues in a peptide in the database - integer maxres_base - parameter (maxres_base=10) -C Max. number of threading attempts - integer maxthread - parameter (maxthread=20) -C Max. number of move types in MCM - integer maxmovetype - parameter (maxmovetype=4) -C Max. number of stored confs. in MC/MCM simulation - integer maxsave - parameter (maxsave=20) -C Max. number of energy intervals - integer max_ene - parameter (max_ene=10) -C Max. number of conformations in Master's cache array - integer max_cache - parameter (max_cache=10) -C Max. number of conformations in the pool - integer max_pool - parameter (max_pool=10) -C Number of energy components - integer n_ene,n_ene2 - parameter (n_ene=24,n_ene2=2*n_ene) -C Number of threads in deformation - integer max_thread,max_thread2 - parameter (max_thread=4,max_thread2=2*max_thread) -C Number of structures to compare at t=0 - integer max_threadss,max_threadss2 - parameter (max_threadss=8,max_threadss2=2*max_threadss) -C Maxmimum number of angles per residue - integer mxang - parameter (mxang=4) -C Maximum number of groups of angles - integer mxgr - parameter (mxgr=2*maxres) -C Maximum number of chains - integer mxch - parameter (mxch=1) -csaC Maximum number of generated conformations -csa integer mxio -csa parameter (mxio=2) -csaC Maximum number of n7 generated conformations -csa integer mxio2 -csa parameter (mxio2=2) -csaC Maximum number of moves (n1-n8) -csa integer mxmv -csa parameter (mxmv=18) -csaC Maximum number of seed -csa integer max_seed -csa parameter (max_seed=1) -C Maximum number of timesteps for which stochastic MD matrices can be stored - integer maxflag_stoch - parameter (maxflag_stoch=0) -C Maximum number of backbone fragments in restraining - integer maxfrag_back - parameter (maxfrag_back=4) -C Maximum number of SC local term fitting function coefficiants - integer maxsccoef - parameter (maxsccoef=65) -C Maximum number of terms in SC bond-stretching potential - integer maxbondterm - parameter (maxbondterm=3) -C Maximum number of conformation stored in cache on each CPU before sending -C to master; depends on nstex / ntwx ratio - integer max_cache_traj - parameter (max_cache_traj=10) -C Nose-Hoover chain - chain length and order of Yoshida algorithm - integer maxmnh,maxyosh - parameter(maxmnh=10,maxyosh=5) diff --git a/source/unres/src_MD-restraints-PM/DIMENSIONS.2100 b/source/unres/src_MD-restraints-PM/DIMENSIONS.2100 deleted file mode 100644 index 7990793..0000000 --- a/source/unres/src_MD-restraints-PM/DIMENSIONS.2100 +++ /dev/null @@ -1,80 +0,0 @@ -******************************************************************************** -* Settings for the program of united-residue peptide simulation in real space * -* * -* ------- As of 6/23/01 ----------- * -* * -******************************************************************************** -C Max. number of processors. - parameter (maxprocs=2100) -C Max. number of fine-grain processors - parameter (max_fg_procs=maxprocs) -C Max. number of coarse-grain processors - parameter (max_cg_procs=maxprocs) -C Max. number of AA residues - parameter (maxres=150) -C Appr. max. number of interaction sites - parameter (maxres2=2*maxres,maxres6=6*maxres) - parameter (mmaxres6=(maxres6*(maxres6+1)/2)) -C Max. number of variables - parameter (maxvar=6*maxres) -C Max. number of groups of interactions that a given SC is involved in - parameter (maxint_gr=2) -C Max. number of derivatives of virtual-bond and side-chain vectors in theta -C or phi. - parameter (maxdim=(maxres-1)*(maxres-2)/2) -C Max. number of SC contacts - parameter (maxcont=12*maxres) -C Max. number of contacts per residue - parameter (maxconts=maxres) -C Number of AA types (at present only natural AA's will be handled - parameter (ntyp=20,ntyp1=ntyp+1) -C Max. number of types of dihedral angles & multiplicity of torsional barriers -C and the number of terms in double torsionals - parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) -C Max. number of lobes in SC distribution - parameter (maxlob=4) -C Max. number of S-S bridges - parameter (maxss=20) -C Max. number of dihedral angle constraints - parameter (maxdih_constr=maxres) -C Max. number of patterns in the pattern database - parameter (maxseq=10) -C Max. number of residues in a peptide in the database - parameter (maxres_base=10) -C Max. number of threading attempts - parameter (maxthread=20) -C Max. number of move types in MCM - parameter (maxmovetype=4) -C Max. number of stored confs. in MC/MCM simulation - parameter (maxsave=20) -C Max. number of energy intervals - parameter (max_ene=10) -C Max. number of conformations in Master's cache array - parameter (max_cache=10) -C Max. number of conformations in the pool - parameter (max_pool=10) -C Number of energy components - parameter (n_ene=22,n_ene2=2*n_ene) -C Number of threads in deformation - integer max_thread,max_thread2 - parameter (max_thread=4,max_thread2=2*max_thread) -C Number of structures to compare at t=0 - integer max_threadss,max_threadss2 - parameter (max_threadss=8,max_threadss2=2*max_threadss) -C Maxmimum number of angles per residue - parameter (mxang=4) -C Maximum number of groups of angles - parameter (mxgr=2*maxres) -C Maximum number of chains - parameter (mxch=1) -C Maximum number of generated conformations - parameter (mxio=2) -C Maximum number of n7 generated conformations - parameter (mxio2=2) -C Maximum number of moves (n1-n8) - parameter (mxmv=18) -C Maximum number of seed - parameter (max_seed=1) -C Maximum number of timesteps for which stochastic MD matrices can be stored - integer maxflag_stoch - parameter (maxflag_stoch=0) diff --git a/source/unres/src_MD-restraints-PM/DIMENSIONS.4100 b/source/unres/src_MD-restraints-PM/DIMENSIONS.4100 deleted file mode 100644 index 2a68d39..0000000 --- a/source/unres/src_MD-restraints-PM/DIMENSIONS.4100 +++ /dev/null @@ -1,80 +0,0 @@ -******************************************************************************** -* Settings for the program of united-residue peptide simulation in real space * -* * -* ------- As of 6/23/01 ----------- * -* * -******************************************************************************** -C Max. number of processors. - parameter (maxprocs=4100) -C Max. number of fine-grain processors - parameter (max_fg_procs=maxprocs) -C Max. number of coarse-grain processors - parameter (max_cg_procs=maxprocs) -C Max. number of AA residues - parameter (maxres=150) -C Appr. max. number of interaction sites - parameter (maxres2=2*maxres,maxres6=6*maxres) - parameter (mmaxres6=(maxres6*(maxres6+1)/2)) -C Max. number of variables - parameter (maxvar=6*maxres) -C Max. number of groups of interactions that a given SC is involved in - parameter (maxint_gr=2) -C Max. number of derivatives of virtual-bond and side-chain vectors in theta -C or phi. - parameter (maxdim=(maxres-1)*(maxres-2)/2) -C Max. number of SC contacts - parameter (maxcont=12*maxres) -C Max. number of contacts per residue - parameter (maxconts=maxres) -C Number of AA types (at present only natural AA's will be handled - parameter (ntyp=20,ntyp1=ntyp+1) -C Max. number of types of dihedral angles & multiplicity of torsional barriers -C and the number of terms in double torsionals - parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) -C Max. number of lobes in SC distribution - parameter (maxlob=4) -C Max. number of S-S bridges - parameter (maxss=20) -C Max. number of dihedral angle constraints - parameter (maxdih_constr=maxres) -C Max. number of patterns in the pattern database - parameter (maxseq=10) -C Max. number of residues in a peptide in the database - parameter (maxres_base=10) -C Max. number of threading attempts - parameter (maxthread=20) -C Max. number of move types in MCM - parameter (maxmovetype=4) -C Max. number of stored confs. in MC/MCM simulation - parameter (maxsave=20) -C Max. number of energy intervals - parameter (max_ene=10) -C Max. number of conformations in Master's cache array - parameter (max_cache=10) -C Max. number of conformations in the pool - parameter (max_pool=10) -C Number of energy components - parameter (n_ene=22,n_ene2=2*n_ene) -C Number of threads in deformation - integer max_thread,max_thread2 - parameter (max_thread=4,max_thread2=2*max_thread) -C Number of structures to compare at t=0 - integer max_threadss,max_threadss2 - parameter (max_threadss=8,max_threadss2=2*max_threadss) -C Maxmimum number of angles per residue - parameter (mxang=4) -C Maximum number of groups of angles - parameter (mxgr=2*maxres) -C Maximum number of chains - parameter (mxch=1) -C Maximum number of generated conformations - parameter (mxio=2) -C Maximum number of n7 generated conformations - parameter (mxio2=2) -C Maximum number of moves (n1-n8) - parameter (mxmv=18) -C Maximum number of seed - parameter (max_seed=1) -C Maximum number of timesteps for which stochastic MD matrices can be stored - integer maxflag_stoch - parameter (maxflag_stoch=0) diff --git a/source/unres/src_MD-restraints-PM/MD_A-MTS.F b/source/unres/src_MD-restraints-PM/MD_A-MTS.F deleted file mode 100644 index 95f174d..0000000 --- a/source/unres/src_MD-restraints-PM/MD_A-MTS.F +++ /dev/null @@ -1,3461 +0,0 @@ - subroutine MD -c------------------------------------------------ -c The driver for molecular dynamics subroutines -c------------------------------------------------ - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" - integer IERROR,ERRCODE -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision cm(3),L(3),vcm(3) -#ifdef VOUT - double precision v_work(maxres6),v_transf(maxres6) -#endif - integer ilen,rstcount - external ilen - character*50 tytul - common /gucio/ cm - integer itime -c -#ifdef MPI - if (ilen(tmpdir).gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_" - & //liczba(:ilen(liczba))//'.rst') -#else - if (ilen(tmpdir).gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_"//'.rst') -#endif - t_MDsetup=0.0d0 - t_langsetup=0.0d0 - t_MD=0.0d0 - t_enegrad=0.0d0 - t_sdsetup=0.0d0 - write (iout,'(20(1h=),a20,20(1h=))') "MD calculation started" -#ifdef MPI - tt0=MPI_Wtime() -#else - tt0 = tcpu() -#endif -c Determine the inverse of the inertia matrix. - call setup_MD_matrices -c Initialize MD - call init_MD -#ifdef MPI - t_MDsetup = MPI_Wtime()-tt0 -#else - t_MDsetup = tcpu()-tt0 -#endif - rstcount=0 -c Entering the MD loop -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif - if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 - call setup_fricmat - if (lang.eq.2) then - call sd_verlet_p_setup - else - call sd_verlet_ciccotti_setup - endif - do i=1,dimen3 - do j=1,dimen3 - pfric0_mat(i,j,0)=pfric_mat(i,j) - afric0_mat(i,j,0)=afric_mat(i,j) - vfric0_mat(i,j,0)=vfric_mat(i,j) - prand0_mat(i,j,0)=prand_mat(i,j) - vrand0_mat1(i,j,0)=vrand_mat1(i,j) - vrand0_mat2(i,j,0)=vrand_mat2(i,j) - enddo - enddo - flag_stoch(0)=.true. - do i=1,maxflag_stoch - flag_stoch(i)=.false. - enddo -#else - write (iout,*) - & "LANG=2 or 3 NOT SUPPORTED. Recompile without -DLANG0" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop -#endif - else if (lang.eq.1 .or. lang.eq.4) then - call setup_fricmat - endif -#ifdef MPI - t_langsetup=MPI_Wtime()-tt0 - tt0=MPI_Wtime() -#else - t_langsetup=tcpu()-tt0 - tt0=tcpu() -#endif - do itime=1,n_timestep - rstcount=rstcount+1 - if (lang.gt.0 .and. surfarea .and. - & mod(itime,reset_fricmat).eq.0) then - if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 - call setup_fricmat - if (lang.eq.2) then - call sd_verlet_p_setup - else - call sd_verlet_ciccotti_setup - endif - do i=1,dimen3 - do j=1,dimen3 - pfric0_mat(i,j,0)=pfric_mat(i,j) - afric0_mat(i,j,0)=afric_mat(i,j) - vfric0_mat(i,j,0)=vfric_mat(i,j) - prand0_mat(i,j,0)=prand_mat(i,j) - vrand0_mat1(i,j,0)=vrand_mat1(i,j) - vrand0_mat2(i,j,0)=vrand_mat2(i,j) - enddo - enddo - flag_stoch(0)=.true. - do i=1,maxflag_stoch - flag_stoch(i)=.false. - enddo -#endif - else if (lang.eq.1 .or. lang.eq.4) then - call setup_fricmat - endif - write (iout,'(a,i10)') - & "Friction matrix reset based on surface area, itime",itime - endif - if (reset_vel .and. tbf .and. lang.eq.0 - & .and. mod(itime,count_reset_vel).eq.0) then - call random_vel - write(iout,'(a,f20.2)') - & "Velocities reset to random values, time",totT - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t(j,i) - enddo - enddo - endif - if (reset_moment .and. mod(itime,count_reset_moment).eq.0) then - call inertia_tensor - call vcm_vel(vcm) - do j=1,3 - d_t(j,0)=d_t(j,0)-vcm(j) - enddo - call kinetic(EK) - kinetic_T=2.0d0/(dimen3*Rb)*EK - scalfac=dsqrt(T_bath/kinetic_T) - write(iout,'(a,f20.2)') "Momenta zeroed out, time",totT - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=scalfac*d_t(j,i) - enddo - enddo - endif - if (lang.ne.4) then - if (RESPA) then -c Time-reversible RESPA algorithm -c (Tuckerman et al., J. Chem. Phys., 97, 1990, 1992) - call RESPA_step(itime) - else -c Variable time step algorithm. - call velverlet_step(itime) - endif - else -#ifdef BROWN - call brown_step(itime) -#else - print *,"Brown dynamics not here!" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop -#endif - endif - if (ntwe.ne.0) then - if (mod(itime,ntwe).eq.0) call statout(itime) -#ifdef VOUT - do j=1,3 - v_work(j)=d_t(j,0) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - ind=ind+1 - v_work(ind)=d_t(j,i) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - ind=ind+1 - v_work(ind)=d_t(j,i+nres) - enddo - endif - enddo - - write (66,'(80f10.5)') - & ((d_t(j,i),j=1,3),i=0,nres-1),((d_t(j,i+nres),j=1,3),i=1,nres) - do i=1,ind - v_transf(i)=0.0d0 - do j=1,ind - v_transf(i)=v_transf(i)+gvec(j,i)*v_work(j) - enddo - v_transf(i)= v_transf(i)*dsqrt(geigen(i)) - enddo - write (67,'(80f10.5)') (v_transf(i),i=1,ind) -#endif - endif - if (mod(itime,ntwx).eq.0) then - write (tytul,'("time",f8.2)') totT - if(mdpdb) then - call pdbout(potE,tytul,ipdb) - else - call cartout(totT) - endif - endif - if (rstcount.eq.1000.or.itime.eq.n_timestep) then - open(irest2,file=rest2name,status='unknown') - write(irest2,*) totT,EK,potE,totE,t_bath - do i=1,2*nres - write (irest2,'(3e15.5)') (d_t(j,i),j=1,3) - enddo - do i=1,2*nres - write (irest2,'(3e15.5)') (dc(j,i),j=1,3) - enddo - close(irest2) - rstcount=0 - endif - enddo -#ifdef MPI - t_MD=MPI_Wtime()-tt0 -#else - t_MD=tcpu()-tt0 -#endif - write (iout,'(//35(1h=),a10,35(1h=)/10(/a40,1pe15.5))') - & ' Timing ', - & 'MD calculations setup:',t_MDsetup, - & 'Energy & gradient evaluation:',t_enegrad, - & 'Stochastic MD setup:',t_langsetup, - & 'Stochastic MD step setup:',t_sdsetup, - & 'MD steps:',t_MD - write (iout,'(/28(1h=),a25,27(1h=))') - & ' End of MD calculation ' -#ifdef TIMING_ENE - write (iout,*) "time for etotal",t_etotal," elong",t_elong, - & " eshort",t_eshort - write (iout,*) "time_fric",time_fric," time_stoch",time_stoch, - & " time_fricmatmult",time_fricmatmult," time_fsample ", - & time_fsample -#endif - return - end -c------------------------------------------------------------------------------- - subroutine velverlet_step(itime) -c------------------------------------------------------------------------------- -c Perform a single velocity Verlet step; the time step can be rescaled if -c increments in accelerations exceed the threshold -c------------------------------------------------------------------------------- - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer ierror,ierrcode -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - include 'COMMON.MUCA' - double precision vcm(3),incr(3) - double precision cm(3),L(3) - integer ilen,count,rstcount - external ilen - character*50 tytul - integer maxcount_scale /20/ - common /gucio/ cm - double precision stochforcvec(MAXRES6) - common /stochcalc/ stochforcvec - integer itime - logical scale - double precision HNose1,HNose,HNose_nh,H,vtnp(maxres6) - double precision vtnp_(maxres6),vtnp_a(maxres6) -c - scale=.true. - icount_scale=0 - if (lang.eq.1) then - call sddir_precalc - else if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 - call stochastic_force(stochforcvec) -#else - write (iout,*) - & "LANG=2 or 3 NOT SUPPORTED. Recompile without -DLANG0" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop -#endif - endif - itime_scal=0 - do while (scale) - icount_scale=icount_scale+1 - if (icount_scale.gt.maxcount_scale) then - write (iout,*) - & "ERROR: too many attempts at scaling down the time step. ", - & "amax=",amax,"epdrift=",epdrift, - & "damax=",damax,"edriftmax=",edriftmax, - & "d_time=",d_time - call flush(iout) -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,IERRCODE) -#endif - stop - endif -c First step of the velocity Verlet algorithm - if (lang.eq.2) then -#ifndef LANG0 - call sd_verlet1 -#endif - else if (lang.eq.3) then -#ifndef LANG0 - call sd_verlet1_ciccotti -#endif - else if (lang.eq.1) then - call sddir_verlet1 - else if (tnp1) then - call tnp1_step1 - else if (tnp) then - call tnp_step1 - else - if (tnh) then - call nhcint(EK,scale_nh,wdti,wdti2,wdti4,wdti8) - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t_old(j,i)*scale_nh - enddo - enddo - endif - call verlet1 - endif -c Build the chain from the newly calculated coordinates - call chainbuild_cart - if (rattle) call rattle1 - if (ntwe.ne.0) then - if (large.and. mod(itime,ntwe).eq.0) then - write (iout,*) "Cartesian and internal coordinates: step 1" - call cartprint - call intout - write (iout,*) "dC" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(dc(j,i),j=1,3), - & (dc(j,i+nres),j=1,3) - enddo - write (iout,*) "Accelerations" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - write (iout,*) "Velocities, step 1" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - endif -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif -c Calculate energy and forces - call zerograd - call etotal(potEcomp) -#ifdef TIMING_ENE -#ifdef MPI - t_etotal=t_etotal+MPI_Wtime()-tt0 -#else - t_etotal=t_etotal+tcpu()-tt0 -#endif -#endif - E_old=potE - potE=potEcomp(0)-potEcomp(20) - call cartgrad -c Get the new accelerations - call lagrangian -#ifdef MPI - t_enegrad=t_enegrad+MPI_Wtime()-tt0 -#else - t_enegrad=t_enegrad+tcpu()-tt0 -#endif -c Determine maximum acceleration and scale down the timestep if needed - call max_accel - amax=amax/(itime_scal+1)**2 - call predict_edrift(epdrift) - if (amax/(itime_scal+1).gt.damax .or. epdrift.gt.edriftmax) then -c Maximum acceleration or maximum predicted energy drift exceeded, rescale the time step - scale=.true. - ifac_time=dmax1(dlog(amax/damax),dlog(epdrift/edriftmax)) - & /dlog(2.0d0)+1 - itime_scal=itime_scal+ifac_time -c fac_time=dmin1(damax/amax,0.5d0) - fac_time=0.5d0**ifac_time - d_time=d_time*fac_time - if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 -c write (iout,*) "Calling sd_verlet_setup: 1" -c Rescale the stochastic forces and recalculate or restore -c the matrices of tinker integrator - if (itime_scal.gt.maxflag_stoch) then - if (large) write (iout,'(a,i5,a)') - & "Calculate matrices for stochastic step;", - & " itime_scal ",itime_scal - if (lang.eq.2) then - call sd_verlet_p_setup - else - call sd_verlet_ciccotti_setup - endif - write (iout,'(2a,i3,a,i3,1h.)') - & "Warning: cannot store matrices for stochastic", - & " integration because the index",itime_scal, - & " is greater than",maxflag_stoch - write (iout,'(2a)')"Increase MAXFLAG_STOCH or use direct", - & " integration Langevin algorithm for better efficiency." - else if (flag_stoch(itime_scal)) then - if (large) write (iout,'(a,i5,a,l1)') - & "Restore matrices for stochastic step; itime_scal ", - & itime_scal," flag ",flag_stoch(itime_scal) - do i=1,dimen3 - do j=1,dimen3 - pfric_mat(i,j)=pfric0_mat(i,j,itime_scal) - afric_mat(i,j)=afric0_mat(i,j,itime_scal) - vfric_mat(i,j)=vfric0_mat(i,j,itime_scal) - prand_mat(i,j)=prand0_mat(i,j,itime_scal) - vrand_mat1(i,j)=vrand0_mat1(i,j,itime_scal) - vrand_mat2(i,j)=vrand0_mat2(i,j,itime_scal) - enddo - enddo - else - if (large) write (iout,'(2a,i5,a,l1)') - & "Calculate & store matrices for stochastic step;", - & " itime_scal ",itime_scal," flag ",flag_stoch(itime_scal) - if (lang.eq.2) then - call sd_verlet_p_setup - else - call sd_verlet_ciccotti_setup - endif - flag_stoch(ifac_time)=.true. - do i=1,dimen3 - do j=1,dimen3 - pfric0_mat(i,j,itime_scal)=pfric_mat(i,j) - afric0_mat(i,j,itime_scal)=afric_mat(i,j) - vfric0_mat(i,j,itime_scal)=vfric_mat(i,j) - prand0_mat(i,j,itime_scal)=prand_mat(i,j) - vrand0_mat1(i,j,itime_scal)=vrand_mat1(i,j) - vrand0_mat2(i,j,itime_scal)=vrand_mat2(i,j) - enddo - enddo - endif - fac_time=1.0d0/dsqrt(fac_time) - do i=1,dimen3 - stochforcvec(i)=fac_time*stochforcvec(i) - enddo -#endif - else if (lang.eq.1) then -c Rescale the accelerations due to stochastic forces - fac_time=1.0d0/dsqrt(fac_time) - do i=1,dimen3 - d_as_work(i)=d_as_work(i)*fac_time - enddo - endif - if (large) write (iout,'(a,i10,a,f8.6,a,i3,a,i3)') - & "itime",itime," Timestep scaled down to ", - & d_time," ifac_time",ifac_time," itime_scal",itime_scal - else -c Second step of the velocity Verlet algorithm - if (lang.eq.2) then -#ifndef LANG0 - call sd_verlet2 -#endif - else if (lang.eq.3) then -#ifndef LANG0 - call sd_verlet2_ciccotti -#endif - else if (lang.eq.1) then - call sddir_verlet2 - else if (tnp1) then - call tnp1_step2 - else if (tnp) then - call tnp_step2 - else - call verlet2 - if (tnh) then - call kinetic(EK) - call nhcint(EK,scale_nh,wdti,wdti2,wdti4,wdti8) - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t(j,i)*scale_nh - enddo - enddo - endif - endif - if (rattle) call rattle2 - totT=totT+d_time - if (d_time.ne.d_time0) then - d_time=d_time0 -#ifndef LANG0 - if (lang.eq.2 .or. lang.eq.3) then - if (large) write (iout,'(a)') - & "Restore original matrices for stochastic step" -c write (iout,*) "Calling sd_verlet_setup: 2" -c Restore the matrices of tinker integrator if the time step has been restored - do i=1,dimen3 - do j=1,dimen3 - pfric_mat(i,j)=pfric0_mat(i,j,0) - afric_mat(i,j)=afric0_mat(i,j,0) - vfric_mat(i,j)=vfric0_mat(i,j,0) - prand_mat(i,j)=prand0_mat(i,j,0) - vrand_mat1(i,j)=vrand0_mat1(i,j,0) - vrand_mat2(i,j)=vrand0_mat2(i,j,0) - enddo - enddo - endif -#endif - endif - scale=.false. - endif - enddo -c Calculate the kinetic and the total energy and the kinetic temperature - if (tnp .or. tnp1) then - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t(j,i) - d_t(j,i)=d_t(j,i)/s_np - enddo - enddo - endif - call kinetic(EK) - totE=EK+potE -c diagnostics -c call kinetic1(EK1) -c write (iout,*) "step",itime," EK",EK," EK1",EK1 -c end diagnostics -c Couple the system to Berendsen bath if needed - if (tbf .and. lang.eq.0) then - call verlet_bath - endif - kinetic_T=2.0d0/(dimen3*Rb)*EK -c Backup the coordinates, velocities, and accelerations - do i=0,2*nres - do j=1,3 - dc_old(j,i)=dc(j,i) - if(.not.(tnp .or. tnp1)) d_t_old(j,i)=d_t(j,i) - d_a_old(j,i)=d_a(j,i) - enddo - enddo - if (ntwe.ne.0) then - if (mod(itime,ntwe).eq.0) then - - if(tnp .or. tnp1) then - HNose1=Hnose(EK,s_np,potE,pi_np,Q_np,t_bath,dimen3) - H=(HNose1-H0)*s_np -cd write (iout,'(a,10f)') "hhh",EK,s_np,potE,pi_np,H0 -cd & ,EK+potE+pi_np**2/(2*Q_np)+dimen3*0.001986d0*t_bath*log(s_np) -cd write (iout,*) "HHH H=",H,abs(HNose1-H0)/H0 - hhh=h - endif - - if(tnh) then - HNose1=Hnose_nh(EK,potE) - H=HNose1-H0 - hhh=h -cd write (iout,*) "HHH H=",H,abs(HNose1-H0)/H0 - endif - - if (large) then - itnp=0 - do j=1,3 - itnp=itnp+1 - vtnp(itnp)=d_t(j,0) - enddo - do i=nnt,nct-1 - do j=1,3 - itnp=itnp+1 - vtnp(itnp)=d_t(j,i) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - itnp=itnp+1 - vtnp(itnp)=d_t(j,inres) - enddo - endif - enddo - -c Transform velocities from UNRES coordinate space to cartesian and Gvec -c eigenvector space - - do i=1,dimen3 - vtnp_(i)=0.0d0 - vtnp_a(i)=0.0d0 - do j=1,dimen3 - vtnp_(i)=vtnp_(i)+Gvec(j,i)*vtnp(j) - vtnp_a(i)=vtnp_a(i)+A(i,j)*vtnp(j) - enddo - vtnp_(i)=vtnp_(i)*dsqrt(geigen(i)) - enddo - - do i=1,dimen3 - write (iout,'("WWW",i3,3f10.5)') i,vtnp(i),vtnp_(i),vtnp_a(i) - enddo - - write (iout,*) "Velocities, step 2" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - endif - endif - return - end -c------------------------------------------------------------------------------- - subroutine RESPA_step(itime) -c------------------------------------------------------------------------------- -c Perform a single RESPA step. -c------------------------------------------------------------------------------- - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer IERROR,ERRCODE -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision energia_short(0:n_ene), - & energia_long(0:n_ene) - double precision cm(3),L(3),vcm(3),incr(3) - double precision dc_old0(3,0:maxres2),d_t_old0(3,0:maxres2), - & d_a_old0(3,0:maxres2) - integer ilen,count,rstcount - external ilen - character*50 tytul - integer maxcount_scale /10/ - common /gucio/ cm,energia_short - double precision stochforcvec(MAXRES6) - common /stochcalc/ stochforcvec - integer itime - logical scale - double precision vtnp(maxres6), vtnp_(maxres6), vtnp_a(maxres6) - common /cipiszcze/ itt - itt=itime - if (ntwe.ne.0) then - if (large.and. mod(itime,ntwe).eq.0) then - write (iout,*) "***************** RESPA itime",itime - write (iout,*) "Cartesian and internal coordinates: step 0" -c call cartprint - call pdbout(0.0d0,"cipiszcze",iout) - call intout - write (iout,*) "Accelerations from long-range forces" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - write (iout,*) "Velocities, step 0" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - endif -c -c Perform the initial RESPA step (increment velocities) -c write (iout,*) "*********************** RESPA ini" - if (tnp1) then - call tnp_respa_step1 - else if (tnp) then - call tnp_respa_step1 - else - if (tnh.and..not.xiresp) then - call nhcint(EK,scale_nh,wdti,wdti2,wdti4,wdti8) - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t(j,i)*scale_nh - enddo - enddo - endif - call RESPA_vel - endif - -cd if(tnp .or. tnp1) then -cd write (iout,'(a,3f)') "EE1 NP S, pi",totT, s_np, pi_np -cd endif - - if (ntwe.ne.0) then - if (mod(itime,ntwe).eq.0 .and. large) then - write (iout,*) "Velocities, end" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - endif -c Compute the short-range forces -#ifdef MPI - tt0 =MPI_Wtime() -#else - tt0 = tcpu() -#endif -C 7/2/2009 commented out -c call zerograd -c call etotal_short(energia_short) - if (tnp.or.tnp1) potE=energia_short(0) -c call cartgrad -c call lagrangian -C 7/2/2009 Copy accelerations due to short-lange forces from previous MD step - do i=0,2*nres - do j=1,3 - d_a(j,i)=d_a_short(j,i) - enddo - enddo - if (ntwe.ne.0) then - if (large.and. mod(itime,ntwe).eq.0) then - write (iout,*) "energia_short",energia_short(0) - write (iout,*) "Accelerations from short-range forces" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - endif - endif -#ifdef MPI - t_enegrad=t_enegrad+MPI_Wtime()-tt0 -#else - t_enegrad=t_enegrad+tcpu()-tt0 -#endif - do i=0,2*nres - do j=1,3 - dc_old(j,i)=dc(j,i) - if(.not.(tnp .or. tnp1)) d_t_old(j,i)=d_t(j,i) - d_a_old(j,i)=d_a(j,i) - enddo - enddo -c 6/30/08 A-MTS: attempt at increasing the split number - do i=0,2*nres - do j=1,3 - dc_old0(j,i)=dc_old(j,i) - d_t_old0(j,i)=d_t_old(j,i) - d_a_old0(j,i)=d_a_old(j,i) - enddo - enddo - if (ntime_split.gt.ntime_split0) ntime_split=ntime_split/2 - if (ntime_split.lt.ntime_split0) ntime_split=ntime_split0 -c - scale=.true. - d_time0=d_time - do while (scale) - - scale=.false. -c write (iout,*) "itime",itime," ntime_split",ntime_split -c Split the time step - d_time=d_time0/ntime_split -c Perform the short-range RESPA steps (velocity Verlet increments of -c positions and velocities using short-range forces) -c write (iout,*) "*********************** RESPA split" - do itsplit=1,ntime_split - if (lang.eq.1) then - call sddir_precalc - else if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 - call stochastic_force(stochforcvec) -#else - write (iout,*) - & "LANG=2 or 3 NOT SUPPORTED. Recompile without -DLANG0" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop -#endif - endif -c First step of the velocity Verlet algorithm - if (lang.eq.2) then -#ifndef LANG0 - call sd_verlet1 -#endif - else if (lang.eq.3) then -#ifndef LANG0 - call sd_verlet1_ciccotti -#endif - else if (lang.eq.1) then - call sddir_verlet1 - else if (tnp1) then - call tnp1_respa_i_step1 - else if (tnp) then - call tnp_respa_i_step1 - else - if (tnh.and.xiresp) then - call kinetic(EK) - call nhcint(EK,scale_nh,wdtii,wdtii2,wdtii4,wdtii8) - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t_old(j,i)*scale_nh - enddo - enddo -cd write(iout,*) "SSS1",itsplit,EK,scale_nh - endif - call verlet1 - endif -c Build the chain from the newly calculated coordinates - call chainbuild_cart - if (rattle) call rattle1 - if (ntwe.ne.0) then - if (large.and. mod(itime,ntwe).eq.0) then - write (iout,*) "***** ITSPLIT",itsplit - write (iout,*) "Cartesian and internal coordinates: step 1" - call pdbout(0.0d0,"cipiszcze",iout) -c call cartprint - call intout - write (iout,*) "Velocities, step 1" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - endif -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif -c Calculate energy and forces - call zerograd - call etotal_short(energia_short) - E_old=potE - potE=energia_short(0) -#ifdef TIMING_ENE -#ifdef MPI - t_eshort=t_eshort+MPI_Wtime()-tt0 -#else - t_eshort=t_eshort+tcpu()-tt0 -#endif -#endif - call cartgrad -c Get the new accelerations - call lagrangian -C 7/2/2009 Copy accelerations due to short-lange forces to an auxiliary array - do i=0,2*nres - do j=1,3 - d_a_short(j,i)=d_a(j,i) - enddo - enddo - if (ntwe.ne.0) then - if (large.and. mod(itime,ntwe).eq.0) then - write (iout,*)"energia_short",energia_short(0) - write (iout,*) "Accelerations from short-range forces" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - endif - endif -c 6/30/08 A-MTS -c Determine maximum acceleration and scale down the timestep if needed - call max_accel - amax=amax/ntime_split**2 - call predict_edrift(epdrift) - if (ntwe.gt.0 .and. large .and. mod(itime,ntwe).eq.0) - & write (iout,*) "amax",amax," damax",damax, - & " epdrift",epdrift," epdriftmax",epdriftmax -c Exit loop and try with increased split number if the change of -c acceleration is too big - if (amax.gt.damax .or. epdrift.gt.edriftmax) then - if (ntime_split.lt.maxtime_split) then - scale=.true. - ntime_split=ntime_split*2 - do i=0,2*nres - do j=1,3 - dc_old(j,i)=dc_old0(j,i) - d_t_old(j,i)=d_t_old0(j,i) - d_a_old(j,i)=d_a_old0(j,i) - enddo - enddo - write (iout,*) "acceleration/energy drift too large",amax, - & epdrift," split increased to ",ntime_split," itime",itime, - & " itsplit",itsplit - exit - else - write (iout,*) - & "Uh-hu. Bumpy landscape. Maximum splitting number", - & maxtime_split, - & " already reached!!! Trying to carry on!" - endif - endif -#ifdef MPI - t_enegrad=t_enegrad+MPI_Wtime()-tt0 -#else - t_enegrad=t_enegrad+tcpu()-tt0 -#endif -c Second step of the velocity Verlet algorithm - if (lang.eq.2) then -#ifndef LANG0 - call sd_verlet2 -#endif - else if (lang.eq.3) then -#ifndef LANG0 - call sd_verlet2_ciccotti -#endif - else if (lang.eq.1) then - call sddir_verlet2 - else if (tnp1) then - call tnp1_respa_i_step2 - else if (tnp) then - call tnp_respa_i_step2 - else - call verlet2 - if (tnh.and.xiresp) then - call kinetic(EK) - call nhcint(EK,scale_nh,wdtii,wdtii2,wdtii4,wdtii8) - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t(j,i)*scale_nh - enddo - enddo -cd write(iout,*) "SSS2",itsplit,EK,scale_nh - endif - endif - if (rattle) call rattle2 -c Backup the coordinates, velocities, and accelerations - if (tnp .or. tnp1) then - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t(j,i) - if (tnp) d_t(j,i)=d_t(j,i)/s_np - if (tnp1) d_t(j,i)=d_t(j,i)/s_np - enddo - enddo - endif - - do i=0,2*nres - do j=1,3 - dc_old(j,i)=dc(j,i) - if(.not.(tnp .or. tnp1)) d_t_old(j,i)=d_t(j,i) - d_a_old(j,i)=d_a(j,i) - enddo - enddo - enddo - - enddo ! while scale - -c Restore the time step - d_time=d_time0 -c Compute long-range forces -#ifdef MPI - tt0 =MPI_Wtime() -#else - tt0 = tcpu() -#endif - call zerograd - call etotal_long(energia_long) - E_long=energia_long(0) - potE=energia_short(0)+energia_long(0) -#ifdef TIMING_ENE -#ifdef MPI - t_elong=t_elong+MPI_Wtime()-tt0 -#else - t_elong=t_elong+tcpu()-tt0 -#endif -#endif - call cartgrad - call lagrangian -#ifdef MPI - t_enegrad=t_enegrad+MPI_Wtime()-tt0 -#else - t_enegrad=t_enegrad+tcpu()-tt0 -#endif -c Compute accelerations from long-range forces - if (ntwe.ne.0) then - if (large.and. mod(itime,ntwe).eq.0) then - write (iout,*) "energia_long",energia_long(0) - write (iout,*) "Cartesian and internal coordinates: step 2" -c call cartprint - call pdbout(0.0d0,"cipiszcze",iout) - call intout - write (iout,*) "Accelerations from long-range forces" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - write (iout,*) "Velocities, step 2" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - endif -c Compute the final RESPA step (increment velocities) -c write (iout,*) "*********************** RESPA fin" - if (tnp1) then - call tnp_respa_step2 - else if (tnp) then - call tnp_respa_step2 - else - call RESPA_vel - if (tnh.and..not.xiresp) then - call kinetic(EK) - call nhcint(EK,scale_nh,wdti,wdti2,wdti4,wdti8) - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t(j,i)*scale_nh - enddo - enddo - endif - endif - - if (tnp .or. tnp1) then - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t_old(j,i)/s_np - enddo - enddo - endif - -c Compute the complete potential energy - do i=0,n_ene - potEcomp(i)=energia_short(i)+energia_long(i) - enddo - potE=potEcomp(0)-potEcomp(20) -c potE=energia_short(0)+energia_long(0) - totT=totT+d_time -c Calculate the kinetic and the total energy and the kinetic temperature - call kinetic(EK) - totE=EK+potE -c Couple the system to Berendsen bath if needed - if (tbf .and. lang.eq.0) then - call verlet_bath - endif - kinetic_T=2.0d0/(dimen3*Rb)*EK -c Backup the coordinates, velocities, and accelerations - if (ntwe.ne.0) then - if (mod(itime,ntwe).eq.0 .and. large) then - write (iout,*) "Velocities, end" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - endif - - if (mod(itime,ntwe).eq.0) then - - if(tnp .or. tnp1) then -#ifndef G77 - write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit, - & E_long,energia_short(0) -#else - write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit, - & E_long,energia_short(0) -#endif - HNose1=Hnose(EK,s_np,potE,pi_np,Q_np,t_bath,dimen3) - H=(HNose1-H0)*s_np -cd write (iout,'(a,10f)') "hhh",EK,s_np,potE,pi_np,H0 -cd & ,EK+potE+pi_np**2/(2*Q_np)+dimen3*0.001986d0*t_bath*log(s_np) -cd write (iout,*) "HHH H=",H,abs(HNose1-H0)/H0 - hhh=h -cd write (iout,'(a,3f)') "EE2 NP S, pi",totT, s_np, pi_np - endif - - if(tnh) then - HNose1=Hnose_nh(EK,potE) - H=HNose1-H0 -cd write (iout,*) "HHH H=",H,abs(HNose1-H0)/H0 - hhh=h - endif - - - if (large) then - itnp=0 - do j=1,3 - itnp=itnp+1 - vtnp(itnp)=d_t(j,0) - enddo - do i=nnt,nct-1 - do j=1,3 - itnp=itnp+1 - vtnp(itnp)=d_t(j,i) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - itnp=itnp+1 - vtnp(itnp)=d_t(j,inres) - enddo - endif - enddo - -c Transform velocities from UNRES coordinate space to cartesian and Gvec -c eigenvector space - - do i=1,dimen3 - vtnp_(i)=0.0d0 - vtnp_a(i)=0.0d0 - do j=1,dimen3 - vtnp_(i)=vtnp_(i)+Gvec(j,i)*vtnp(j) - vtnp_a(i)=vtnp_a(i)+A(i,j)*vtnp(j) - enddo - vtnp_(i)=vtnp_(i)*dsqrt(geigen(i)) - enddo - - do i=1,dimen3 - write (iout,'("WWW",i3,3f10.5)') i,vtnp(i),vtnp_(i),vtnp_a(i) - enddo - - endif - endif - endif - - - return - end -c--------------------------------------------------------------------- - subroutine RESPA_vel -c First and last RESPA step (incrementing velocities using long-range -c forces). - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - do j=1,3 - d_t(j,0)=d_t(j,0)+0.5d0*d_a(j,0)*d_time - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t(j,i)+0.5d0*d_a(j,i)*d_time - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time - enddo - endif - enddo - return - end -c----------------------------------------------------------------- - subroutine verlet1 -c Applying velocity Verlet algorithm - step 1 to coordinates - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision adt,adt2 - -#ifdef DEBUG - write (iout,*) "VELVERLET1 START: DC" - do i=0,nres - write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3), - & (dc(j,i+nres),j=1,3) - enddo -#endif - do j=1,3 - adt=d_a_old(j,0)*d_time - adt2=0.5d0*adt - dc(j,0)=dc_old(j,0)+(d_t_old(j,0)+adt2)*d_time - d_t_new(j,0)=d_t_old(j,0)+adt2 - d_t(j,0)=d_t_old(j,0)+adt - enddo - do i=nnt,nct-1 - do j=1,3 - adt=d_a_old(j,i)*d_time - adt2=0.5d0*adt - dc(j,i)=dc_old(j,i)+(d_t_old(j,i)+adt2)*d_time - d_t_new(j,i)=d_t_old(j,i)+adt2 - d_t(j,i)=d_t_old(j,i)+adt - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - adt=d_a_old(j,inres)*d_time - adt2=0.5d0*adt - dc(j,inres)=dc_old(j,inres)+(d_t_old(j,inres)+adt2)*d_time - d_t_new(j,inres)=d_t_old(j,inres)+adt2 - d_t(j,inres)=d_t_old(j,inres)+adt - enddo - endif - enddo -#ifdef DEBUG - write (iout,*) "VELVERLET1 END: DC" - do i=0,nres - write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3), - & (dc(j,i+nres),j=1,3) - enddo -#endif - return - end -c--------------------------------------------------------------------- - subroutine verlet2 -c Step 2 of the velocity Verlet algorithm: update velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - do j=1,3 - d_t(j,0)=d_t_new(j,0)+0.5d0*d_a(j,0)*d_time - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+0.5d0*d_a(j,i)*d_time - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time - enddo - endif - enddo - return - end -c----------------------------------------------------------------- - subroutine sddir_precalc -c Applying velocity Verlet algorithm - step 1 to coordinates - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision stochforcvec(MAXRES6) - common /stochcalc/ stochforcvec -c -c Compute friction and stochastic forces -c -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif - call friction_force -#ifdef MPI - time_fric=time_fric+MPI_Wtime()-time00 - time00=MPI_Wtime() -#else - time_fric=time_fric+tcpu()-time00 - time00=tcpu() -#endif - call stochastic_force(stochforcvec) -#ifdef MPI - time_stoch=time_stoch+MPI_Wtime()-time00 -#else - time_stoch=time_stoch+tcpu()-time00 -#endif -c -c Compute the acceleration due to friction forces (d_af_work) and stochastic -c forces (d_as_work) -c - call ginv_mult(fric_work, d_af_work) - call ginv_mult(stochforcvec, d_as_work) - return - end -c--------------------------------------------------------------------- - subroutine sddir_verlet1 -c Applying velocity Verlet algorithm - step 1 to velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' -c Revised 3/31/05 AL: correlation between random contributions to -c position and velocity increments included. - double precision sqrt13 /0.57735026918962576451d0/ ! 1/sqrt(3) - double precision adt,adt2 -c -c Add the contribution from BOTH friction and stochastic force to the -c coordinates, but ONLY the contribution from the friction forces to velocities -c - do j=1,3 - adt=(d_a_old(j,0)+d_af_work(j))*d_time - adt2=0.5d0*adt+sqrt13*d_as_work(j)*d_time - dc(j,0)=dc_old(j,0)+(d_t_old(j,0)+adt2)*d_time - d_t_new(j,0)=d_t_old(j,0)+0.5d0*adt - d_t(j,0)=d_t_old(j,0)+adt - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - adt=(d_a_old(j,i)+d_af_work(ind+j))*d_time - adt2=0.5d0*adt+sqrt13*d_as_work(ind+j)*d_time - dc(j,i)=dc_old(j,i)+(d_t_old(j,i)+adt2)*d_time - d_t_new(j,i)=d_t_old(j,i)+0.5d0*adt - d_t(j,i)=d_t_old(j,i)+adt - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time - adt2=0.5d0*adt+sqrt13*d_as_work(ind+j)*d_time - dc(j,inres)=dc_old(j,inres)+(d_t_old(j,inres)+adt2)*d_time - d_t_new(j,inres)=d_t_old(j,inres)+0.5d0*adt - d_t(j,inres)=d_t_old(j,inres)+adt - enddo - ind=ind+3 - endif - enddo - return - end -c--------------------------------------------------------------------- - subroutine sddir_verlet2 -c Calculating the adjusted velocities for accelerations - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision stochforcvec(MAXRES6),d_as_work1(MAXRES6) - double precision cos60 /0.5d0/, sin60 /0.86602540378443864676d0/ -c Revised 3/31/05 AL: correlation between random contributions to -c position and velocity increments included. -c The correlation coefficients are calculated at low-friction limit. -c Also, friction forces are now not calculated with new velocities. - -c call friction_force - call stochastic_force(stochforcvec) -c -c Compute the acceleration due to friction forces (d_af_work) and stochastic -c forces (d_as_work) -c - call ginv_mult(stochforcvec, d_as_work1) - -c -c Update velocities -c - do j=1,3 - d_t(j,0)=d_t_new(j,0)+(0.5d0*(d_a(j,0)+d_af_work(j)) - & +sin60*d_as_work(j)+cos60*d_as_work1(j))*d_time - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+(0.5d0*(d_a(j,i)+d_af_work(ind+j)) - & +sin60*d_as_work(ind+j)+cos60*d_as_work1(ind+j))*d_time - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres) - & +d_af_work(ind+j))+sin60*d_as_work(ind+j) - & +cos60*d_as_work1(ind+j))*d_time - enddo - ind=ind+3 - endif - enddo - return - end -c--------------------------------------------------------------------- - subroutine max_accel -c -c Find the maximum difference in the accelerations of the the sites -c at the beginning and the end of the time step. -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - double precision aux(3),accel(3),accel_old(3),dacc - do j=1,3 -c aux(j)=d_a(j,0)-d_a_old(j,0) - accel_old(j)=d_a_old(j,0) - accel(j)=d_a(j,0) - enddo - amax=0.0d0 - do i=nnt,nct -c Backbone - if (i.lt.nct) then -c 7/3/08 changed to asymmetric difference - do j=1,3 -c accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i)) - accel_old(j)=accel_old(j)+0.5d0*d_a_old(j,i) - accel(j)=accel(j)+0.5d0*d_a(j,i) -c if (dabs(accel(j)).gt.amax) amax=dabs(accel(j)) - if (dabs(accel(j)).gt.dabs(accel_old(j))) then - dacc=dabs(accel(j)-accel_old(j)) - if (dacc.gt.amax) amax=dacc - endif - enddo - endif - enddo -c Side chains - do j=1,3 -c accel(j)=aux(j) - accel_old(j)=d_a_old(j,0) - accel(j)=d_a(j,0) - enddo - if (nnt.eq.2) then - do j=1,3 - accel_old(j)=accel_old(j)+d_a_old(j,1) - accel(j)=accel(j)+d_a(j,1) - enddo - endif - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 -c accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres) - accel_old(j)=accel_old(j)+d_a_old(j,i+nres) - accel(j)=accel(j)+d_a(j,i+nres) - enddo - endif - do j=1,3 -c if (dabs(accel(j)).gt.amax) amax=dabs(accel(j)) - if (dabs(accel(j)).gt.dabs(accel_old(j))) then - dacc=dabs(accel(j)-accel_old(j)) - if (dacc.gt.amax) amax=dacc - endif - enddo - do j=1,3 - accel_old(j)=accel_old(j)+d_a_old(j,i) - accel(j)=accel(j)+d_a(j,i) -c aux(j)=aux(j)+d_a(j,i)-d_a_old(j,i) - enddo - enddo - return - end -c--------------------------------------------------------------------- - subroutine predict_edrift(epdrift) -c -c Predict the drift of the potential energy -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.MUCA' - double precision epdrift,epdriftij -c Drift of the potential energy - epdrift=0.0d0 - do i=nnt,nct -c Backbone - if (i.lt.nct) then - do j=1,3 - epdriftij=dabs((d_a(j,i)-d_a_old(j,i))*gcart(j,i)) - if (lmuca) epdriftij=epdriftij*factor -c write (iout,*) "back",i,j,epdriftij - if (epdriftij.gt.epdrift) epdrift=epdriftij - enddo - endif -c Side chains - if (itype(i).ne.10) then - do j=1,3 - epdriftij= - & dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i)) - if (lmuca) epdriftij=epdriftij*factor -c write (iout,*) "side",i,j,epdriftij - if (epdriftij.gt.epdrift) epdrift=epdriftij - enddo - endif - enddo - epdrift=0.5d0*epdrift*d_time*d_time -c write (iout,*) "epdrift",epdrift - return - end -c----------------------------------------------------------------------- - subroutine verlet_bath -c -c Coupling to the thermostat by using the Berendsen algorithm -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision T_half,fact -c - T_half=2.0d0/(dimen3*Rb)*EK - fact=dsqrt(1.0d0+(d_time/tau_bath)*(t_bath/T_half-1.0d0)) -c write(iout,*) "T_half", T_half -c write(iout,*) "EK", EK -c write(iout,*) "fact", fact - do j=1,3 - d_t(j,0)=fact*d_t(j,0) - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=fact*d_t(j,i) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=fact*d_t(j,inres) - enddo - endif - enddo - return - end -c--------------------------------------------------------- - subroutine init_MD -c Set up the initial conditions of a MD simulation - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MP - include 'mpif.h' - character*16 form - integer IERROR,ERRCODE -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.REMD' - real*8 energia_long(0:n_ene), - & energia_short(0:n_ene),vcm(3),incr(3),E_short - double precision cm(3),L(3),xv,sigv,lowb,highb - double precision varia(maxvar) - character*256 qstr - integer ilen - external ilen - character*50 tytul - logical file_exist - common /gucio/ cm - d_time0=d_time -c write(iout,*) "d_time", d_time -c Compute the standard deviations of stochastic forces for Langevin dynamics -c if the friction coefficients do not depend on surface area - if (lang.gt.0 .and. .not.surfarea) then - do i=nnt,nct-1 - stdforcp(i)=stdfp*dsqrt(gamp) - enddo - do i=nnt,nct - stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i))) - enddo - endif -c Open the pdb file for snapshotshots -#ifdef MPI - if(mdpdb) then - if (ilen(tmpdir).gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"// - & liczba(:ilen(liczba))//".pdb") - open(ipdb, - & file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba)) - & //".pdb") - else -#ifdef NOXDR - if (ilen(tmpdir).gt.0 .and. (me.eq.king .or. .not.traj1file)) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"// - & liczba(:ilen(liczba))//".x") - cartname=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba)) - & //".x" -#else - if (ilen(tmpdir).gt.0 .and. (me.eq.king .or. .not.traj1file)) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"// - & liczba(:ilen(liczba))//".cx") - cartname=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba)) - & //".cx" -#endif - endif -#else - if(mdpdb) then - if (ilen(tmpdir).gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD.pdb") - open(ipdb,file=prefix(:ilen(prefix))//"_MD.pdb") - else - if (ilen(tmpdir).gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD.cx") - cartname=prefix(:ilen(prefix))//"_MD.cx" - endif -#endif - if (usampl) then - write (qstr,'(256(1h ))') - ipos=1 - do i=1,nfrag - iq = qinfrag(i,iset)*10 - iw = wfrag(i,iset)/100 - if (iw.gt.0) then - if(me.eq.king.or..not.out1file) - & write (iout,*) "Frag",qinfrag(i,iset),wfrag(i,iset),iq,iw - write (qstr(ipos:ipos+6),'(2h_f,i1,1h_,i1,1h_,i1)') i,iq,iw - ipos=ipos+7 - endif - enddo - do i=1,npair - iq = qinpair(i,iset)*10 - iw = wpair(i,iset)/100 - if (iw.gt.0) then - if(me.eq.king.or..not.out1file) - & write (iout,*) "Pair",i,qinpair(i,iset),wpair(i,iset),iq,iw - write (qstr(ipos:ipos+6),'(2h_p,i1,1h_,i1,1h_,i1)') i,iq,iw - ipos=ipos+7 - endif - enddo -c pdbname=pdbname(:ilen(pdbname)-4)//qstr(:ipos-1)//'.pdb' -#ifdef NOXDR -c cartname=cartname(:ilen(cartname)-2)//qstr(:ipos-1)//'.x' -#else -c cartname=cartname(:ilen(cartname)-3)//qstr(:ipos-1)//'.cx' -#endif -c statname=statname(:ilen(statname)-5)//qstr(:ipos-1)//'.stat' - endif - icg=1 - if (rest) then - if (restart1file) then - if (me.eq.king) - & inquire(file=mremd_rst_name,exist=file_exist) - write (*,*) me," Before broadcast: file_exist",file_exist -#ifdef MPI - call MPI_Bcast(file_exist,1,MPI_LOGICAL,king,CG_COMM, - & IERR) - write (*,*) me," After broadcast: file_exist",file_exist -#endif -c inquire(file=mremd_rst_name,exist=file_exist) - if(me.eq.king.or..not.out1file) - & write(iout,*) "Initial state read by master and distributed" - else - if (ilen(tmpdir).gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_' - & //liczba(:ilen(liczba))//'.rst') - inquire(file=rest2name,exist=file_exist) - endif - if(file_exist) then - if(.not.restart1file) then - if(me.eq.king.or..not.out1file) - & write(iout,*) "Initial state will be read from file ", - & rest2name(:ilen(rest2name)) - call readrst - endif - call rescale_weights(t_bath) - else - if(me.eq.king.or..not.out1file)then - if (restart1file) then - write(iout,*) "File ",mremd_rst_name(:ilen(mremd_rst_name)), - & " does not exist" - else - write(iout,*) "File ",rest2name(:ilen(rest2name)), - & " does not exist" - endif - write(iout,*) "Initial velocities randomly generated" - endif - call random_vel - totT=0.0d0 - endif - else -c Generate initial velocities - if(me.eq.king.or..not.out1file) - & write(iout,*) "Initial velocities randomly generated" - call random_vel - totT=0.0d0 - endif -c rest2name = prefix(:ilen(prefix))//'.rst' - if(me.eq.king.or..not.out1file)then - write (iout,*) "Initial velocities" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - call flush(iout) -c Zeroing the total angular momentum of the system - write(iout,*) "Calling the zero-angular - & momentum subroutine" - endif - call inertia_tensor -c Getting the potential energy and forces and velocities and accelerations - call vcm_vel(vcm) -c write (iout,*) "velocity of the center of the mass:" -c write (iout,*) (vcm(j),j=1,3) - do j=1,3 - d_t(j,0)=d_t(j,0)-vcm(j) - enddo -c Removing the velocity of the center of mass - call vcm_vel(vcm) - if(me.eq.king.or..not.out1file)then - write (iout,*) "vcm right after adjustment:" - write (iout,*) (vcm(j),j=1,3) - call flush(iout) - endif - if (.not.rest) then - call chainbuild - if(iranconf.ne.0) then - if (overlapsc) then - print *, 'Calling OVERLAP_SC' - call overlap_sc(fail) - endif - - if (searchsc) then - call sc_move(2,nres-1,10,1d10,nft_sc,etot) - print *,'SC_move',nft_sc,etot - if(me.eq.king.or..not.out1file) - & write(iout,*) 'SC_move',nft_sc,etot - endif - - if(dccart)then - print *, 'Calling MINIM_DC' - call minim_dc(etot,iretcode,nfun) - else - call geom_to_var(nvar,varia) - print *,'Calling MINIMIZE.' - call minimize(etot,varia,iretcode,nfun) - call var_to_geom(nvar,varia) - endif - if(me.eq.king.or..not.out1file) - & write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun - endif - endif - call chainbuild_cart - call kinetic(EK) - if (tbf) then - call verlet_bath - endif - kinetic_T=2.0d0/(dimen3*Rb)*EK - if(me.eq.king.or..not.out1file)then - call cartprint - call intout - endif -#ifdef MPI - tt0=MPI_Wtime() -#else - tt0=tcpu() -#endif - call zerograd - call etotal(potEcomp) -#ifdef TIMING_ENE -#ifdef MPI - t_etotal=t_etotal+MPI_Wtime()-tt0 -#else - t_etotal=t_etotal+tcpu()-tt0 -#endif -#endif - potE=potEcomp(0) - - if(tnp .or. tnp1) then - s_np=1.0 - pi_np=0.0 - HNose1=Hnose(EK,s_np,potE,pi_np,Q_np,t_bath,dimen3) - H0=Hnose1 - write(iout,*) 'H0= ',H0 - endif - - if(tnh) then - HNose1=Hnose_nh(EK,potE) - H0=HNose1 - write (iout,*) 'H0= ',H0 - endif - - if (hmc.gt.0) then - hmc_acc=0 - hmc_etot=potE+EK - if(me.eq.king.or..not.out1file) - & write(iout,*) 'HMC',hmc_etot,potE,EK - do i=1,2*nres - do j=1,3 - dc_hmc(j,i)=dc(j,i) - enddo - enddo - endif - - call cartgrad - call lagrangian - call max_accel - if (amax*d_time .gt. dvmax) then - d_time=d_time*dvmax/amax - if(me.eq.king.or..not.out1file) write (iout,*) - & "Time step reduced to",d_time, - & " because of too large initial acceleration." - endif - if(me.eq.king.or..not.out1file)then - write(iout,*) "Potential energy and its components" - call enerprint(potEcomp) -c write(iout,*) (potEcomp(i),i=0,n_ene) - endif - potE=potEcomp(0)-potEcomp(20) - totE=EK+potE - itime=0 - if (ntwe.ne.0) call statout(itime) - if(me.eq.king.or..not.out1file) - & write (iout,'(/a/3(a25,1pe14.5/))') "Initial:", - & " Kinetic energy",EK," potential energy",potE, - & " total energy",totE," maximum acceleration ", - & amax - if (large) then - write (iout,*) "Initial coordinates" - do i=1,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(c(j,i),j=1,3), - & (c(j,i+nres),j=1,3) - enddo - write (iout,*) "Initial dC" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(dc(j,i),j=1,3), - & (dc(j,i+nres),j=1,3) - enddo - write (iout,*) "Initial velocities" - write (iout,"(13x,' backbone ',23x,' side chain')") - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3), - & (d_t(j,i+nres),j=1,3) - enddo - write (iout,*) "Initial accelerations" - do i=0,nres -c write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - write (iout,'(i3,3f15.10,3x,3f15.10)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - endif - do i=0,2*nres - do j=1,3 - dc_old(j,i)=dc(j,i) - d_t_old(j,i)=d_t(j,i) - d_a_old(j,i)=d_a(j,i) - enddo -c write (iout,*) "dc_old",i,(dc_old(j,i),j=1,3) - enddo - if (RESPA) then -#ifdef MPI - tt0 =MPI_Wtime() -#else - tt0 = tcpu() -#endif - call zerograd - call etotal_short(energia_short) -#ifdef TIMING_ENE -#ifdef MPI - t_eshort=t_eshort+MPI_Wtime()-tt0 -#else - t_eshort=t_eshort+tcpu()-tt0 -#endif -#endif - - if(tnp .or. tnp1) then - E_short=energia_short(0) - HNose1=Hnose(EK,s_np,E_short,pi_np,Q_np,t_bath,dimen3) - Csplit=Hnose1 -c Csplit =110 -c_new_var_csplit Csplit=H0-E_long -c Csplit = H0-energia_short(0) - write(iout,*) 'Csplit= ',Csplit - endif - - - call cartgrad - call lagrangian - if(.not.out1file .and. large) then - write (iout,*) "energia_long",energia_long(0), - & " energia_short",energia_short(0), - & " total",energia_long(0)+energia_short(0) - write (iout,*) "Initial fast-force accelerations" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - endif -C 7/2/2009 Copy accelerations due to short-lange forces to an auxiliary array - do i=0,2*nres - do j=1,3 - d_a_short(j,i)=d_a(j,i) - enddo - enddo -#ifdef MPI - tt0=MPI_Wtime() -#else - tt0=tcpu() -#endif - call zerograd - call etotal_long(energia_long) -#ifdef TIMING_ENE -#ifdef MPI - t_elong=t_elong+MPI_Wtime()-tt0 -#else - t_elong=t_elong+tcpu()-tt0 -#endif -#endif - call cartgrad - call lagrangian - if(.not.out1file .and. large) then - write (iout,*) "energia_long",energia_long(0) - write (iout,*) "Initial slow-force accelerations" - do i=0,nres - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3), - & (d_a(j,i+nres),j=1,3) - enddo - endif -#ifdef MPI - t_enegrad=t_enegrad+MPI_Wtime()-tt0 -#else - t_enegrad=t_enegrad+tcpu()-tt0 -#endif - endif - - - - return - end -c----------------------------------------------------------- - subroutine random_vel - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision xv,sigv,lowb,highb -c Generate random velocities from Gaussian distribution of mean 0 and std of KT/m -c First generate velocities in the eigenspace of the G matrix -c write (iout,*) "Calling random_vel dimen dimen3",dimen,dimen3 -c call flush(iout) -c write (iout,*) "RANDOM_VEL dimen",dimen - xv=0.0d0 - ii=0 - do i=1,dimen - do k=1,3 - ii=ii+1 - sigv=dsqrt((Rb*t_bath)/geigen(i)) - lowb=-5*sigv - highb=5*sigv - d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb) -c write (iout,*) "i",i," ii",ii," geigen",geigen(i), -c & " d_t_work_new",d_t_work_new(ii) - enddo - enddo - call flush(iout) -c diagnostics -c Ek1=0.0d0 -c ii=0 -c do i=1,dimen -c do k=1,3 -c ii=ii+1 -c Ek1=Ek1+0.5d0*geigen(i)*d_t_work_new(ii)**2 -c enddo -c enddo -c write (iout,*) "Ek from eigenvectors",Ek1 -c end diagnostics -c Transform velocities to UNRES coordinate space - do k=0,2 - do i=1,dimen - ind=(i-1)*3+k+1 - d_t_work(ind)=0.0d0 - do j=1,dimen - d_t_work(ind)=d_t_work(ind) - & +Gvec(i,j)*d_t_work_new((j-1)*3+k+1) - enddo -c write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind) -c call flush(iout) - enddo - enddo -c Transfer to the d_t vector - do j=1,3 - d_t(j,0)=d_t_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - ind=ind+1 - d_t(j,i)=d_t_work(ind) - enddo - enddo -c do i=0,nres-1 -c write (iout,*) "d_t",i,(d_t(j,i),j=1,3) -c enddo -c call flush(iout) - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - ind=ind+1 - d_t(j,i+nres)=d_t_work(ind) - enddo - endif - enddo -c call kinetic(EK) -c write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature", -c & 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1 -c call flush(iout) - return - end -#ifndef LANG0 -c----------------------------------------------------------- - subroutine sd_verlet_p_setup -c Sets up the parameters of stochastic Verlet algorithm - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision emgdt(MAXRES6), - & pterm,vterm,rho,rhoc,vsig, - & pfric_vec(MAXRES6),vfric_vec(MAXRES6), - & afric_vec(MAXRES6),prand_vec(MAXRES6), - & vrand_vec1(MAXRES6),vrand_vec2(MAXRES6) - logical lprn /.false./ - double precision zero /1.0d-8/, gdt_radius /0.05d0/ - double precision ktm -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif -c -c AL 8/17/04 Code adapted from tinker -c -c Get the frictional and random terms for stochastic dynamics in the -c eigenspace of mass-scaled UNRES friction matrix -c - do i = 1, dimen - gdt = fricgam(i) * d_time -c -c Stochastic dynamics reduces to simple MD for zero friction -c - if (gdt .le. zero) then - pfric_vec(i) = 1.0d0 - vfric_vec(i) = d_time - afric_vec(i) = 0.5d0 * d_time * d_time - prand_vec(i) = 0.0d0 - vrand_vec1(i) = 0.0d0 - vrand_vec2(i) = 0.0d0 -c -c Analytical expressions when friction coefficient is large -c - else - if (gdt .ge. gdt_radius) then - egdt = dexp(-gdt) - pfric_vec(i) = egdt - vfric_vec(i) = (1.0d0-egdt) / fricgam(i) - afric_vec(i) = (d_time-vfric_vec(i)) / fricgam(i) - pterm = 2.0d0*gdt - 3.0d0 + (4.0d0-egdt)*egdt - vterm = 1.0d0 - egdt**2 - rho = (1.0d0-egdt)**2 / sqrt(pterm*vterm) -c -c Use series expansions when friction coefficient is small -c - else - gdt2 = gdt * gdt - gdt3 = gdt * gdt2 - gdt4 = gdt2 * gdt2 - gdt5 = gdt2 * gdt3 - gdt6 = gdt3 * gdt3 - gdt7 = gdt3 * gdt4 - gdt8 = gdt4 * gdt4 - gdt9 = gdt4 * gdt5 - afric_vec(i) = (gdt2/2.0d0 - gdt3/6.0d0 + gdt4/24.0d0 - & - gdt5/120.0d0 + gdt6/720.0d0 - & - gdt7/5040.0d0 + gdt8/40320.0d0 - & - gdt9/362880.0d0) / fricgam(i)**2 - vfric_vec(i) = d_time - fricgam(i)*afric_vec(i) - pfric_vec(i) = 1.0d0 - fricgam(i)*vfric_vec(i) - pterm = 2.0d0*gdt3/3.0d0 - gdt4/2.0d0 - & + 7.0d0*gdt5/30.0d0 - gdt6/12.0d0 - & + 31.0d0*gdt7/1260.0d0 - gdt8/160.0d0 - & + 127.0d0*gdt9/90720.0d0 - vterm = 2.0d0*gdt - 2.0d0*gdt2 + 4.0d0*gdt3/3.0d0 - & - 2.0d0*gdt4/3.0d0 + 4.0d0*gdt5/15.0d0 - & - 4.0d0*gdt6/45.0d0 + 8.0d0*gdt7/315.0d0 - & - 2.0d0*gdt8/315.0d0 + 4.0d0*gdt9/2835.0d0 - rho = sqrt(3.0d0) * (0.5d0 - 3.0d0*gdt/16.0d0 - & - 17.0d0*gdt2/1280.0d0 - & + 17.0d0*gdt3/6144.0d0 - & + 40967.0d0*gdt4/34406400.0d0 - & - 57203.0d0*gdt5/275251200.0d0 - & - 1429487.0d0*gdt6/13212057600.0d0) - end if -c -c Compute the scaling factors of random terms for the nonzero friction case -c - ktm = 0.5d0*d_time/fricgam(i) - psig = dsqrt(ktm*pterm) / fricgam(i) - vsig = dsqrt(ktm*vterm) - rhoc = dsqrt(1.0d0 - rho*rho) - prand_vec(i) = psig - vrand_vec1(i) = vsig * rho - vrand_vec2(i) = vsig * rhoc - end if - end do - if (lprn) then - write (iout,*) - & "pfric_vec, vfric_vec, afric_vec, prand_vec, vrand_vec1,", - & " vrand_vec2" - do i=1,dimen - write (iout,'(i5,6e15.5)') i,pfric_vec(i),vfric_vec(i), - & afric_vec(i),prand_vec(i),vrand_vec1(i),vrand_vec2(i) - enddo - endif -c -c Transform from the eigenspace of mass-scaled friction matrix to UNRES variables -c -#ifndef LANG0 - call eigtransf(dimen,maxres2,mt3,mt2,pfric_vec,pfric_mat) - call eigtransf(dimen,maxres2,mt3,mt2,vfric_vec,vfric_mat) - call eigtransf(dimen,maxres2,mt3,mt2,afric_vec,afric_mat) - call eigtransf(dimen,maxres2,mt3,mt1,prand_vec,prand_mat) - call eigtransf(dimen,maxres2,mt3,mt1,vrand_vec1,vrand_mat1) - call eigtransf(dimen,maxres2,mt3,mt1,vrand_vec2,vrand_mat2) -#endif -#ifdef MPI - t_sdsetup=t_sdsetup+MPI_Wtime() -#else - t_sdsetup=t_sdsetup+tcpu()-tt0 -#endif - return - end -c------------------------------------------------------------- - subroutine eigtransf1(n,ndim,ab,d,c) - implicit none - integer n,ndim - double precision ab(ndim,ndim,n),c(ndim,n),d(ndim) - integer i,j,k - do i=1,n - do j=1,n - c(i,j)=0.0d0 - do k=1,n - c(i,j)=c(i,j)+ab(k,j,i)*d(k) - enddo - enddo - enddo - return - end -c------------------------------------------------------------- - subroutine eigtransf(n,ndim,a,b,d,c) - implicit none - integer n,ndim - double precision a(ndim,n),b(ndim,n),c(ndim,n),d(ndim) - integer i,j,k - do i=1,n - do j=1,n - c(i,j)=0.0d0 - do k=1,n - c(i,j)=c(i,j)+a(i,k)*b(k,j)*d(k) - enddo - enddo - enddo - return - end -c------------------------------------------------------------- - subroutine sd_verlet1 -c Applying stochastic velocity Verlet algorithm - step 1 to velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision stochforcvec(MAXRES6) - common /stochcalc/ stochforcvec - logical lprn /.false./ - -c write (iout,*) "dc_old" -c do i=0,nres -c write (iout,'(i5,3f10.5,5x,3f10.5)') -c & i,(dc_old(j,i),j=1,3),(dc_old(j,i+nres),j=1,3) -c enddo - do j=1,3 - dc_work(j)=dc_old(j,0) - d_t_work(j)=d_t_old(j,0) - d_a_work(j)=d_a_old(j,0) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - dc_work(ind+j)=dc_old(j,i) - d_t_work(ind+j)=d_t_old(j,i) - d_a_work(ind+j)=d_a_old(j,i) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - dc_work(ind+j)=dc_old(j,i+nres) - d_t_work(ind+j)=d_t_old(j,i+nres) - d_a_work(ind+j)=d_a_old(j,i+nres) - enddo - ind=ind+3 - endif - enddo -#ifndef LANG0 - if (lprn) then - write (iout,*) - & "pfric_mat, vfric_mat, afric_mat, prand_mat, vrand_mat1,", - & " vrand_mat2" - do i=1,dimen - do j=1,dimen - write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j), - & vfric_mat(i,j),afric_mat(i,j), - & prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j) - enddo - enddo - endif - do i=1,dimen - ddt1=0.0d0 - ddt2=0.0d0 - do j=1,dimen - dc_work(i)=dc_work(i)+vfric_mat(i,j)*d_t_work(j) - & +afric_mat(i,j)*d_a_work(j)+prand_mat(i,j)*stochforcvec(j) - ddt1=ddt1+pfric_mat(i,j)*d_t_work(j) - ddt2=ddt2+vfric_mat(i,j)*d_a_work(j) - enddo - d_t_work_new(i)=ddt1+0.5d0*ddt2 - d_t_work(i)=ddt1+ddt2 - enddo -#endif - do j=1,3 - dc(j,0)=dc_work(j) - d_t(j,0)=d_t_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - dc(j,i)=dc_work(ind+j) - d_t(j,i)=d_t_work(ind+j) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - dc(j,inres)=dc_work(ind+j) - d_t(j,inres)=d_t_work(ind+j) - enddo - ind=ind+3 - endif - enddo - return - end -c-------------------------------------------------------------------------- - subroutine sd_verlet2 -c Calculating the adjusted velocities for accelerations - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision stochforcvec(MAXRES6),stochforcvecV(MAXRES6) - common /stochcalc/ stochforcvec -c -c Compute the stochastic forces which contribute to velocity change -c - call stochastic_force(stochforcvecV) - -#ifndef LANG0 - do i=1,dimen - ddt1=0.0d0 - ddt2=0.0d0 - do j=1,dimen - ddt1=ddt1+vfric_mat(i,j)*d_a_work(j) - ddt2=ddt2+vrand_mat1(i,j)*stochforcvec(j)+ - & vrand_mat2(i,j)*stochforcvecV(j) - enddo - d_t_work(i)=d_t_work_new(i)+0.5d0*ddt1+ddt2 - enddo -#endif - do j=1,3 - d_t(j,0)=d_t_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_work(ind+j) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_work(ind+j) - enddo - ind=ind+3 - endif - enddo - return - end -c----------------------------------------------------------- - subroutine sd_verlet_ciccotti_setup -c Sets up the parameters of stochastic velocity Verlet algorithmi; Ciccotti's -c version - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision emgdt(MAXRES6), - & pterm,vterm,rho,rhoc,vsig, - & pfric_vec(MAXRES6),vfric_vec(MAXRES6), - & afric_vec(MAXRES6),prand_vec(MAXRES6), - & vrand_vec1(MAXRES6),vrand_vec2(MAXRES6) - logical lprn /.false./ - double precision zero /1.0d-8/, gdt_radius /0.05d0/ - double precision ktm -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif -c -c AL 8/17/04 Code adapted from tinker -c -c Get the frictional and random terms for stochastic dynamics in the -c eigenspace of mass-scaled UNRES friction matrix -c - do i = 1, dimen - write (iout,*) "i",i," fricgam",fricgam(i) - gdt = fricgam(i) * d_time -c -c Stochastic dynamics reduces to simple MD for zero friction -c - if (gdt .le. zero) then - pfric_vec(i) = 1.0d0 - vfric_vec(i) = d_time - afric_vec(i) = 0.5d0*d_time*d_time - prand_vec(i) = afric_vec(i) - vrand_vec2(i) = vfric_vec(i) -c -c Analytical expressions when friction coefficient is large -c - else - egdt = dexp(-gdt) - pfric_vec(i) = egdt - vfric_vec(i) = dexp(-0.5d0*gdt)*d_time - afric_vec(i) = 0.5d0*dexp(-0.25d0*gdt)*d_time*d_time - prand_vec(i) = afric_vec(i) - vrand_vec2(i) = vfric_vec(i) -c -c Compute the scaling factors of random terms for the nonzero friction case -c -c ktm = 0.5d0*d_time/fricgam(i) -c psig = dsqrt(ktm*pterm) / fricgam(i) -c vsig = dsqrt(ktm*vterm) -c prand_vec(i) = psig*afric_vec(i) -c vrand_vec2(i) = vsig*vfric_vec(i) - end if - end do - if (lprn) then - write (iout,*) - & "pfric_vec, vfric_vec, afric_vec, prand_vec, vrand_vec1,", - & " vrand_vec2" - do i=1,dimen - write (iout,'(i5,6e15.5)') i,pfric_vec(i),vfric_vec(i), - & afric_vec(i),prand_vec(i),vrand_vec1(i),vrand_vec2(i) - enddo - endif -c -c Transform from the eigenspace of mass-scaled friction matrix to UNRES variables -c - call eigtransf(dimen,maxres2,mt3,mt2,pfric_vec,pfric_mat) - call eigtransf(dimen,maxres2,mt3,mt2,vfric_vec,vfric_mat) - call eigtransf(dimen,maxres2,mt3,mt2,afric_vec,afric_mat) - call eigtransf(dimen,maxres2,mt3,mt1,prand_vec,prand_mat) - call eigtransf(dimen,maxres2,mt3,mt1,vrand_vec2,vrand_mat2) -#ifdef MPI - t_sdsetup=t_sdsetup+MPI_Wtime() -#else - t_sdsetup=t_sdsetup+tcpu()-tt0 -#endif - return - end -c------------------------------------------------------------- - subroutine sd_verlet1_ciccotti -c Applying stochastic velocity Verlet algorithm - step 1 to velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision stochforcvec(MAXRES6) - common /stochcalc/ stochforcvec - logical lprn /.false./ - -c write (iout,*) "dc_old" -c do i=0,nres -c write (iout,'(i5,3f10.5,5x,3f10.5)') -c & i,(dc_old(j,i),j=1,3),(dc_old(j,i+nres),j=1,3) -c enddo - do j=1,3 - dc_work(j)=dc_old(j,0) - d_t_work(j)=d_t_old(j,0) - d_a_work(j)=d_a_old(j,0) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - dc_work(ind+j)=dc_old(j,i) - d_t_work(ind+j)=d_t_old(j,i) - d_a_work(ind+j)=d_a_old(j,i) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - dc_work(ind+j)=dc_old(j,i+nres) - d_t_work(ind+j)=d_t_old(j,i+nres) - d_a_work(ind+j)=d_a_old(j,i+nres) - enddo - ind=ind+3 - endif - enddo - -#ifndef LANG0 - if (lprn) then - write (iout,*) - & "pfric_mat, vfric_mat, afric_mat, prand_mat, vrand_mat1,", - & " vrand_mat2" - do i=1,dimen - do j=1,dimen - write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j), - & vfric_mat(i,j),afric_mat(i,j), - & prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j) - enddo - enddo - endif - do i=1,dimen - ddt1=0.0d0 - ddt2=0.0d0 - do j=1,dimen - dc_work(i)=dc_work(i)+vfric_mat(i,j)*d_t_work(j) - & +afric_mat(i,j)*d_a_work(j)+prand_mat(i,j)*stochforcvec(j) - ddt1=ddt1+pfric_mat(i,j)*d_t_work(j) - ddt2=ddt2+vfric_mat(i,j)*d_a_work(j) - enddo - d_t_work_new(i)=ddt1+0.5d0*ddt2 - d_t_work(i)=ddt1+ddt2 - enddo -#endif - do j=1,3 - dc(j,0)=dc_work(j) - d_t(j,0)=d_t_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - dc(j,i)=dc_work(ind+j) - d_t(j,i)=d_t_work(ind+j) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - dc(j,inres)=dc_work(ind+j) - d_t(j,inres)=d_t_work(ind+j) - enddo - ind=ind+3 - endif - enddo - return - end -c-------------------------------------------------------------------------- - subroutine sd_verlet2_ciccotti -c Calculating the adjusted velocities for accelerations - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision stochforcvec(MAXRES6),stochforcvecV(MAXRES6) - common /stochcalc/ stochforcvec -c -c Compute the stochastic forces which contribute to velocity change -c - call stochastic_force(stochforcvecV) -#ifndef LANG0 - do i=1,dimen - ddt1=0.0d0 - ddt2=0.0d0 - do j=1,dimen - - ddt1=ddt1+vfric_mat(i,j)*d_a_work(j) -c ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j) - ddt2=ddt2+vrand_mat2(i,j)*stochforcvec(j) - enddo - d_t_work(i)=d_t_work_new(i)+0.5d0*ddt1+ddt2 - enddo -#endif - do j=1,3 - d_t(j,0)=d_t_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_work(ind+j) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_work(ind+j) - enddo - ind=ind+3 - endif - enddo - return - end -#endif -c------------------------------------------------------ - double precision function HNose(ek,s,e,pi,Q,t_bath,dimenl) - implicit none - double precision ek,s,e,pi,Q,t_bath,Rb - integer dimenl - Rb=0.001986d0 - HNose=ek+e+pi**2/(2*Q)+dimenl*Rb*t_bath*log(s) -c print '(6f15.5,i5,a2,2f15.5)',ek,s,e,pi,Q,t_bath,dimenl,"--", -c & pi**2/(2*Q),dimenl*Rb*t_bath*log(s) - return - end -c----------------------------------------------------------------- - double precision function HNose_nh(eki,e) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MD' - HNose_nh=eki+e+dimen3*Rb*t_bath*xlogs(1)+qmass(1)*vlogs(1)**2/2 - do i=2,nnos - HNose_nh=HNose_nh+qmass(i)*vlogs(i)**2/2+Rb*t_bath*xlogs(i) - enddo -c write(4,'(5e15.5)') -c & vlogs(1),xlogs(1),HNose,eki,e - return - end -c----------------------------------------------------------------- - SUBROUTINE NHCINT(akin,scale,wdti,wdti2,wdti4,wdti8) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MD' - double precision akin,gnkt,dt,aa,gkt,scale - double precision wdti(maxyosh),wdti2(maxyosh), - & wdti4(maxyosh),wdti8(maxyosh) - integer i,iresn,iyosh,inos,nnos1 - - dt=d_time - nnos1=nnos+1 - GKT = Rb*t_bath - GNKT = dimen3*GKT - akin=akin*2 - - -C THIS ROUTINE DOES THE NOSE-HOOVER PART OF THE -C INTEGRATION FROM t=0 TO t=DT/2 -C GET THE TOTAL KINETIC ENERGY - SCALE = 1.D0 -c CALL GETKINP(MASS,VX,VY,VZ,AKIN) -C UPDATE THE FORCES - GLOGS(1) = (AKIN - GNKT)/QMASS(1) -C START THE MULTIPLE TIME STEP PROCEDURE - DO IRESN = 1,NRESN - DO IYOSH = 1,NYOSH -C UPDATE THE THERMOSTAT VELOCITIES - VLOGS(NNOS) = VLOGS(NNOS) + GLOGS(NNOS)*WDTI4(IYOSH) - DO INOS = 1,NNOS-1 - AA = EXP(-WDTI8(IYOSH)*VLOGS(NNOS1-INOS) ) - VLOGS(NNOS-INOS) = VLOGS(NNOS-INOS)*AA*AA - & + WDTI4(IYOSH)*GLOGS(NNOS-INOS)*AA - ENDDO -C UPDATE THE PARTICLE VELOCITIES - AA = EXP(-WDTI2(IYOSH)*VLOGS(1) ) - SCALE = SCALE*AA -C UPDATE THE FORCES - GLOGS(1) = (SCALE*SCALE*AKIN - GNKT)/QMASS(1) -C UPDATE THE THERMOSTAT POSITIONS - DO INOS = 1,NNOS - XLOGS(INOS) = XLOGS(INOS) + VLOGS(INOS)*WDTI2(IYOSH) - ENDDO -C UPDATE THE THERMOSTAT VELOCITIES - DO INOS = 1,NNOS-1 - AA = EXP(-WDTI8(IYOSH)*VLOGS(INOS+1) ) - VLOGS(INOS) = VLOGS(INOS)*AA*AA - & + WDTI4(IYOSH)*GLOGS(INOS)*AA - GLOGS(INOS+1) = (QMASS(INOS)*VLOGS(INOS)*VLOGS(INOS) - & -GKT)/QMASS(INOS+1) - ENDDO - VLOGS(NNOS) = VLOGS(NNOS) + GLOGS(NNOS)*WDTI4(IYOSH) - ENDDO - ENDDO -C UPDATE THE PARTICLE VELOCITIES -c outside of this subroutine -c DO I = 1,N -c VX(I) = VX(I)*SCALE -c VY(I) = VY(I)*SCALE -c VZ(I) = VZ(I)*SCALE -c ENDDO - RETURN - END -c----------------------------------------------------------------- - subroutine tnp1_respa_i_step1 -c Applying Nose-Poincare algorithm - step 1 to coordinates -c JPSJ 70 75 (2001) S. Nose -c -c d_t is not updated here -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision adt,adt2,tmp - - tmp=1+pi_np/(2*Q_np)*0.5*d_time - s12_np=s_np*tmp**2 - pistar=pi_np/tmp - s12_dt=d_time/s12_np - d_time_s12=d_time*0.5*s12_np - - do j=1,3 - d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s12 - dc(j,0)=dc_old(j,0)+d_t_new(j,0)*s12_dt - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s12 - dc(j,i)=dc_old(j,i)+d_t_new(j,i)*s12_dt - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s12 - dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*s12_dt - enddo - endif - enddo - return - end -c--------------------------------------------------------------------- - subroutine tnp1_respa_i_step2 -c Step 2 of the velocity Verlet algorithm: update velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision d_time_s12 - - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t_new(j,i) - enddo - enddo - - call kinetic(EK) - EK=EK/s12_np**2 - - d_time_s12=0.5d0*s12_np*d_time - - do j=1,3 - d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s12 - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s12 - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s12 - enddo - endif - enddo - - pistar=pistar+(EK-0.5*(E_old+potE) - & -dimen3*Rb*t_bath*log(s12_np)+Csplit-dimen3*Rb*t_bath)*d_time - tmp=1+pistar/(2*Q_np)*0.5*d_time - s_np=s12_np*tmp**2 - pi_np=pistar/tmp - - return - end -c------------------------------------------------------- - - subroutine tnp1_step1 -c Applying Nose-Poincare algorithm - step 1 to coordinates -c JPSJ 70 75 (2001) S. Nose -c -c d_t is not updated here -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision adt,adt2,tmp - - tmp=1+pi_np/(2*Q_np)*0.5*d_time - s12_np=s_np*tmp**2 - pistar=pi_np/tmp - s12_dt=d_time/s12_np - d_time_s12=d_time*0.5*s12_np - - do j=1,3 - d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s12 - dc(j,0)=dc_old(j,0)+d_t_new(j,0)*s12_dt - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s12 - dc(j,i)=dc_old(j,i)+d_t_new(j,i)*s12_dt - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s12 - dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*s12_dt - enddo - endif - enddo - return - end -c--------------------------------------------------------------------- - subroutine tnp1_step2 -c Step 2 of the velocity Verlet algorithm: update velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision d_time_s12 - - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t_new(j,i) - enddo - enddo - - call kinetic(EK) - EK=EK/s12_np**2 - - d_time_s12=0.5d0*s12_np*d_time - - do j=1,3 - d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s12 - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s12 - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s12 - enddo - endif - enddo - -cd write(iout,*) 'pistar',pistar,EK,E_old,potE,s12_np - pistar=pistar+(EK-0.5*(E_old+potE) - & -dimen3*Rb*t_bath*log(s12_np)+H0-dimen3*Rb*t_bath)*d_time - tmp=1+pistar/(2*Q_np)*0.5*d_time - s_np=s12_np*tmp**2 - pi_np=pistar/tmp - - return - end - -c----------------------------------------------------------------- - subroutine tnp_respa_i_step1 -c Applying Nose-Poincare algorithm - step 1 to coordinates -c J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird -c -c d_t is not updated here, it is destroyed -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision C_np,d_time_s,tmp,d_time_ss - - d_time_s=d_time*0.5*s_np -ct2 d_time_s=d_time*0.5*s12_np - - do j=1,3 - d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s - enddo - endif - enddo - - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t_new(j,i) - enddo - enddo - - call kinetic(EK) - EK=EK/s_np**2 - - C_np=0.5*d_time*(dimen3*Rb*t_bath*(1.0+log(s_np))-EK+potE-Csplit) - & -pi_np - - pistar=-2.0*C_np/(1.0+sqrt(1.0-C_np*d_time/Q_np)) - tmp=0.5*d_time*pistar/Q_np - s12_np=s_np*(1.0+tmp)/(1.0-tmp) - - d_time_ss=0.5*d_time*(1.0/s12_np+1.0/s_np) -ct2 d_time_ss=d_time/s12_np -c d_time_ss=0.5*d_time*(1.0/sold_np+1.0/s_np) - - do j=1,3 - dc(j,0)=dc_old(j,0)+d_t_new(j,0)*d_time_ss - enddo - do i=nnt,nct-1 - do j=1,3 - dc(j,i)=dc_old(j,i)+d_t_new(j,i)*d_time_ss - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*d_time_ss - enddo - endif - enddo - - return - end -c--------------------------------------------------------------------- - - subroutine tnp_respa_i_step2 -c Step 2 of the velocity Verlet algorithm: update velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision d_time_s - - EK=EK*(s_np/s12_np)**2 - HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen3) - pi_np=pistar+0.5*d_time*(2*EK-dimen3*Rb*t_bath - & -HNose1+Csplit) - -cr print '(a,5f)','i_step2',EK,potE,HNose1,pi_np,E_long - d_time_s=d_time*0.5*s12_np -c d_time_s=d_time*0.5*s_np - - do j=1,3 - d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s - enddo - endif - enddo - - s_np=s12_np - - return - end -c----------------------------------------------------------------- - subroutine tnp_respa_step1 -c Applying Nose-Poincare algorithm - step 1 to vel for RESPA -c J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird -c -c d_t is not updated here, it is destroyed -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision C_np,d_time_s,tmp,d_time_ss - double precision energia(0:n_ene) - - d_time_s=d_time*0.5*s_np - - do j=1,3 - d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s - enddo - endif - enddo - - -c C_np=0.5*d_time*(dimen3*Rb*t_bath*(1.0+log(s_np))-EK+potE-H0) -c & -pi_np -c -c pistar=-2.0*C_np/(1.0+sqrt(1.0-C_np*d_time/Q_np)) -c tmp=0.5*d_time*pistar/Q_np -c s12_np=s_np*(1.0+tmp)/(1.0-tmp) -c write(iout,*) 'tnp_respa_step1',s_np,s12_np,EK,potE,C_np,pistar,tmp - -ct1 pi_np=pistar -c sold_np=s_np -c s_np=s12_np - -c------------------------------------- -c test of reviewer's comment - pi_np=pi_np-0.5*d_time*(E_long+Csplit-H0) -cr print '(a,3f)','1 pi_np,s_np',pi_np,s_np,E_long -c------------------------------------- - - return - end -c--------------------------------------------------------------------- - subroutine tnp_respa_step2 -c Step 2 of the velocity Verlet algorithm: update velocities for RESPA - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision d_time_s - -ct1 s12_np=s_np -ct2 pistar=pi_np - -ct call kinetic(EK) -ct HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen3) -ct pi_np=pistar+0.5*d_time*(2*EK-dimen3*Rb*t_bath) -ct & -0.5*d_time*(HNose1-H0) - -c------------------------------------- -c test of reviewer's comment - pi_np=pi_np-0.5*d_time*(E_long+Csplit-H0) -cr print '(a,3f)','2 pi_np,s_np',pi_np,s_np,E_long -c------------------------------------- - d_time_s=d_time*0.5*s_np - - do j=1,3 - d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s - enddo - endif - enddo - -cd s_np=s12_np - - return - end -c--------------------------------------------------------------------- - subroutine tnp_step1 -c Applying Nose-Poincare algorithm - step 1 to coordinates -c J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird -c -c d_t is not updated here, it is destroyed -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision C_np,d_time_s,tmp,d_time_ss - - d_time_s=d_time*0.5*s_np - - do j=1,3 - d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s - enddo - endif - enddo - - do i=0,2*nres - do j=1,3 - d_t(j,i)=d_t_new(j,i) - enddo - enddo - - call kinetic(EK) - EK=EK/s_np**2 - - C_np=0.5*d_time*(dimen3*Rb*t_bath*(1.0+log(s_np))-EK+potE-H0) - & -pi_np - - pistar=-2.0*C_np/(1.0+sqrt(1.0-C_np*d_time/Q_np)) - tmp=0.5*d_time*pistar/Q_np - s12_np=s_np*(1.0+tmp)/(1.0-tmp) -c write(iout,*) 'tnp_step1',s_np,s12_np,EK,potE,C_np,pistar,tmp - - d_time_ss=0.5*d_time*(1.0/s12_np+1.0/s_np) - - do j=1,3 - dc(j,0)=dc_old(j,0)+d_t_new(j,0)*d_time_ss - enddo - do i=nnt,nct-1 - do j=1,3 - dc(j,i)=dc_old(j,i)+d_t_new(j,i)*d_time_ss - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*d_time_ss - enddo - endif - enddo - - return - end -c----------------------------------------------------------------- - subroutine tnp_step2 -c Step 2 of the velocity Verlet algorithm: update velocities - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision d_time_s - - EK=EK*(s_np/s12_np)**2 - HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen3) - pi_np=pistar+0.5*d_time*(2*EK-dimen3*Rb*t_bath) - & -0.5*d_time*(HNose1-H0) - -cd write(iout,'(a,4f)') 'mmm',EK,potE,HNose1,pi_np - d_time_s=d_time*0.5*s12_np - - do j=1,3 - d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - inres=i+nres - do j=1,3 - d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s - enddo - endif - enddo - - s_np=s12_np - - return - end - - subroutine hmc_test(itime) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.MD' - include 'COMMON.CHAIN' - - hmc_acc=hmc_acc+1 - delta=-(potE+EK-hmc_etot)/(Rb*t_bath) - if (delta .lt. -50.0d0) then - delta=0.0d0 - else - delta=dexp(delta) - endif - xxx=ran_number(0.0d0,1.0d0) - - if (me.eq.king .or. .not. out1file) - & write(iout,'(a8,i5,6f10.4)') - & 'HMC',itime,potE+EK,potE,EK,hmc_etot,delta,xxx - - if (delta .le. xxx) then - do i=1,2*nres - do j=1,3 - dc(j,i)=dc_hmc(j,i) - enddo - enddo - itime=itime-hmc - totT=totThmc - else - if (me.eq.king .or. .not. out1file) - & write(iout,*) 'HMC accepting new' - totThmc=totT - do i=1,2*nres - do j=1,3 - dc_hmc(j,i)=dc(j,i) - enddo - enddo - endif - - call chainbuild_cart - call random_vel - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t(j,i) - enddo - enddo - call kinetic(EK) - kinetic_T=2.0d0/(dimen3*Rb)*EK - call etotal(potEcomp) - potE=potEcomp(0) - hmc_etot=potE+EK - if (me.eq.king .or. .not. out1file) - & write(iout,'(a8,i5,3f10.4)')'HMC new',itime,potE+EK,potE,EK - - - return - end diff --git a/source/unres/src_MD-restraints-PM/MP.F b/source/unres/src_MD-restraints-PM/MP.F deleted file mode 100644 index b08897c..0000000 --- a/source/unres/src_MD-restraints-PM/MP.F +++ /dev/null @@ -1,516 +0,0 @@ -#ifdef MPI - subroutine init_task - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.IOUNITS' - logical lprn /.false./ -c real*8 text1 /'group_i '/,text2/'group_f '/, -c & text3/'initialb'/,text4/'initiale'/, -c & text5/'openb'/,text6/'opene'/ - integer cgtasks(0:max_cg_procs) - character*3 cfgprocs - integer cg_size,fg_size,fg_size1 -c start parallel processing -c print *,'Initializing MPI' - call mpi_init(ierr) - if (ierr.ne.0) then - print *, ' cannot initialize MPI' - stop - endif -c determine # of nodes and current node - call MPI_Comm_rank( MPI_COMM_WORLD, me, ierr ) - if (ierr.ne.0) then - print *, ' cannot determine rank of all processes' - call MPI_Finalize( MPI_COMM_WORLD, IERR ) - stop - endif - call MPI_Comm_size( MPI_Comm_world, nodes, ierr ) - if (ierr.ne.0) then - print *, ' cannot determine number of processes' - stop - endif - Nprocs=nodes - MyRank=me -C Determine the number of "fine-grain" tasks - call getenv_loc("FGPROCS",cfgprocs) - read (cfgprocs,'(i3)') nfgtasks - if (nfgtasks.eq.0) nfgtasks=1 - call getenv_loc("MAXGSPROCS",cfgprocs) - read (cfgprocs,'(i3)') max_gs_size - if (max_gs_size.eq.0) max_gs_size=2 - if (lprn) - & print *,"Processor",me," nfgtasks",nfgtasks, - & " max_gs_size",max_gs_size - if (nfgtasks.eq.1) then - CG_COMM = MPI_COMM_WORLD - fg_size=1 - fg_rank=0 - nfgtasks1=1 - fg_rank1=0 - else - nodes=nprocs/nfgtasks - if (nfgtasks*nodes.ne.nprocs) then - write (*,'(a)') 'ERROR: Number of processors assigned', - & ' to coarse-grained tasks must be divisor', - & ' of the total number of processors.' - call MPI_Finalize( MPI_COMM_WORLD, IERR ) - stop - endif -C Put the ranks of coarse-grain processes in one table and create -C the respective communicator. The processes with ranks "in between" -C the ranks of CG processes will perform fine graining for the CG -C process with the next lower rank. - do i=0,nprocs-1,nfgtasks - cgtasks(i/nfgtasks)=i - enddo - if (lprn) then - print*,"Processor",me," cgtasks",(cgtasks(i),i=0,nodes-1) -c print "(a,i5,a)","Processor",myrank," Before MPI_Comm_group" - endif -c call memmon_print_usage() - call MPI_Comm_group(MPI_COMM_WORLD,world_group,IERR) - call MPI_Group_incl(world_group,nodes,cgtasks,cg_group,IERR) - call MPI_Comm_create(MPI_COMM_WORLD,cg_group,CG_COMM,IERR) - call MPI_Group_rank(cg_group,me,ierr) - call MPI_Group_free(world_group,ierr) - call MPI_Group_free(cg_group,ierr) -c print "(a,i5,a)","Processor",myrank," After MPI_Comm_group" -c call memmon_print_usage() - if (me.ne.MPI_UNDEFINED) call MPI_Comm_Rank(CG_COMM,me,ierr) - if (lprn) print *," Processor",myrank," CG rank",me -C Create communicators containig processes doing "fine grain" tasks. -C The processes within each FG_COMM should have fast communication. - kolor=MyRank/nfgtasks - key=mod(MyRank,nfgtasks) - call MPI_Comm_split(MPI_COMM_WORLD,kolor,key,FG_COMM,ierr) - call MPI_Comm_size(FG_COMM,fg_size,ierr) - if (fg_size.ne.nfgtasks) then - write (*,*) "OOOOps... the number of fg tasks is",fg_size, - & " but",nfgtasks," was requested. MyRank=",MyRank - endif - call MPI_Comm_rank(FG_COMM,fg_rank,ierr) - if (fg_size.gt.max_gs_size) then - kolor1=fg_rank/max_gs_size - key1=mod(fg_rank,max_gs_size) - call MPI_Comm_split(FG_COMM,kolor1,key1,FG_COMM1,ierr) - call MPI_Comm_size(FG_COMM1,nfgtasks1,ierr) - call MPI_Comm_rank(FG_COMM1,fg_rank1,ierr) - else - FG_COMM1=FG_COMM - nfgtasks1=nfgtasks - fg_rank1=fg_rank - endif - endif - if (fg_rank.eq.0) then - write (*,*) "Processor",MyRank," out of",nprocs, - & " rank in CG_COMM",me," size of CG_COMM",nodes, - & " size of FG_COMM",fg_size, - & " rank in FG_COMM1",fg_rank1," size of FG_COMM1",nfgtasks1 - else - write (*,*) "Processor",MyRank," out of",nprocs, - & " rank in FG_COMM",fg_rank," size of FG_COMM",fg_size, - & " rank in FG_COMM1",fg_rank1," size of FG_COMM1",nfgtasks1 - endif -C Initialize other variables. -c print '(a)','Before initialize' -c call memmon_print_usage() - call initialize -c print '(a,i5,a)','Processor',myrank,' After initialize' -c call memmon_print_usage() -C Open task-dependent files. -c print '(a,i5,a)','Processor',myrank,' Before openunits' -c call memmon_print_usage() - call openunits -c print '(a,i5,a)','Processor',myrank,' After openunits' -c call memmon_print_usage() - if (me.eq.king .or. fg_rank.eq.0 .and. .not. out1file) - & write (iout,'(80(1h*)/a/80(1h*))') - & 'United-residue force field calculation - parallel job.' -c print *,"Processor",myrank," exited OPENUNITS" - return - end -C----------------------------------------------------------------------------- - subroutine finish_task - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.REMD' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.TIME1' - include 'COMMON.MD' - integer ilen - external ilen -c - call MPI_Barrier(CG_COMM,ierr) - if (nfgtasks.gt.1) - & call MPI_Bcast(-1,1,MPI_INTEGER,king,FG_COMM,IERROR) - time1=MPI_WTIME() - if (me.eq.king .or. .not. out1file) then - write (iout,'(a,i4,a)') 'CG processor',me,' is finishing work.' - write (iout,*) 'Total wall clock time',time1-walltime,' sec' - if (nfgtasks.gt.1) then - write (iout,'(80(1h=)/a/(80(1h=)))') - & "Details of FG communication time" - write (iout,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') - & "BROADCAST:",time_bcast,"REDUCE:",time_reduce, - & "GATHER:",time_gather, - & "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv, - & "BARRIER ene",time_barrier_e, - & "BARRIER grad",time_barrier_g,"TOTAL:", - & time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv - & +time_barrier_e+time_barrier_g - write (*,*) 'Total wall clock time',time1-walltime,' sec' - write (*,*) "Processor",me," BROADCAST time",time_bcast, - & " REDUCE time", - & time_reduce," GATHER time",time_gather," SCATTER time", - & time_scatter," SENDRECV",time_sendrecv, - & " BARRIER ene",time_barrier_e," BARRIER grad",time_barrier_g - endif - endif - write (*,'(a,i4,a)') 'CG processor',me,' is finishing work.' - if (ilen(tmpdir).gt.0) then - write (*,*) "Processor",me, - & ": moving output files to the parent directory..." - close(inp) - close(istat,status='keep') - if (ntwe.gt.0) call move_from_tmp(statname) - close(irest2,status='keep') - if (modecalc.eq.12.or. - & (modecalc.eq.14 .and. .not.restart1file)) then - call move_from_tmp(rest2name) - else if (modecalc.eq.14.and. me.eq.king) then - call move_from_tmp(mremd_rst_name) - endif - if (mdpdb) then - close(ipdb,status='keep') - call move_from_tmp(pdbname) - else if (me.eq.king .or. .not.traj1file) then - close(icart,status='keep') - call move_from_tmp(cartname) - endif - if (me.eq.king .or. .not. out1file) then - close (iout,status='keep') - call move_from_tmp(outname) - endif - endif - return - end -c------------------------------------------------------------------------- - subroutine pattern_receive - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - include 'COMMON.THREAD' - include 'COMMON.IOUNITS' - integer tag,status(MPI_STATUS_SIZE) - integer source,ThreadType - logical flag - ThreadType=45 - source=mpi_any_source - call mpi_iprobe(source,ThreadType, - & CG_COMM,flag,status,ierr) - do while (flag) - write (iout,*) 'Processor ',Me,' is receiving threading', - & ' pattern from processor',status(mpi_source) - write (*,*) 'Processor ',Me,' is receiving threading', - & ' pattern from processor',status(mpi_source) - nexcl=nexcl+1 - call mpi_irecv(iexam(1,nexcl),2,mpi_integer,status(mpi_source), - & ThreadType, CG_COMM,ireq,ierr) - write (iout,*) 'Received pattern:',nexcl,iexam(1,nexcl), - & iexam(2,nexcl) - source=mpi_any_source - call mpi_iprobe(source,ThreadType, - & CG_COMM,flag,status,ierr) - enddo - return - end -c---------------------------------------------------------------------------- - subroutine pattern_send - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.INFO' - include 'COMMON.THREAD' - include 'COMMON.IOUNITS' - integer source,ThreadType,ireq - ThreadType=45 - do iproc=0,nprocs-1 - if (iproc.ne.me .and. .not.Koniec(iproc) ) then - call mpi_isend(iexam(1,nexcl),2,mpi_integer,iproc, - & ThreadType, CG_COMM, ireq, ierr) - write (iout,*) 'CG processor ',me,' has sent pattern ', - & 'to processor',iproc - write (*,*) 'CG processor ',me,' has sent pattern ', - & 'to processor',iproc - write (iout,*) 'Pattern:',nexcl,iexam(1,nexcl),iexam(2,nexcl) - endif - enddo - return - end -c----------------------------------------------------------------------------- - subroutine send_stop_sig(Kwita) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.INFO' - include 'COMMON.IOUNITS' - integer StopType,StopId,iproc,Kwita,NBytes - StopType=66 -c Kwita=-1 -C print *,'CG processor',me,' StopType=',StopType - Koniec(me)=.true. - if (me.eq.king) then -C Master sends the STOP signal to everybody. - write (iout,'(a,a)') - & 'Master is sending STOP signal to other processors.' - do iproc=1,nprocs-1 - print *,'Koniec(',iproc,')=',Koniec(iproc) - if (.not. Koniec(iproc)) then - call mpi_send(Kwita,1,mpi_integer,iproc,StopType, - & mpi_comm_world,ierr) - write (iout,*) 'Iproc=',iproc,' StopID=',StopID - write (*,*) 'Iproc=',iproc,' StopID=',StopID - endif - enddo - else -C Else send the STOP signal to Master. - call mpi_send(Kwita,1,mpi_integer,MasterID,StopType, - & mpi_comm_world,ierr) - write (iout,*) 'CG processor=',me,' StopID=',StopID - write (*,*) 'CG processor=',me,' StopID=',StopID - endif - return - end -c----------------------------------------------------------------------------- - subroutine recv_stop_sig(Kwita) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.INFO' - include 'COMMON.IOUNITS' - integer source,StopType,StopId,iproc,Kwita - logical flag - StopType=66 - Kwita=0 - source=mpi_any_source -c print *,'CG processor:',me,' StopType=',StopType - call mpi_iprobe(source,StopType, - & mpi_comm_world,flag,status,ierr) - do while (flag) - Koniec(status(mpi_source))=.true. - write (iout,*) 'CG processor ',me,' is receiving STOP signal', - & ' from processor',status(mpi_source) - write (*,*) 'CG processor ',me,' is receiving STOP signal', - & ' from processor',status(mpi_source) - call mpi_irecv(Kwita,1,mpi_integer,status(mpi_source),StopType, - & mpi_comm_world,ireq,ierr) - call mpi_iprobe(source,StopType, - & mpi_comm_world,flag,status,ierr) - enddo - return - end -c----------------------------------------------------------------------------- - subroutine send_MCM_info(ione) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - integer tag,status(MPI_STATUS_SIZE) - integer MCM_info_Type,MCM_info_ID,iproc,one,NBytes - common /aaaa/ isend,irecv - integer nsend - save nsend - nsend=nsend+1 - MCM_info_Type=77 -cd write (iout,'(a,i4,a)') 'CG Processor',me, -cd & ' is sending MCM info to Master.' - write (*,'(a,i4,a,i8)') 'CG processor',me, - & ' is sending MCM info to Master, MCM_info_ID=',MCM_info_ID - call mpi_isend(ione,1,mpi_integer,MasterID, - & MCM_info_Type,mpi_comm_world, MCM_info_ID, ierr) -cd write (iout,*) 'CG processor',me,' has sent info to the master;', -cd & ' MCM_info_ID=',MCM_info_ID - write (*,*) 'CG processor',me,' has sent info to the master;', - & ' MCM_info_ID=',MCM_info_ID,' ierr ',ierr - isend=0 - irecv=0 - return - end -c---------------------------------------------------------------------------- - subroutine receive_MCM_info - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - integer tag,status(MPI_STATUS_SIZE) - integer source,MCM_info_Type,MCM_info_ID,iproc,ione - logical flag - MCM_info_Type=77 - source=mpi_any_source -c print *,'source=',source,' dontcare=',dontcare - call mpi_iprobe(source,MCM_info_Type, - & mpi_comm_world,flag,status,ierr) - do while (flag) - source=status(mpi_source) - itask=source/fgProcs+1 -cd write (iout,*) 'Master is receiving MCM info from processor ', -cd & source,' itask',itask - write (*,*) 'Master is receiving MCM info from processor ', - & source,' itask',itask - call mpi_irecv(ione,1,mpi_integer,source,MCM_info_type, - & mpi_comm_world,MCM_info_ID,ierr) -cd write (iout,*) 'Received from processor',source,' IONE=',ione - write (*,*) 'Received from processor',source,' IONE=',ione - nacc_tot=nacc_tot+1 - if (ione.eq.2) nsave_part(itask)=nsave_part(itask)+1 -cd print *,'nsave_part(',itask,')=',nsave_part(itask) -cd write (iout,*) 'Nacc_tot=',Nacc_tot -cd write (*,*) 'Nacc_tot=',Nacc_tot - source=mpi_any_source - call mpi_iprobe(source,MCM_info_Type, - & mpi_comm_world,flag,status,ierr) - enddo - return - end -c--------------------------------------------------------------------------- - subroutine send_thread_results - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - include 'COMMON.THREAD' - include 'COMMON.IOUNITS' - integer tag,status(MPI_STATUS_SIZE) - integer ibuffer(2*maxthread+2),ThreadType,ThreadID,EnerType, - & EnerID,msglen,nbytes - double precision buffer(20*maxthread+2) - ThreadType=444 - EnerType=555 - ipatt(1,nthread+1)=nthread - ipatt(2,nthread+1)=nexcl - do i=1,nthread - do j=1,n_ene - ener(j,i+nthread)=ener0(j,i) - enddo - enddo - ener(1,2*nthread+1)=max_time_for_thread - ener(2,2*nthread+1)=ave_time_for_thread -C Send the IPATT array - write (iout,*) 'CG processor',me, - & ' is sending IPATT array to master: NTHREAD=',nthread - write (*,*) 'CG processor',me, - & ' is sending IPATT array to master: NTHREAD=',nthread - msglen=2*nthread+2 - call mpi_send(ipatt(1,1),msglen,MPI_INTEGER,MasterID, - & ThreadType,mpi_comm_world,ierror) - write (iout,*) 'CG processor',me, - & ' has sent IPATT array to master MSGLEN',msglen - write (*,*) 'CG processor',me, - & ' has sent IPATT array to master MSGLEN',msglen -C Send the energies. - msglen=n_ene2*nthread+2 - write (iout,*) 'CG processor',me,' is sending energies to master.' - write (*,*) 'CG processor',me,' is sending energies to master.' - call mpi_send(ener(1,1),msglen,MPI_DOUBLE_PRECISION,MasterID, - & EnerType,mpi_comm_world,ierror) - write (iout,*) 'CG processor',me,' has sent energies to master.' - write (*,*) 'CG processor',me,' has sent energies to master.' - return - end -c---------------------------------------------------------------------------- - subroutine receive_thread_results(iproc) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.INFO' - include 'COMMON.THREAD' - include 'COMMON.IOUNITS' - integer ibuffer(2*maxthread+2),ThreadType,ThreadID,EnerType, - & EnerID,ReadyType,ReadyID,Ready,msglen,nbytes,nthread_temp - double precision buffer(20*maxthread+2),max_time_for_thread_t, - & ave_time_for_thread_t - logical flag - ThreadType=444 - EnerType=555 -C Receive the IPATT array - call mpi_probe(iproc,ThreadType, - & mpi_comm_world,status,ierr) - call MPI_GET_COUNT(STATUS, MPI_INTEGER, MSGLEN, IERROR) - write (iout,*) 'Master is receiving IPATT array from processor:', - & iproc,' MSGLEN',msglen - write (*,*) 'Master is receiving IPATT array from processor:', - & iproc,' MSGLEN',msglen - call mpi_recv(ipatt(1,nthread+1),msglen,mpi_integer,iproc, - & ThreadType, - & mpi_comm_world,status,ierror) - write (iout,*) 'Master has received IPATT array from processor:', - & iproc,' MSGLEN=',msglen - write (*,*) 'Master has received IPATT array from processor:', - & iproc,' MSGLEN=',msglen - nthread_temp=ipatt(1,nthread+msglen/2) - nexcl_temp=ipatt(2,nthread+msglen/2) -C Receive the energies. - call mpi_probe(iproc,EnerType, - & mpi_comm_world,status,ierr) - call MPI_GET_COUNT(STATUS, MPI_DOUBLE_PRECISION, MSGLEN, IERROR) - write (iout,*) 'Master is receiving energies from processor:', - & iproc,' MSGLEN=',MSGLEN - write (*,*) 'Master is receiving energies from processor:', - & iproc,' MSGLEN=',MSGLEN - call mpi_recv(ener(1,nthread+1),msglen, - & MPI_DOUBLE_PRECISION,iproc, - & EnerType,MPI_COMM_WORLD,status,ierror) - write (iout,*) 'Msglen=',Msglen - write (*,*) 'Msglen=',Msglen - write (iout,*) 'Master has received energies from processor',iproc - write (*,*) 'Master has received energies from processor',iproc - write (iout,*) 'NTHREAD_TEMP=',nthread_temp,' NEXCL=',nexcl_temp - write (*,*) 'NTHREAD_TEMP=',nthread_temp,' NEXCL=',nexcl_temp - do i=1,nthread_temp - do j=1,n_ene - ener0(j,nthread+i)=ener(j,nthread+nthread_temp+i) - enddo - enddo - max_time_for_thread_t=ener(1,nthread+2*nthread_temp+1) - ave_time_for_thread_t=ener(2,nthread+2*nthread_temp+1) - write (iout,*) 'MAX_TIME_FOR_THREAD:',max_time_for_thread_t - write (iout,*) 'AVE_TIME_FOR_THREAD:',ave_time_for_thread_t - write (*,*) 'MAX_TIME_FOR_THREAD:',max_time_for_thread_t - write (*,*) 'AVE_TIME_FOR_THREAD:',ave_time_for_thread_t - if (max_time_for_thread_t.gt.max_time_for_thread) - & max_time_for_thread=max_time_for_thread_t - ave_time_for_thread=(nthread*ave_time_for_thread+ - & nthread_temp*ave_time_for_thread_t)/(nthread+nthread_temp) - nthread=nthread+nthread_temp - return - end -#else - subroutine init_task - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.SETUP' - me=0 - myrank=0 - fg_rank=0 - fg_size=1 - nodes=1 - nprocs=1 - call initialize - call openunits - write (iout,'(80(1h*)/a/80(1h*))') - & 'United-residue force field calculation - serial job.' - return - end -#endif diff --git a/source/unres/src_MD-restraints-PM/MREMD.F b/source/unres/src_MD-restraints-PM/MREMD.F deleted file mode 100644 index 34a5343..0000000 --- a/source/unres/src_MD-restraints-PM/MREMD.F +++ /dev/null @@ -1,2112 +0,0 @@ -#ifdef MPI - subroutine MREMD - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.MUCA' - integer ERRCODE - double precision cm(3),L(3),vcm(3) - double precision energia(0:n_ene) - double precision remd_t_bath(maxprocs) - integer iremd_iset(maxprocs) - integer*2 i_index - & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) - double precision remd_ene(0:n_ene+4,maxprocs),t_bath_old - integer iremd_acc(maxprocs),iremd_tot(maxprocs) - integer iremd_acc_usa(maxprocs),iremd_tot_usa(maxprocs) - integer ilen,rstcount - external ilen - character*50 tytul - common /gucio/ cm - integer itime -cold integer nup(0:maxprocs),ndown(0:maxprocs) - integer rep2i(0:maxprocs),ireqi(maxprocs) - integer icache_all(maxprocs) - integer status(MPI_STATUS_SIZE),statusi(MPI_STATUS_SIZE,maxprocs) - logical synflag,end_of_run,file_exist /.false./,ovrtim - real ene_tol /1.0e-5/ - -cdeb imin_itime_old=0 - ntwx_cache=0 - time00=MPI_WTIME() - time01=time00 - if(me.eq.king.or..not.out1file) then - write (iout,*) 'MREMD',nodes,'time before',time00-walltime - write (iout,*) "NREP=",nrep - endif - - synflag=.false. - if (ilen(tmpdir).gt.0 .and. (me.eq.king)) then - call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_mremd.rst") - endif - mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst" - -cd print *,'MREMD',nodes -cd print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep) -cde write (iout,*) "Start MREMD: me",me," t_bath",t_bath - - if(hremd.gt.0) then - nset=hremd - do i=1,nset - mset(i)=1 - enddo - endif - - k=0 - rep2i(k)=-1 - do il=1,max0(nset,1) - do il1=1,max0(mset(il),1) - do i=1,nrep - iremd_acc(i)=0 - iremd_acc_usa(i)=0 - iremd_tot(i)=0 - do j=1,remd_m(i) - i2rep(k)=i - i2set(k)=il - rep2i(i)=k - k=k+1 - i_index(i,j,il,il1)=k - enddo - enddo - enddo - enddo - - if(me.eq.king.or..not.out1file) then - write(iout,*) "i2rep",(i2rep(i),i=0,nodes-1) - write(iout,*) "i2set",(i2set(i),i=0,nodes-1) - write(iout,*) "i,j,il,il1,i_index(i,j,il,il1)" - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - write(iout,*) i,j,il,il1,i_index(i,j,il,il1) - enddo - enddo - enddo - enddo - endif - -c print *,'i2rep',me,i2rep(me) -c print *,'rep2i',(rep2i(i),i=0,nrep) - -cold if (i2rep(me).eq.nrep) then -cold nup(0)=0 -cold else -cold nup(0)=remd_m(i2rep(me)+1) -cold k=rep2i(int(i2rep(me)))+1 -cold do i=1,nup(0) -cold nup(i)=k -cold k=k+1 -cold enddo -cold endif - -cd print '(i4,a4,100i4)',me,' nup',(nup(i),i=0,nup(0)) - -cold if (i2rep(me).eq.1) then -cold ndown(0)=0 -cold else -cold ndown(0)=remd_m(i2rep(me)-1) -cold k=rep2i(i2rep(me)-2)+1 -cold do i=1,ndown(0) -cold ndown(i)=k -cold k=k+1 -cold enddo -cold endif - -cd print '(i4,a6,100i4)',me,' ndown',(ndown(i),i=0,ndown(0)) - - - write (*,*) "Processor",me," rest",rest," - & restart1fie",restart1file - if(rest.and.restart1file) then - if (me.eq.king) - & inquire(file=mremd_rst_name,exist=file_exist) -cd write (*,*) me," Before broadcast: file_exist",file_exist - call MPI_Bcast(file_exist,1,MPI_LOGICAL,king,CG_COMM, - & IERR) -cd write (*,*) me," After broadcast: file_exist",file_exist - if(file_exist) then - if(me.eq.king.or..not.out1file) - & write (iout,*) 'Master is reading restart1file' - call read1restart(i_index) - else - if(me.eq.king.or..not.out1file) - & write (iout,*) 'WARNING : no restart1file' - endif - - if(me.eq.king.or..not.out1file) then - write(iout,*) "i2set",(i2set(i),i=0,nodes-1) - write(iout,*) "i_index" - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - write(iout,*) i,j,il,il1,i_index(i,j,il,il1) - enddo - enddo - enddo - enddo - endif - endif - - if(me.eq.king) then - if (rest.and..not.restart1file) - & inquire(file=mremd_rst_name,exist=file_exist) - if(.not.file_exist.and.rest.and..not.restart1file) - & write(iout,*) 'WARNING : no restart file',mremd_rst_name - IF (rest.and.file_exist.and..not.restart1file) THEN - write (iout,*) 'Master is reading restart file', - & mremd_rst_name - open(irest2,file=mremd_rst_name,status='unknown') - read (irest2,*) - read (irest2,*) (i2rep(i),i=0,nodes-1) - read (irest2,*) - read (irest2,*) (ifirst(i),i=1,remd_m(1)) - do il=1,nodes - read (irest2,*) - read (irest2,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il)) - read (irest2,*) - read (irest2,*) ndowna(0,il), - & (ndowna(i,il),i=1,ndowna(0,il)) - enddo - if(usampl.or.hremd.gt.0) then - read (irest2,*) - read (irest2,*) nset - read (irest2,*) - read (irest2,*) (mset(i),i=1,nset) - read (irest2,*) - read (irest2,*) (i2set(i),i=0,nodes-1) - read (irest2,*) - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - read(irest2,*) (i_index(i,j,il,il1),j=1,remd_m(i)) - enddo - enddo - enddo - - write(iout,*) "i2set",(i2set(i),i=0,nodes-1) - write(iout,*) "i_index" - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - write(iout,*) i,j,il,il1,i_index(i,j,il,il1) - enddo - enddo - enddo - enddo - endif - - close(irest2) - - write (iout,'(a6,1000i5)') "i2rep",(i2rep(i),i=0,nodes-1) - write (iout,'(a6,1000i5)') "ifirst", - & (ifirst(i),i=1,remd_m(1)) - do il=1,nodes - write (iout,'(a6,i4,a1,100i4)') "nupa",il,":", - & (nupa(i,il),i=1,nupa(0,il)) - write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":", - & (ndowna(i,il),i=1,ndowna(0,il)) - enddo - ELSE IF (.not.(rest.and.file_exist)) THEN - do il=1,remd_m(1) - ifirst(il)=il - enddo - - do il=1,nodes - if (i2rep(il-1).eq.nrep) then - nupa(0,il)=0 - else - nupa(0,il)=remd_m(i2rep(il-1)+1) - k=rep2i(int(i2rep(il-1)))+1 - do i=1,nupa(0,il) - nupa(i,il)=k+1 - k=k+1 - enddo - endif - if (i2rep(il-1).eq.1) then - ndowna(0,il)=0 - else - ndowna(0,il)=remd_m(i2rep(il-1)-1) - k=rep2i(i2rep(il-1)-2)+1 - do i=1,ndowna(0,il) - ndowna(i,il)=k+1 - k=k+1 - enddo - endif - enddo - - write (iout,'(a6,100i4)') "ifirst", - & (ifirst(i),i=1,remd_m(1)) - do il=1,nodes - write (iout,'(a6,i4,a1,100i4)') "nupa",il,":", - & (nupa(i,il),i=1,nupa(0,il)) - write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":", - & (ndowna(i,il),i=1,ndowna(0,il)) - enddo - - ENDIF - endif -c -c t_bath=retmin+(retmax-retmin)*me/(nodes-1) - if(.not.(rest.and.file_exist.and.restart1file)) then - if (me .eq. king) then - t_bath=retmin - else - t_bath=retmin+(retmax-retmin)*exp(float(i2rep(me)-nrep)) - endif -cd print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep) - if (remd_tlist) t_bath=remd_t(int(i2rep(me))) - - endif - if(usampl.or.hremd.gt.0) then - iset=i2set(me) - if (hremd.gt.0) call set_hweights(iset) - if(me.eq.king.or..not.out1file) - & write(iout,*) me,"iset=",iset,"t_bath=",t_bath - endif -c - stdfp=dsqrt(2*Rb*t_bath/d_time) - do i=1,ntyp - stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) - enddo - -c print *,'irep',me,t_bath - if (.not.rest) then - if (me.eq.king .or. .not. out1file) - & write (iout,'(a60,f10.5)') "REMD Temperature:",t_bath - call rescale_weights(t_bath) - endif - - -c------copy MD-------------- -c The driver for molecular dynamics subroutines -c------------------------------------------------ - t_MDsetup=0.0d0 - t_langsetup=0.0d0 - t_MD=0.0d0 - t_enegrad=0.0d0 - t_sdsetup=0.0d0 - if(me.eq.king.or..not.out1file) - & write (iout,'(20(1h=),a20,20(1h=))') "MD calculation started" -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif -c Determine the inverse of the inertia matrix. - call setup_MD_matrices -c Initialize MD - call init_MD - if (rest) then - if (me.eq.king .or. .not. out1file) - & write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath - stdfp=dsqrt(2*Rb*t_bath/d_time) - do i=1,ntyp - stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) - enddo - if (lang.gt.0 .and. .not.surfarea) then - do i=nnt,nct-1 - stdforcp(i)=stdfp*dsqrt(gamp) - enddo - do i=nnt,nct - stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i))) - enddo - elseif (lang.gt.0 .and. surfarea ) then - call setup_fricmat - endif - call rescale_weights(t_bath) - endif - -#ifdef MPI - t_MDsetup = MPI_Wtime()-tt0 -#else - t_MDsetup = tcpu()-tt0 -#endif - rstcount=0 -c Entering the MD loop -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif - if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 - call setup_fricmat - if (lang.eq.2) then - call sd_verlet_p_setup - else - call sd_verlet_ciccotti_setup - endif - do i=1,dimen - do j=1,dimen - pfric0_mat(i,j,0)=pfric_mat(i,j) - afric0_mat(i,j,0)=afric_mat(i,j) - vfric0_mat(i,j,0)=vfric_mat(i,j) - prand0_mat(i,j,0)=prand_mat(i,j) - vrand0_mat1(i,j,0)=vrand_mat1(i,j) - vrand0_mat2(i,j,0)=vrand_mat2(i,j) - enddo - enddo - flag_stoch(0)=.true. - do i=1,maxflag_stoch - flag_stoch(i)=.false. - enddo -#else - write (iout,*) - & "LANG=2 or 3 NOT SUPPORTED. Recompile without -DLANG0" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop -#endif - else if (lang.eq.1 .or. lang.eq.4) then - call setup_fricmat - endif - time00=MPI_WTIME() - if (me.eq.king .or. .not. out1file) - & write(iout,*) 'Setup time',time00-walltime -ctime call flush(iout) -#ifdef MPI - t_langsetup=MPI_Wtime()-tt0 - tt0=MPI_Wtime() -#else - t_langsetup=tcpu()-tt0 - tt0=tcpu() -#endif - itime=0 - end_of_run=.false. - do while(.not.end_of_run) - itime=itime+1 - if(itime.eq.n_timestep.and.me.eq.king) end_of_run=.true. - if(mremdsync.and.itime.eq.n_timestep) end_of_run=.true. - rstcount=rstcount+1 - if (lang.gt.0 .and. surfarea .and. - & mod(itime,reset_fricmat).eq.0) then - if (lang.eq.2 .or. lang.eq.3) then -#ifndef LANG0 - call setup_fricmat - if (lang.eq.2) then - call sd_verlet_p_setup - else - call sd_verlet_ciccotti_setup - endif - do i=1,dimen - do j=1,dimen - pfric0_mat(i,j,0)=pfric_mat(i,j) - afric0_mat(i,j,0)=afric_mat(i,j) - vfric0_mat(i,j,0)=vfric_mat(i,j) - prand0_mat(i,j,0)=prand_mat(i,j) - vrand0_mat1(i,j,0)=vrand_mat1(i,j) - vrand0_mat2(i,j,0)=vrand_mat2(i,j) - enddo - enddo - flag_stoch(0)=.true. - do i=1,maxflag_stoch - flag_stoch(i)=.false. - enddo -#endif - else if (lang.eq.1 .or. lang.eq.4) then - call setup_fricmat - endif - write (iout,'(a,i10)') - & "Friction matrix reset based on surface area, itime",itime - endif - if (reset_vel .and. tbf .and. lang.eq.0 - & .and. mod(itime,count_reset_vel).eq.0) then - call random_vel - if (me.eq.king .or. .not. out1file) - & write(iout,'(a,f20.2)') - & "Velocities reset to random values, time",totT - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=d_t(j,i) - enddo - enddo - endif - if (reset_moment .and. mod(itime,count_reset_moment).eq.0) then - call inertia_tensor - call vcm_vel(vcm) - do j=1,3 - d_t(j,0)=d_t(j,0)-vcm(j) - enddo - call kinetic(EK) - kinetic_T=2.0d0/(dimen3*Rb)*EK - scalfac=dsqrt(T_bath/kinetic_T) -cd write(iout,'(a,f20.2)') "Momenta zeroed out, time",totT - do i=0,2*nres - do j=1,3 - d_t_old(j,i)=scalfac*d_t(j,i) - enddo - enddo - endif - if (lang.ne.4) then - if (RESPA) then -c Time-reversible RESPA algorithm -c (Tuckerman et al., J. Chem. Phys., 97, 1990, 1992) - call RESPA_step(itime) - else -c Variable time step algorithm. - call velverlet_step(itime) - endif - else -#ifdef BROWN - call brown_step(itime) -#else - print *,"Brown dynamics not here!" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop -#endif - endif - if(hmc.gt.0 .and. mod(itime,hmc).eq.0) then - call statout(itime) - call hmc_test(itime) - endif - if(ntwe.ne.0) then - if (mod(itime,ntwe).eq.0) call statout(itime) - endif - if (mod(itime,ntwx).eq.0.and..not.traj1file) then - write (tytul,'("time",f8.2," temp",f8.1)') totT,t_bath - if(mdpdb) then - call pdbout(potE,tytul,ipdb) - else - call cartout(totT) - endif - endif - if (mod(itime,ntwx).eq.0.and.traj1file) then - if(ntwx_cache.lt.max_cache_traj_use) then - ntwx_cache=ntwx_cache+1 - else - if (max_cache_traj_use.ne.1) - & print *,itime,"processor ",me," over cache ",ntwx_cache - do i=1,ntwx_cache-1 - - totT_cache(i)=totT_cache(i+1) - EK_cache(i)=EK_cache(i+1) - potE_cache(i)=potE_cache(i+1) - t_bath_cache(i)=t_bath_cache(i+1) - Uconst_cache(i)=Uconst_cache(i+1) - iset_cache(i)=iset_cache(i+1) - - do ii=1,nfrag - qfrag_cache(ii,i)=qfrag_cache(ii,i+1) - enddo - do ii=1,npair - qpair_cache(ii,i)=qpair_cache(ii,i+1) - enddo - do ii=1,nfrag_back - utheta_cache(ii,i)=utheta_cache(ii,i+1) - ugamma_cache(ii,i)=ugamma_cache(ii,i+1) - uscdiff_cache(ii,i)=uscdiff_cache(ii,i+1) - enddo - - - do ii=1,nres*2 - do j=1,3 - c_cache(j,ii,i)=c_cache(j,ii,i+1) - enddo - enddo - enddo - endif - - totT_cache(ntwx_cache)=totT - EK_cache(ntwx_cache)=EK - potE_cache(ntwx_cache)=potE - t_bath_cache(ntwx_cache)=t_bath - Uconst_cache(ntwx_cache)=Uconst - iset_cache(ntwx_cache)=iset - - do i=1,nfrag - qfrag_cache(i,ntwx_cache)=qfrag(i) - enddo - do i=1,npair - qpair_cache(i,ntwx_cache)=qpair(i) - enddo - do i=1,nfrag_back - utheta_cache(i,ntwx_cache)=utheta(i) - ugamma_cache(i,ntwx_cache)=ugamma(i) - uscdiff_cache(i,ntwx_cache)=uscdiff(i) - enddo - - do i=1,nres*2 - do j=1,3 - c_cache(j,i,ntwx_cache)=c(j,i) - enddo - enddo - - endif - if ((rstcount.eq.1000.or.itime.eq.n_timestep) - & .and..not.restart1file) then - - if(me.eq.king) then - open(irest1,file=mremd_rst_name,status='unknown') - write (irest1,*) "i2rep" - write (irest1,*) (i2rep(i),i=0,nodes-1) - write (irest1,*) "ifirst" - write (irest1,*) (ifirst(i),i=1,remd_m(1)) - do il=1,nodes - write (irest1,*) "nupa",il - write (irest1,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il)) - write (irest1,*) "ndowna",il - write (irest1,*) ndowna(0,il), - & (ndowna(i,il),i=1,ndowna(0,il)) - enddo - if(usampl.or.hremd.gt.0) then - write (irest1,*) "nset" - write (irest1,*) nset - write (irest1,*) "mset" - write (irest1,*) (mset(i),i=1,nset) - write (irest1,*) "i2set" - write (irest1,*) (i2set(i),i=0,nodes-1) - write (irest1,*) "i_index" - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - write(irest1,*) (i_index(i,j,il,il1),j=1,remd_m(i)) - enddo - enddo - enddo - - endif - close(irest1) - endif - open(irest2,file=rest2name,status='unknown') - write(irest2,*) totT,EK,potE,totE,t_bath - do i=1,2*nres - write (irest2,'(3e15.5)') (d_t(j,i),j=1,3) - enddo - do i=1,2*nres - write (irest2,'(3e15.5)') (dc(j,i),j=1,3) - enddo - if(usampl.or.hremd.gt.0) then - write (irest2,*) iset - endif - close(irest2) - rstcount=0 - endif - -c REMD - exchange -c forced synchronization - if (mod(itime,i_sync_step).eq.0 .and. me.ne.king - & .and. .not. mremdsync) then - synflag=.false. - call mpi_iprobe(0,101,CG_COMM,synflag,status,ierr) - if (synflag) then - call mpi_recv(itime_master, 1, MPI_INTEGER, - & 0,101,CG_COMM, status, ierr) - call mpi_barrier(CG_COMM, ierr) -cdeb if (out1file.or.traj1file) then -cdeb call mpi_gather(itime,1,mpi_integer, -cdeb & icache_all,1,mpi_integer,king, -cdeb & CG_COMM,ierr) - if(traj1file) - & call mpi_gather(ntwx_cache,1,mpi_integer, - & icache_all,1,mpi_integer,king, - & CG_COMM,ierr) - if (.not.out1file) - & write(iout,*) 'REMD synchro at',itime_master,itime - if (itime_master.ge.n_timestep .or. ovrtim()) - & end_of_run=.true. -ctime call flush(iout) - endif - endif - -c REMD - exchange - if ((mod(itime,nstex).eq.0.and.me.eq.king - & .or.end_of_run.and.me.eq.king ) - & .and. .not. mremdsync ) then - synflag=.true. - time01_=MPI_WTIME() - do i=1,nodes-1 - call mpi_isend(itime,1,MPI_INTEGER,i,101, - & CG_COMM, ireqi(i), ierr) -cd write(iout,*) 'REMD synchro with',i -cd call flush(iout) - enddo - call mpi_waitall(nodes-1,ireqi,statusi,ierr) - call mpi_barrier(CG_COMM, ierr) - time01=MPI_WTIME() - write(iout,*) 'REMD synchro at',itime,'time=',time01-time01_ - if (out1file.or.traj1file) then -cdeb call mpi_gather(itime,1,mpi_integer, -cdeb & itime_all,1,mpi_integer,king, -cdeb & CG_COMM,ierr) -cdeb write(iout,'(a19,8000i8)') ' REMD synchro itime', -cdeb & (itime_all(i),i=1,nodes) - if(traj1file) then -cdeb imin_itime=itime_all(1) -cdeb do i=2,nodes -cdeb if(itime_all(i).lt.imin_itime) imin_itime=itime_all(i) -cdeb enddo -cdeb ii_write=(imin_itime-imin_itime_old)/ntwx -cdeb imin_itime_old=int(imin_itime/ntwx)*ntwx -cdeb write(iout,*) imin_itime,imin_itime_old,ii_write - call mpi_gather(ntwx_cache,1,mpi_integer, - & icache_all,1,mpi_integer,king, - & CG_COMM,ierr) -c write(iout,'(a19,8000i8)') ' ntwx_cache', -c & (icache_all(i),i=1,nodes) - ii_write=icache_all(1) - do i=2,nodes - if(icache_all(i).lt.ii_write) ii_write=icache_all(i) - enddo -c write(iout,*) "MIN ii_write=",ii_write - endif - endif -ctime call flush(iout) - endif - if(mremdsync .and. mod(itime,nstex).eq.0) then - synflag=.true. - if (me.eq.king .or. .not. out1file) - & write(iout,*) 'REMD synchro at',itime - - if(traj1file) then - call mpi_gather(ntwx_cache,1,mpi_integer, - & icache_all,1,mpi_integer,king, - & CG_COMM,ierr) - if (me.eq.king) then - write(iout,'(a19,8000i8)') ' ntwx_cache', - & (icache_all(i),i=1,nodes) - ii_write=icache_all(1) - do i=2,nodes - if(icache_all(i).lt.ii_write) ii_write=icache_all(i) - enddo - write(iout,*) "MIN ii_write=",ii_write - endif - endif -ctest call flush(iout) - endif - if (synflag) then -c Update the time safety limiy - if (time001-time00.gt.safety) then - safety=time001-time00+600 - if (me.eq.king .or. .not. out1file) - & write (iout,*) "****** SAFETY increased to",safety," s" - endif - if (ovrtim()) end_of_run=.true. - endif - if(synflag.and..not.end_of_run) then - time02=MPI_WTIME() - synflag=.false. - -c write(iout,*) 'REMD before',me,t_bath - -c call mpi_gather(t_bath,1,mpi_double_precision, -c & remd_t_bath,1,mpi_double_precision,king, -c & CG_COMM,ierr) - potEcomp(n_ene+1)=t_bath - t_bath_old=t_bath - if (usampl) then - potEcomp(n_ene+2)=iset - if (iset.lt.nset) then - i_set_temp=iset - iset=iset+1 - call EconstrQ - potEcomp(n_ene+3)=Uconst - iset=i_set_temp - endif - if (iset.gt.1) then - i_set_temp=iset - iset=iset-1 - call EconstrQ - potEcomp(n_ene+4)=Uconst - iset=i_set_temp - endif - endif - if(hremd.gt.0) potEcomp(n_ene+2)=iset - call mpi_gather(potEcomp(0),n_ene+5,mpi_double_precision, - & remd_ene(0,1),n_ene+5,mpi_double_precision,king, - & CG_COMM,ierr) - if(lmuca) then - call mpi_gather(elow,1,mpi_double_precision, - & elowi,1,mpi_double_precision,king, - & CG_COMM,ierr) - call mpi_gather(ehigh,1,mpi_double_precision, - & ehighi,1,mpi_double_precision,king, - & CG_COMM,ierr) - endif - - time03=MPI_WTIME() - if (me.eq.king .or. .not. out1file) then - write(iout,*) 'REMD gather times=',time03-time01 - & ,time03-time02 - endif - - if (restart1file) call write1rst(i_index) - - time04=MPI_WTIME() - if (me.eq.king .or. .not. out1file) then - write(iout,*) 'REMD writing rst time=',time04-time03 - endif - - if (traj1file) call write1traj -cd debugging -cdeb call mpi_gather(ntwx_cache,1,mpi_integer, -cdeb & icache_all,1,mpi_integer,king, -cdeb & CG_COMM,ierr) -cdeb write(iout,'(a19,8000i8)') ' ntwx_cache after traj1file', -cdeb & (icache_all(i),i=1,nodes) -cd end - - - time05=MPI_WTIME() - if (me.eq.king .or. .not. out1file) then - write(iout,*) 'REMD writing traj time=',time05-time04 -ctime call flush(iout) - endif - - - if (me.eq.king) then - do i=1,nodes - remd_t_bath(i)=remd_ene(n_ene+1,i) - iremd_iset(i)=remd_ene(n_ene+2,i) - enddo -#ifdef DEBUG - if(lmuca) then -co write(iout,*) 'REMD exchange temp,ene,elow,ehigh' - do i=1,nodes - write(iout,'(i4,4f12.5)') i,remd_t_bath(i),remd_ene(0,i), - & elowi(i),ehighi(i) - enddo - else - write(iout,*) 'REMD exchange temp,ene' - do i=1,nodes - write(iout,'(i4,2f12.5)') i,remd_t_bath(i),remd_ene(0,i) - write(iout,'(6f12.5)') (remd_ene(j,i),j=1,n_ene) - enddo - endif -#endif -c------------------------------------- - IF(.not.usampl.and.hremd.eq.0) THEN -#ifdef DEBUG - write (iout,*) "Enter exchnge, remd_m",remd_m(1), - & " nodes",nodes -ctime call flush(iout) - write (iout,*) "remd_m(1)",remd_m(1) -#endif - do irr=1,remd_m(1) - i=ifirst(iran_num(1,remd_m(1))) -#ifdef DEBUG - write (iout,*) "i",i -#endif -ctime call flush(iout) - - do ii=1,nodes-1 - -#ifdef DEBUG - write (iout,*) "i",i," nupa(0,i)",int(nupa(0,i)) -#endif - if(i.gt.0.and.nupa(0,i).gt.0) then - iex=i -c if (i.eq.1 .and. int(nupa(0,i)).eq.1) then -c write (iout,*) -c & "CHUJ ABSOLUTNY!!! No way to sample a distinct replica in MREMD" -c call flush(iout) -c call MPI_Abort(MPI_COMM_WORLD,ERRCODE,ierr) -c endif -c do while (iex.eq.i) -c write (iout,*) "upper",nupa(int(nupa(0,i)),i) - iex=nupa(iran_num(1,int(nupa(0,i))),i) -c enddo -c write (iout,*) "nupa(0,i)",nupa(0,i)," iex",iex - if (lmuca) then - call muca_delta(remd_t_bath,remd_ene,i,iex,delta) - else -c Swap temperatures between conformations i and iex with recalculating the free energies -c following temperature changes. - ene_iex_iex=remd_ene(0,iex) - ene_i_i=remd_ene(0,i) -c write (iout,*) "i",i," ene_i_i",ene_i_i, -c & " iex",iex," ene_iex_iex",ene_iex_iex -c write (iout,*) "rescaling weights with temperature", -c & remd_t_bath(i) -c call flush(iout) - call rescale_weights(remd_t_bath(i)) - -c write (iout,*) "0,iex",remd_t_bath(i) -c call enerprint(remd_ene(0,iex)) - - call sum_energy(remd_ene(0,iex),.false.) - ene_iex_i=remd_ene(0,iex) -c write (iout,*) "ene_iex_i",remd_ene(0,iex) - -c write (iout,*) "0,i",remd_t_bath(i) -c call enerprint(remd_ene(0,i)) - - call sum_energy(remd_ene(0,i),.false.) -c write (iout,*) "ene_i_i",remd_ene(0,i) -c call flush(iout) -c write (iout,*) "rescaling weights with temperature", -c & remd_t_bath(iex) - if (abs(ene_i_i-remd_ene(0,i)).gt.ene_tol) then - write (iout,*) "ERROR: inconsistent energies:",i, - & ene_i_i,remd_ene(0,i) - endif - call rescale_weights(remd_t_bath(iex)) - -c write (iout,*) "0,i",remd_t_bath(iex) -c call enerprint(remd_ene(0,i)) - - call sum_energy(remd_ene(0,i),.false.) -c write (iout,*) "ene_i_iex",remd_ene(0,i) -c call flush(iout) - ene_i_iex=remd_ene(0,i) - -c write (iout,*) "0,iex",remd_t_bath(iex) -c call enerprint(remd_ene(0,iex)) - - call sum_energy(remd_ene(0,iex),.false.) - if (abs(ene_iex_iex-remd_ene(0,iex)).gt.ene_tol) then - write (iout,*) "ERROR: inconsistent energies:",iex, - & ene_iex_iex,remd_ene(0,iex) - endif -c write (iout,*) "ene_iex_iex",remd_ene(0,iex) -c write (iout,*) "i",i," iex",iex -c write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i, -c & " ene_i_iex",ene_i_iex, -c & " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex -c call flush(iout) - delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))- - & (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i)) - delta=-delta -c write(iout,*) 'delta',delta -c delta=(remd_t_bath(i)-remd_t_bath(iex))* -c & (remd_ene(i)-remd_ene(iex))/Rb/ -c & (remd_t_bath(i)*remd_t_bath(iex)) - endif - if (delta .gt. 50.0d0) then - delta=0.0d0 - else -#ifdef OSF - if(isnan(delta))then - delta=0.0d0 - else if (delta.lt.-50.0d0) then - delta=dexp(50.0d0) - else - delta=dexp(-delta) - endif -#else - delta=dexp(-delta) -#endif - endif - iremd_tot(int(i2rep(i-1)))=iremd_tot(int(i2rep(i-1)))+1 - xxx=ran_number(0.0d0,1.0d0) -c write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx -c call flush(iout) - if (delta .gt. xxx) then - tmp=remd_t_bath(i) - remd_t_bath(i)=remd_t_bath(iex) - remd_t_bath(iex)=tmp - remd_ene(0,i)=ene_i_iex - remd_ene(0,iex)=ene_iex_i - if(lmuca) then - tmp=elowi(i) - elowi(i)=elowi(iex) - elowi(iex)=tmp - tmp=ehighi(i) - ehighi(i)=ehighi(iex) - ehighi(iex)=tmp - endif - - - do k=0,nodes - itmp=nupa(k,i) - nupa(k,i)=nupa(k,iex) - nupa(k,iex)=itmp - itmp=ndowna(k,i) - ndowna(k,i)=ndowna(k,iex) - ndowna(k,iex)=itmp - enddo - do il=1,nodes - if (ifirst(il).eq.i) ifirst(il)=iex - do k=1,nupa(0,il) - if (nupa(k,il).eq.i) then - nupa(k,il)=iex - elseif (nupa(k,il).eq.iex) then - nupa(k,il)=i - endif - enddo - do k=1,ndowna(0,il) - if (ndowna(k,il).eq.i) then - ndowna(k,il)=iex - elseif (ndowna(k,il).eq.iex) then - ndowna(k,il)=i - endif - enddo - enddo - - iremd_acc(int(i2rep(i-1)))=iremd_acc(int(i2rep(i-1)))+1 - itmp=i2rep(i-1) - i2rep(i-1)=i2rep(iex-1) - i2rep(iex-1)=itmp - -c write(iout,*) 'exchange',i,iex -c write (iout,'(a8,100i4)') "@ ifirst", -c & (ifirst(k),k=1,remd_m(1)) -c do il=1,nodes -c write (iout,'(a8,i4,a1,100i4)') "@ nupa",il,":", -c & (nupa(k,il),k=1,nupa(0,il)) -c write (iout,'(a8,i4,a1,100i4)') "@ ndowna",il,":", -c & (ndowna(k,il),k=1,ndowna(0,il)) -c enddo -c call flush(iout) - - else - remd_ene(0,iex)=ene_iex_iex - remd_ene(0,i)=ene_i_i - i=iex - endif - endif - enddo - enddo -cd write (iout,*) "exchange completed" -cd call flush(iout) - ELSEIF (usampl) THEN - do ii=1,nodes -cd write(iout,*) "########",ii - - i_temp=iran_num(1,nrep) - i_mult=iran_num(1,remd_m(i_temp)) - i_iset=iran_num(1,nset) - i_mset=iran_num(1,mset(i_iset)) - i=i_index(i_temp,i_mult,i_iset,i_mset) - -cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset - - if(t_exchange_only)then - i_dir=1 - else - i_dir=iran_num(1,3) - endif -cd write(iout,*) "i_dir=",i_dir - - if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then - - i_temp1=i_temp+1 - i_mult1=iran_num(1,remd_m(i_temp1)) - i_iset1=i_iset - i_mset1=iran_num(1,mset(i_iset1)) - iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - - elseif(i_dir.eq.2 .and. mset(i_iset+1).gt.0)then - - i_temp1=i_temp - i_mult1=iran_num(1,remd_m(i_temp1)) - i_iset1=i_iset+1 - i_mset1=iran_num(1,mset(i_iset1)) - iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - econstr_temp_i=remd_ene(20,i) - econstr_temp_iex=remd_ene(20,iex) - remd_ene(20,i)=remd_ene(n_ene+3,i) - remd_ene(20,iex)=remd_ene(n_ene+4,iex) - - elseif(remd_m(i_temp+1).gt.0.and.mset(i_iset+1).gt.0)then - - i_temp1=i_temp+1 - i_mult1=iran_num(1,remd_m(i_temp1)) - i_iset1=i_iset+1 - i_mset1=iran_num(1,mset(i_iset1)) - iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - econstr_temp_i=remd_ene(20,i) - econstr_temp_iex=remd_ene(20,iex) - remd_ene(20,i)=remd_ene(n_ene+3,i) - remd_ene(20,iex)=remd_ene(n_ene+4,iex) - - else - goto 444 - endif - -cd write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1 -ctime call flush(iout) - -c Swap temperatures between conformations i and iex with recalculating the free energies -c following temperature changes. - ene_iex_iex=remd_ene(0,iex) - ene_i_i=remd_ene(0,i) -co write (iout,*) "rescaling weights with temperature", -co & remd_t_bath(i) - call rescale_weights(remd_t_bath(i)) - - call sum_energy(remd_ene(0,iex),.false.) - ene_iex_i=remd_ene(0,iex) -cd write (iout,*) "ene_iex_i",remd_ene(0,iex) -c call sum_energy(remd_ene(0,i),.false.) -cd write (iout,*) "ene_i_i",remd_ene(0,i) -c write (iout,*) "rescaling weights with temperature", -c & remd_t_bath(iex) -c if (real(ene_i_i).ne.real(remd_ene(0,i))) then -c write (iout,*) "ERROR: inconsistent energies:",i, -c & ene_i_i,remd_ene(0,i) -c endif - call rescale_weights(remd_t_bath(iex)) - call sum_energy(remd_ene(0,i),.false.) -cd write (iout,*) "ene_i_iex",remd_ene(0,i) - ene_i_iex=remd_ene(0,i) -c call sum_energy(remd_ene(0,iex),.false.) -c if (real(ene_iex_iex).ne.real(remd_ene(0,iex))) then -c write (iout,*) "ERROR: inconsistent energies:",iex, -c & ene_iex_iex,remd_ene(0,iex) -c endif -cd write (iout,*) "ene_iex_iex",remd_ene(0,iex) -c write (iout,*) "i",i," iex",iex -cd write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i, -cd & " ene_i_iex",ene_i_iex, -cd & " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex - delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))- - & (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i)) - delta=-delta -cd write(iout,*) 'delta',delta -c delta=(remd_t_bath(i)-remd_t_bath(iex))* -c & (remd_ene(i)-remd_ene(iex))/Rb/ -c & (remd_t_bath(i)*remd_t_bath(iex)) - if (delta .gt. 50.0d0) then - delta=0.0d0 - else - delta=dexp(-delta) - endif - if (i_dir.eq.1.or.i_dir.eq.3) - & iremd_tot(int(i2rep(i-1)))=iremd_tot(int(i2rep(i-1)))+1 - if (i_dir.eq.2.or.i_dir.eq.3) - & iremd_tot_usa(int(i2set(i-1)))= - & iremd_tot_usa(int(i2set(i-1)))+1 - xxx=ran_number(0.0d0,1.0d0) -cd write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx - if (delta .gt. xxx) then - tmp=remd_t_bath(i) - remd_t_bath(i)=remd_t_bath(iex) - remd_t_bath(iex)=tmp - - itmp=iremd_iset(i) - iremd_iset(i)=iremd_iset(iex) - iremd_iset(iex)=itmp - - remd_ene(0,i)=ene_i_iex - remd_ene(0,iex)=ene_iex_i - - if (i_dir.eq.1.or.i_dir.eq.3) - & iremd_acc(int(i2rep(i-1)))=iremd_acc(int(i2rep(i-1)))+1 - - itmp=i2rep(i-1) - i2rep(i-1)=i2rep(iex-1) - i2rep(iex-1)=itmp - - if (i_dir.eq.2.or.i_dir.eq.3) - & iremd_acc_usa(int(i2set(i-1)))= - & iremd_acc_usa(int(i2set(i-1)))+1 - - itmp=i2set(i-1) - i2set(i-1)=i2set(iex-1) - i2set(iex-1)=itmp - - itmp=i_index(i_temp,i_mult,i_iset,i_mset) - i_index(i_temp,i_mult,i_iset,i_mset)= - & i_index(i_temp1,i_mult1,i_iset1,i_mset1) - i_index(i_temp1,i_mult1,i_iset1,i_mset1)=itmp - - else - remd_ene(0,iex)=ene_iex_iex - remd_ene(0,i)=ene_i_i - remd_ene(20,iex)=econstr_temp_iex - remd_ene(20,i)=econstr_temp_i - endif - -cd do il=1,nset -cd do il1=1,mset(il) -cd do i=1,nrep -cd do j=1,remd_m(i) -cd write(iout,*) i,j,il,il1,i_index(i,j,il,il1) -cd enddo -cd enddo -cd enddo -cd enddo - - 444 continue - - enddo - - ELSEIF (hremd.gt.0) THEN - do ii=1,nodes -cd write(iout,*) "########",ii - - i_temp=iran_num(1,nrep) - i_mult=iran_num(1,remd_m(i_temp)) - i_iset=iran_num(1,nset) - i_mset=1 - i=i_index(i_temp,i_mult,i_iset,i_mset) - -cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset - - if(t_exchange_only)then - i_dir=1 - else - i_dir=iran_num(1,3) - endif - -cd write(iout,*) "i_dir=",i_dir - - if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then - - i_temp1=i_temp+1 - i_mult1=iran_num(1,remd_m(i_temp1)) - i_iset1=i_iset - i_mset1=1 - iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - - elseif(i_dir.eq.2)then - - i_temp1=i_temp - i_mult1=iran_num(1,remd_m(i_temp1)) - i_iset1=iran_num(1,hremd) - do while(i_iset1.eq.i_iset) - i_iset1=iran_num(1,hremd) - enddo - i_mset1=1 - iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - - elseif(remd_m(i_temp+1).gt.0)then - - i_temp1=i_temp+1 - i_mult1=iran_num(1,remd_m(i_temp1)) - i_iset1=iran_num(1,hremd) - do while(i_iset1.eq.i_iset) - i_iset1=iran_num(1,hremd) - enddo - i_mset1=1 - iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - - else - goto 445 - endif - -cd write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1 -ctime call flush(iout) - -c Swap temperatures between conformations i and iex with recalculating the free energies -c following temperature changes. - ene_iex_iex=remd_ene(0,iex) - ene_i_i=remd_ene(0,i) - - call set_hweights(i_iset) - call rescale_weights(remd_t_bath(i)) - call sum_energy(remd_ene(0,iex),.false.) - ene_iex_i=remd_ene(0,iex) - - call set_hweights(i_iset1) - call rescale_weights(remd_t_bath(iex)) - call sum_energy(remd_ene(0,i),.false.) - ene_i_iex=remd_ene(0,i) - -cd write(iout,*) ene_iex_iex,ene_i_i,ene_iex_i,ene_i_iex - - delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))- - & (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i)) - delta=-delta - - if (delta .gt. 50.0d0) then - delta=0.0d0 - else - delta=dexp(-delta) - endif - - if (i_dir.eq.1.or.i_dir.eq.3) - & iremd_tot(int(i2rep(i-1)))=iremd_tot(int(i2rep(i-1)))+1 - if (i_dir.eq.2.or.i_dir.eq.3) - & iremd_tot_usa(int(i2set(i-1)))= - & iremd_tot_usa(int(i2set(i-1)))+1 - xxx=ran_number(0.0d0,1.0d0) -cd write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx - if (delta .gt. xxx) then - -cd write (iout,*) "exchange" - tmp=remd_t_bath(i) - remd_t_bath(i)=remd_t_bath(iex) - remd_t_bath(iex)=tmp - - itmp=iremd_iset(i) - iremd_iset(i)=iremd_iset(iex) - iremd_iset(iex)=itmp - - remd_ene(0,i)=ene_i_iex - remd_ene(0,iex)=ene_iex_i - - if (i_dir.eq.1.or.i_dir.eq.3) - & iremd_acc(int(i2rep(i-1)))=iremd_acc(int(i2rep(i-1)))+1 - - itmp=i2rep(i-1) - i2rep(i-1)=i2rep(iex-1) - i2rep(iex-1)=itmp - - if (i_dir.eq.2.or.i_dir.eq.3) - & iremd_acc_usa(int(i2set(i-1)))= - & iremd_acc_usa(int(i2set(i-1)))+1 - - itmp=i2set(i-1) - i2set(i-1)=i2set(iex-1) - i2set(iex-1)=itmp - - itmp=i_index(i_temp,i_mult,i_iset,i_mset) - i_index(i_temp,i_mult,i_iset,i_mset)= - & i_index(i_temp1,i_mult1,i_iset1,i_mset1) - i_index(i_temp1,i_mult1,i_iset1,i_mset1)=itmp - -cd do il=1,nset -cd do il1=1,mset(il) -cd do i=1,nrep -cd do j=1,remd_m(i) -cd write(iout,*) i,j,il,il1,i_index(i,j,il,il1) -cd enddo -cd enddo -cd enddo -cd enddo - - else - remd_ene(0,iex)=ene_iex_iex - remd_ene(0,i)=ene_i_i - endif - - - - 445 continue - - enddo - - ENDIF - -c------------------------------------- - write (iout,*) "NREP",nrep - do i=1,nrep - if(iremd_tot(i).ne.0) - & write(iout,'(a3,i4,2f12.5,i5)') 'ACC',i,remd_t(i) - & ,iremd_acc(i)/(1.0*iremd_tot(i)),iremd_tot(i) - enddo - - if(usampl) then - do i=1,nset - if(iremd_tot_usa(i).ne.0) - & write(iout,'(a10,i4,f12.5,i8)') 'ACC_usampl',i, - & iremd_acc_usa(i)/(1.0*iremd_tot_usa(i)),iremd_tot_usa(i) - enddo - endif - - if(hremd.gt.0) then - do i=1,nset - if(iremd_tot_usa(i).ne.0) - & write(iout,'(a10,i4,f12.5,i8)') 'ACC_hremd',i, - & iremd_acc_usa(i)/(1.0*iremd_tot_usa(i)),iremd_tot_usa(i) - enddo - endif - - -ctime call flush(iout) - -cd write (iout,'(a6,100i4)') "ifirst", -cd & (ifirst(i),i=1,remd_m(1)) -cd do il=1,nodes -cd write (iout,'(a5,i4,a1,100i4)') "nup",il,":", -cd & (nupa(i,il),i=1,nupa(0,il)) -cd write (iout,'(a5,i4,a1,100i4)') "ndown",il,":", -cd & (ndowna(i,il),i=1,ndowna(0,il)) -cd enddo - endif - - time06=MPI_WTIME() -cd write (iout,*) "Before scatter" -cd call flush(iout) - call mpi_scatter(remd_t_bath,1,mpi_double_precision, - & t_bath,1,mpi_double_precision,king, - & CG_COMM,ierr) -cd write (iout,*) "After scatter" -cd call flush(iout) - if(usampl.or.hremd.gt.0) - & call mpi_scatter(iremd_iset,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - - time07=MPI_WTIME() - if (me.eq.king .or. .not. out1file) then - write(iout,*) 'REMD scatter time=',time07-time06 - endif - - if(lmuca) then - call mpi_scatter(elowi,1,mpi_double_precision, - & elow,1,mpi_double_precision,king, - & CG_COMM,ierr) - call mpi_scatter(ehighi,1,mpi_double_precision, - & ehigh,1,mpi_double_precision,king, - & CG_COMM,ierr) - endif - - if(hremd.gt.0) call set_hweights(iset) - call rescale_weights(t_bath) -co write (iout,*) "Processor",me, -co & " rescaling weights with temperature",t_bath - - stdfp=dsqrt(2*Rb*t_bath/d_time) - do i=1,ntyp - stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) - enddo - if (lang.gt.0) then - do i=nnt,nct-1 - stdforcp(i)=stdforcp(i)*sqrt(t_bath/t_bath_old) - enddo - do i=nnt,nct - stdforcsc(i)=stdforcsc(i)*sqrt(t_bath/t_bath_old) - enddo - endif -cde write(iout,*) 'REMD after',me,t_bath - time08=MPI_WTIME() - if (me.eq.king .or. .not. out1file) then - write(iout,*) 'REMD exchange time=',time08-time02 -ctime call flush(iout) - endif - endif - enddo - - if (restart1file) then - if (me.eq.king .or. .not. out1file) - & write(iout,*) 'writing restart at the end of run' - call write1rst(i_index) - endif - - if (traj1file) call write1traj -cd debugging -cdeb call mpi_gather(ntwx_cache,1,mpi_integer, -cdeb & icache_all,1,mpi_integer,king, -cdeb & CG_COMM,ierr) -cdeb write(iout,'(a40,8000i8)') -cdeb & ' ntwx_cache after traj1file at the end', -cdeb & (icache_all(i),i=1,nodes) -cd end - - -#ifdef MPI - t_MD=MPI_Wtime()-tt0 -#else - t_MD=tcpu()-tt0 -#endif - if (me.eq.king .or. .not. out1file) then - write (iout,'(//35(1h=),a10,35(1h=)/10(/a40,1pe15.5))') - & ' Timing ', - & 'MD calculations setup:',t_MDsetup, - & 'Energy & gradient evaluation:',t_enegrad, - & 'Stochastic MD setup:',t_langsetup, - & 'Stochastic MD step setup:',t_sdsetup, - & 'MD steps:',t_MD - write (iout,'(/28(1h=),a25,27(1h=))') - & ' End of MD calculation ' - if(hmc.gt.0) write (iout,*) 'HMC acceptance ratio', - & n_timestep*1.0d0/hmc/hmc_acc - endif - return - end - -c----------------------------------------------------------------------- - subroutine write1rst(i_index) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.SBRIDGE' - include 'COMMON.INTERACT' - - real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), - & d_restart2(3,2*maxres*maxprocs) - real t5_restart1(5) - integer iret,itmp - integer*2 i_index - & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) - common /przechowalnia/ d_restart1,d_restart2 - - t5_restart1(1)=totT - t5_restart1(2)=EK - t5_restart1(3)=potE - t5_restart1(4)=t_bath - t5_restart1(5)=Uconst - - call mpi_gather(t5_restart1,5,mpi_real, - & t_restart1,5,mpi_real,king,CG_COMM,ierr) - - - do i=1,2*nres - do j=1,3 - r_d(j,i)=d_t(j,i) - enddo - enddo - call mpi_gather(r_d,3*2*nres,mpi_real, - & d_restart1,3*2*nres,mpi_real,king, - & CG_COMM,ierr) - - - do i=1,2*nres - do j=1,3 - r_d(j,i)=dc(j,i) - enddo - enddo - call mpi_gather(r_d,3*2*nres,mpi_real, - & d_restart2,3*2*nres,mpi_real,king, - & CG_COMM,ierr) - - if(me.eq.king) then -#ifdef AIX - call xdrfopen_(ixdrf,mremd_rst_name, "w", iret) - do i=0,nodes-1 - call xdrfint_(ixdrf, i2rep(i), iret) - enddo - do i=1,remd_m(1) - call xdrfint_(ixdrf, ifirst(i), iret) - enddo - do il=1,nodes - do i=0,nupa(0,il) - call xdrfint_(ixdrf, nupa(i,il), iret) - enddo - - do i=0,ndowna(0,il) - call xdrfint_(ixdrf, ndowna(i,il), iret) - enddo - enddo - - do il=1,nodes - do j=1,4 - call xdrffloat_(ixdrf, t_restart1(j,il), iret) - enddo - enddo - - do il=0,nodes-1 - do i=1,2*nres - do j=1,3 - call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret) - enddo - enddo - enddo - do il=0,nodes-1 - do i=1,2*nres - do j=1,3 - call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret) - enddo - enddo - enddo - - if(usampl) then - call xdrfint_(ixdrf, nset, iret) - do i=1,nset - call xdrfint_(ixdrf,mset(i), iret) - enddo - do i=0,nodes-1 - call xdrfint_(ixdrf,i2set(i), iret) - enddo - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - itmp=i_index(i,j,il,il1) - call xdrfint_(ixdrf,itmp, iret) - enddo - enddo - enddo - enddo - - endif - call xdrfclose_(ixdrf, iret) -#else - call xdrfopen(ixdrf,mremd_rst_name, "w", iret) - do i=0,nodes-1 - call xdrfint(ixdrf, i2rep(i), iret) - enddo - do i=1,remd_m(1) - call xdrfint(ixdrf, ifirst(i), iret) - enddo - do il=1,nodes - do i=0,nupa(0,il) - call xdrfint(ixdrf, nupa(i,il), iret) - enddo - - do i=0,ndowna(0,il) - call xdrfint(ixdrf, ndowna(i,il), iret) - enddo - enddo - - do il=1,nodes - do j=1,4 - call xdrffloat(ixdrf, t_restart1(j,il), iret) - enddo - enddo - - do il=0,nodes-1 - do i=1,2*nres - do j=1,3 - call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret) - enddo - enddo - enddo - do il=0,nodes-1 - do i=1,2*nres - do j=1,3 - call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret) - enddo - enddo - enddo - - - if(usampl) then - call xdrfint(ixdrf, nset, iret) - do i=1,nset - call xdrfint(ixdrf,mset(i), iret) - enddo - do i=0,nodes-1 - call xdrfint(ixdrf,i2set(i), iret) - enddo - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - itmp=i_index(i,j,il,il1) - call xdrfint(ixdrf,itmp, iret) - enddo - enddo - enddo - enddo - - endif - call xdrfclose(ixdrf, iret) -#endif - endif - return - end - - - subroutine write1traj - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.SBRIDGE' - include 'COMMON.INTERACT' - - real t5_restart1(5) - integer iret,itmp - real xcoord(3,maxres2+2),prec - real r_qfrag(50),r_qpair(100) - real r_utheta(50),r_ugamma(100),r_uscdiff(100) - real p_qfrag(50*maxprocs),p_qpair(100*maxprocs) - real p_utheta(50*maxprocs),p_ugamma(100*maxprocs), - & p_uscdiff(100*maxprocs) - real p_c(3,(maxres2+2)*maxprocs),r_c(3,maxres2+2) - common /przechowalnia/ p_c - - call mpi_bcast(ii_write,1,mpi_integer, - & king,CG_COMM,ierr) - -c debugging - print *,'traj1file',me,ii_write,ntwx_cache -c end debugging - -#ifdef AIX - if(me.eq.king) call xdrfopen_(ixdrf,cartname, "a", iret) -#else - if(me.eq.king) call xdrfopen(ixdrf,cartname, "a", iret) -#endif - do ii=1,ii_write - t5_restart1(1)=totT_cache(ii) - t5_restart1(2)=EK_cache(ii) - t5_restart1(3)=potE_cache(ii) - t5_restart1(4)=t_bath_cache(ii) - t5_restart1(5)=Uconst_cache(ii) - call mpi_gather(t5_restart1,5,mpi_real, - & t_restart1,5,mpi_real,king,CG_COMM,ierr) - - call mpi_gather(iset_cache(ii),1,mpi_integer, - & iset_restart1,1,mpi_integer,king,CG_COMM,ierr) - - do i=1,nfrag - r_qfrag(i)=qfrag_cache(i,ii) - enddo - do i=1,npair - r_qpair(i)=qpair_cache(i,ii) - enddo - do i=1,nfrag_back - r_utheta(i)=utheta_cache(i,ii) - r_ugamma(i)=ugamma_cache(i,ii) - r_uscdiff(i)=uscdiff_cache(i,ii) - enddo - - call mpi_gather(r_qfrag,nfrag,mpi_real, - & p_qfrag,nfrag,mpi_real,king, - & CG_COMM,ierr) - call mpi_gather(r_qpair,npair,mpi_real, - & p_qpair,npair,mpi_real,king, - & CG_COMM,ierr) - call mpi_gather(r_utheta,nfrag_back,mpi_real, - & p_utheta,nfrag_back,mpi_real,king, - & CG_COMM,ierr) - call mpi_gather(r_ugamma,nfrag_back,mpi_real, - & p_ugamma,nfrag_back,mpi_real,king, - & CG_COMM,ierr) - call mpi_gather(r_uscdiff,nfrag_back,mpi_real, - & p_uscdiff,nfrag_back,mpi_real,king, - & CG_COMM,ierr) - -#ifdef DEBUG - write (iout,*) "p_qfrag" - do i=1,nodes - write (iout,*) i,(p_qfrag((i-1)*nfrag+j),j=1,nfrag) - enddo - write (iout,*) "p_qpair" - do i=1,nodes - write (iout,*) i,(p_qpair((i-1)*npair+j),j=1,npair) - enddo -ctime call flush(iout) -#endif - do i=1,nres*2 - do j=1,3 - r_c(j,i)=c_cache(j,i,ii) - enddo - enddo - - call mpi_gather(r_c,3*2*nres,mpi_real, - & p_c,3*2*nres,mpi_real,king, - & CG_COMM,ierr) - - if(me.eq.king) then -#ifdef AIX - do il=1,nodes - call xdrffloat_(ixdrf, real(t_restart1(1,il)), iret) - call xdrffloat_(ixdrf, real(t_restart1(3,il)), iret) - call xdrffloat_(ixdrf, real(t_restart1(5,il)), iret) - call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret) - call xdrfint_(ixdrf, nss, iret) - do j=1,nss - if (dyn_ss) then - call xdrfint(ixdrf, idssb(j)+nres, iret) - call xdrfint(ixdrf, jdssb(j)+nres, iret) - else - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) - endif - enddo - call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret) - call xdrfint_(ixdrf, iset_restart1(il), iret) - do i=1,nfrag - call xdrffloat_(ixdrf, p_qfrag(i+(il-1)*nfrag), iret) - enddo - do i=1,npair - call xdrffloat_(ixdrf, p_qpair(i+(il-1)*npair), iret) - enddo - do i=1,nfrag_back - call xdrffloat_(ixdrf, p_utheta(i+(il-1)*nfrag_back), iret) - call xdrffloat_(ixdrf, p_ugamma(i+(il-1)*nfrag_back), iret) - call xdrffloat_(ixdrf, p_uscdiff(i+(il-1)*nfrag_back), iret) - enddo - prec=10000.0 - do i=1,nres - do j=1,3 - xcoord(j,i)=p_c(j,i+(il-1)*nres*2) - enddo - enddo - do i=nnt,nct - do j=1,3 - xcoord(j,nres+i-nnt+1)=p_c(j,i+nres+(il-1)*nres*2) - enddo - enddo - itmp=nres+nct-nnt+1 - call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret) - enddo -#else - do il=1,nodes - call xdrffloat(ixdrf, real(t_restart1(1,il)), iret) - call xdrffloat(ixdrf, real(t_restart1(3,il)), iret) - call xdrffloat(ixdrf, real(t_restart1(5,il)), iret) - call xdrffloat(ixdrf, real(t_restart1(4,il)), iret) - call xdrfint(ixdrf, nss, iret) - do j=1,nss - if (dyn_ss) then - call xdrfint(ixdrf, idssb(j)+nres, iret) - call xdrfint(ixdrf, jdssb(j)+nres, iret) - else - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) - endif - enddo - call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret) - call xdrfint(ixdrf, iset_restart1(il), iret) - do i=1,nfrag - call xdrffloat(ixdrf, p_qfrag(i+(il-1)*nfrag), iret) - enddo - do i=1,npair - call xdrffloat(ixdrf, p_qpair(i+(il-1)*npair), iret) - enddo - do i=1,nfrag_back - call xdrffloat(ixdrf, p_utheta(i+(il-1)*nfrag_back), iret) - call xdrffloat(ixdrf, p_ugamma(i+(il-1)*nfrag_back), iret) - call xdrffloat(ixdrf, p_uscdiff(i+(il-1)*nfrag_back), iret) - enddo - prec=10000.0 - do i=1,nres - do j=1,3 - xcoord(j,i)=p_c(j,i+(il-1)*nres*2) - enddo - enddo - do i=nnt,nct - do j=1,3 - xcoord(j,nres+i-nnt+1)=p_c(j,i+nres+(il-1)*nres*2) - enddo - enddo - itmp=nres+nct-nnt+1 - call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret) - enddo -#endif - endif - enddo -#ifdef AIX - if(me.eq.king) call xdrfclose_(ixdrf, iret) -#else - if(me.eq.king) call xdrfclose(ixdrf, iret) -#endif - do i=1,ntwx_cache-ii_write - - totT_cache(i)=totT_cache(ii_write+i) - EK_cache(i)=EK_cache(ii_write+i) - potE_cache(i)=potE_cache(ii_write+i) - t_bath_cache(i)=t_bath_cache(ii_write+i) - Uconst_cache(i)=Uconst_cache(ii_write+i) - iset_cache(i)=iset_cache(ii_write+i) - - do ii=1,nfrag - qfrag_cache(ii,i)=qfrag_cache(ii,ii_write+i) - enddo - do ii=1,npair - qpair_cache(ii,i)=qpair_cache(ii,ii_write+i) - enddo - do ii=1,nfrag_back - utheta_cache(ii,i)=utheta_cache(ii,ii_write+i) - ugamma_cache(ii,i)=ugamma_cache(ii,ii_write+i) - uscdiff_cache(ii,i)=uscdiff_cache(ii,ii_write+i) - enddo - - do ii=1,nres*2 - do j=1,3 - c_cache(j,ii,i)=c_cache(j,ii,ii_write+i) - enddo - enddo - enddo - ntwx_cache=ntwx_cache-ii_write - return - end - - - subroutine read1restart(i_index) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.SBRIDGE' - include 'COMMON.INTERACT' - real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), - & t5_restart1(5) - integer*2 i_index - & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) - common /przechowalnia/ d_restart1 - write (*,*) "Processor",me," called read1restart" - - if(me.eq.king)then - open(irest2,file=mremd_rst_name,status='unknown') - read(irest2,*,err=334) i - write(iout,*) "Reading old rst in ASCI format" - close(irest2) - call read1restart_old - return - 334 continue -#ifdef AIX - call xdrfopen_(ixdrf,mremd_rst_name, "r", iret) - - do i=0,nodes-1 - call xdrfint_(ixdrf, i2rep(i), iret) - enddo - do i=1,remd_m(1) - call xdrfint_(ixdrf, ifirst(i), iret) - enddo - do il=1,nodes - call xdrfint_(ixdrf, nupa(0,il), iret) - do i=1,nupa(0,il) - call xdrfint_(ixdrf, nupa(i,il), iret) - enddo - - call xdrfint_(ixdrf, ndowna(0,il), iret) - do i=1,ndowna(0,il) - call xdrfint_(ixdrf, ndowna(i,il), iret) - enddo - enddo - do il=1,nodes - do j=1,4 - call xdrffloat_(ixdrf, t_restart1(j,il), iret) - enddo - enddo -#else - call xdrfopen(ixdrf,mremd_rst_name, "r", iret) - - do i=0,nodes-1 - call xdrfint(ixdrf, i2rep(i), iret) - enddo - do i=1,remd_m(1) - call xdrfint(ixdrf, ifirst(i), iret) - enddo - do il=1,nodes - call xdrfint(ixdrf, nupa(0,il), iret) - do i=1,nupa(0,il) - call xdrfint(ixdrf, nupa(i,il), iret) - enddo - - call xdrfint(ixdrf, ndowna(0,il), iret) - do i=1,ndowna(0,il) - call xdrfint(ixdrf, ndowna(i,il), iret) - enddo - enddo - do il=1,nodes - do j=1,4 - call xdrffloat(ixdrf, t_restart1(j,il), iret) - enddo - enddo -#endif - endif - call mpi_scatter(t_restart1,5,mpi_real, - & t5_restart1,5,mpi_real,king,CG_COMM,ierr) - totT=t5_restart1(1) - EK=t5_restart1(2) - potE=t5_restart1(3) - t_bath=t5_restart1(4) - - if(me.eq.king)then - do il=0,nodes-1 - do i=1,2*nres -c read(irest2,'(3e15.5)') -c & (d_restart1(j,i+2*nres*il),j=1,3) - do j=1,3 -#ifdef AIX - call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret) -#else - call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret) -#endif - enddo - enddo - enddo - endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) - - do i=1,2*nres - do j=1,3 - d_t(j,i)=r_d(j,i) - enddo - enddo - if(me.eq.king)then - do il=0,nodes-1 - do i=1,2*nres -c read(irest2,'(3e15.5)') -c & (d_restart1(j,i+2*nres*il),j=1,3) - do j=1,3 -#ifdef AIX - call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret) -#else - call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret) -#endif - enddo - enddo - enddo - endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) - do i=1,2*nres - do j=1,3 - dc(j,i)=r_d(j,i) - enddo - enddo - - - if(usampl) then -#ifdef AIX - if(me.eq.king)then - call xdrfint_(ixdrf, nset, iret) - do i=1,nset - call xdrfint_(ixdrf,mset(i), iret) - enddo - do i=0,nodes-1 - call xdrfint_(ixdrf,i2set(i), iret) - enddo - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - call xdrfint_(ixdrf,itmp, iret) - i_index(i,j,il,il1)=itmp - enddo - enddo - enddo - enddo - endif -#else - if(me.eq.king)then - call xdrfint(ixdrf, nset, iret) - do i=1,nset - call xdrfint(ixdrf,mset(i), iret) - enddo - do i=0,nodes-1 - call xdrfint(ixdrf,i2set(i), iret) - enddo - do il=1,nset - do il1=1,mset(il) - do i=1,nrep - do j=1,remd_m(i) - call xdrfint(ixdrf,itmp, iret) - i_index(i,j,il,il1)=itmp - enddo - enddo - enddo - enddo - endif -#endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - - endif - - - if(me.eq.king) close(irest2) - return - end - - subroutine read1restart_old - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.SBRIDGE' - include 'COMMON.INTERACT' - real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), - & t5_restart1(5) - common /przechowalnia/ d_restart1 - if(me.eq.king)then - open(irest2,file=mremd_rst_name,status='unknown') - read (irest2,*) (i2rep(i),i=0,nodes-1) - read (irest2,*) (ifirst(i),i=1,remd_m(1)) - do il=1,nodes - read (irest2,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il)) - read (irest2,*) ndowna(0,il), - & (ndowna(i,il),i=1,ndowna(0,il)) - enddo - do il=1,nodes - read(irest2,*) (t_restart1(j,il),j=1,4) - enddo - endif - call mpi_scatter(t_restart1,5,mpi_real, - & t5_restart1,5,mpi_real,king,CG_COMM,ierr) - totT=t5_restart1(1) - EK=t5_restart1(2) - potE=t5_restart1(3) - t_bath=t5_restart1(4) - - if(me.eq.king)then - do il=0,nodes-1 - do i=1,2*nres - read(irest2,'(3e15.5)') - & (d_restart1(j,i+2*nres*il),j=1,3) - enddo - enddo - endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) - - do i=1,2*nres - do j=1,3 - d_t(j,i)=r_d(j,i) - enddo - enddo - if(me.eq.king)then - do il=0,nodes-1 - do i=1,2*nres - read(irest2,'(3e15.5)') - & (d_restart1(j,i+2*nres*il),j=1,3) - enddo - enddo - endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) - do i=1,2*nres - do j=1,3 - dc(j,i)=r_d(j,i) - enddo - enddo - if(me.eq.king) close(irest2) - return - end -c------------------------------------------------------------------- - subroutine set_hweights(iiset) - implicit real*8 (a-h,o-z) - integer i - include 'DIMENSIONS' - include 'COMMON.FFIELD' - include 'COMMON.REMD' - - do i=1,n_ene - weights(i)=hweights(iiset,i) - enddo - - wsc =weights(1) - wscp =weights(2) - welec =weights(3) - wcorr =weights(4) - wcorr5 =weights(5) - wcorr6 =weights(6) - wel_loc=weights(7) - wturn3 =weights(8) - wturn4 =weights(9) - wturn6 =weights(10) - wang =weights(11) - wscloc =weights(12) - wtor =weights(13) - wtor_d =weights(14) - wstrain=weights(15) - wvdwpp =weights(16) - wbond =weights(17) - scal14 =weights(18) - wsccor =weights(21) - - return - end -#endif diff --git a/source/unres/src_MD-restraints-PM/Makefile b/source/unres/src_MD-restraints-PM/Makefile deleted file mode 120000 index 8453cdd..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile +++ /dev/null @@ -1 +0,0 @@ -Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/unres/src_MD-restraints-PM/Makefile-intrepid-with-tau b/source/unres/src_MD-restraints-PM/Makefile-intrepid-with-tau deleted file mode 100644 index eae1cc5..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile-intrepid-with-tau +++ /dev/null @@ -1,154 +0,0 @@ -# -FC1=/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -FC=tau_f90.sh -OPT = -O3 -qarch=450 -qtune=450 -qfixed -#OPT = -O3 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPT = -O -qarch=450 -qtune=450 -qfixed -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -#OPT = -O0 -C -g -qarch=450 -qtune=450 -qfixed -OPT1 = -O0 -g -qarch=450 -qtune=450 -qfixed -OPT2 = -O2 -qarch=450 -qtune=450 -qfixed -#OPT2 = -O2 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPT2 = ${OPT} -OPTE = -O4 -qarch=450 -qtune=450 -qfixed -#OPTE = -O4 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPTE=${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-gnivpar-O4-test.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} --print-map ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o; /bin/rm *.pp.* - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS1} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -compinfo: compinfo.o - ${CC} ${CFLAGS} compfinfo.c - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -prng_32.o: prng_32.F - ${FC} -qfixed -O0 prng_32.F - -prng.o: prng.f - ${FC1} ${FFLAGS} prng.f - -readrtns_CSA.o: readrtns_CSA.F - ${FC1} ${FFLAGS} ${CPPFLAGS} readrtns_CSA.F - -gen_rand_conf.o: gen_rand_conf.F - ${FC1} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F diff --git a/source/unres/src_MD-restraints-PM/Makefile.tau-mpi-f77-pdt b/source/unres/src_MD-restraints-PM/Makefile.tau-mpi-f77-pdt deleted file mode 100644 index c8dc5fe..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile.tau-mpi-f77-pdt +++ /dev/null @@ -1,860 +0,0 @@ -#**************************************************************************** -#* TAU Portable Profiling Package ** -#* http://www.cs.uoregon.edu/research/tau ** -#**************************************************************************** -#* Copyright 1997-2002 ** -#* Department of Computer and Information Science, University of Oregon ** -#* Advanced Computing Laboratory, Los Alamos National Laboratory ** -#**************************************************************************** -####################################################################### -## pC++/Sage++ Copyright (C) 1993,1995 ## -## Indiana University University of Oregon University of Rennes ## -####################################################################### - -####################################################################### -# This is a sample Makefile that contains the Profiling and Tracing -# options. Makefiles of other applications and libraries (not included -# in this distribution) should include this Makefile. -# It defines the following variables that should be added to CFLAGS -# TAU_INCLUDE - Include path for tau headers -# TAU_DEFS - Defines that are needed for tracing and profiling only. -# And for linking add to LIBS -# TAU_LIBS - TAU Tracing and Profiling library libprof.a -# -# When the user needs to turn off tracing and profiling and run the -# application without any runtime overhead of instrumentation, simply -# remove TAUDEFS and TAULIBS from CFLAGS and LIBS respectively but keep -# TAUINC. -####################################################################### - -########### Automatically modified by the configure script ############ -CONFIG_ARCH=bgp -TAU_ARCH=bgp -CONFIG_CC=bgxlc_r -CONFIG_CXX=bgxlC_r -TAU_CC_FE=$(CONFIG_CC) -TAU_CXX_FE=$(CONFIG_CXX) - -# Front end C/C++ Compilers -#BGL#TAU_CC_FE=xlc #ENDIF# -#BGL#TAU_CXX_FE=xlC #ENDIF# -TAU_CC_FE=xlc #ENDIF##BGP# -TAU_CXX_FE=xlC #ENDIF##BGP# -#CATAMOUNT#TAU_CC_FE=gcc #ENDIF# -#CATAMOUNT#TAU_CXX_FE=g++ #ENDIF# -#SC_GFORTRAN#TAU_CC_FE=gcc #ENDIF# -#SC_GFORTRAN#TAU_CXX_FE=g++ #ENDIF# -#SC_PATHSCALE#TAU_CC_FE=gcc #ENDIF# -#SC_PATHSCALE#TAU_CXX_FE=g++ #ENDIF# - -PCXX_OPT=-g -USER_OPT= -EXTRADIR=/opt/ibmcmp/xlf/bg/11.1/bin/.. -EXTRADIRCXX=/opt/ibmcmp/vacpp/bg/9.0/bin/.. -TAUROOT=/soft/apps/tau/tau_latest -TULIPDIR= -TAUEXTRASHLIBOPTS= -TAUGCCLIBOPTS= -TAUGCCLIBDIR= -TAUGFORTRANLIBDIR= -PCLDIR= -PAPIDIR= -PAPISUBDIR= -CHARMDIR= -PDTDIR=/soft/apps/tau/pdtoolkit-3.12 -PDTCOMPDIR= -DYNINSTDIR= -JDKDIR= -SLOG2DIR= -OPARIDIR= -TAU_OPARI_TOOL= -EPILOGDIR= -EPILOGBINDIR= -EPILOGINCDIR= -EPILOGLIBDIR= -EPILOGEXTRALINKCMD= -VAMPIRTRACEDIR= -KTAU_INCDIR= -KTAU_INCUSERDIR= -KTAU_LIB= -KTAU_KALLSYMS_PATH= -PYTHON_INCDIR= -PYTHON_LIBDIR= -PERFINCDIR= -PERFLIBDIR= -PERFLIBRARY= -TAU_SHMEM_INC= -TAU_SHMEM_LIB= -TAU_CONFIG=-mpi-pdt -TAU_MPI_INC=-I/bgsys/drivers/ppcfloor/comm/include -TAU_MPI_LIB=-L/soft/apps/tau/tau_latest/bgp/lib -lTauMpi$(TAU_CONFIG) -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_FLIB=-lfmpich.cnk -L/soft/apps/tau/tau_latest/bgp/lib -lTauMpi$(TAU_CONFIG) -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPILIB_DIR=/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_NOWRAP_LIB= -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_NOWRAP_FLIB=-lfmpich.cnk -L/bgsys/drivers/ppcfloor/comm/lib -FULL_CXX=mpixlcxx_r -FULL_CC=mpixlc_r -TAU_PREFIX_INSTALL_DIR=/soft/apps/tau/tau_latest - -TAU_BIN_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/bin -TAU_INC_DIR=$(TAU_PREFIX_INSTALL_DIR)/include -TAU_LIB_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/lib - -####################################################################### - -#OPARI#TAU_OPARI_TOOL=$(TAU_BIN_DIR)/opari #ENDIF# -#ENABLE64BIT#ABI = -64 #ENDIF# -#ENABLEN32BIT#ABI = -n32 #ENDIF# -#ENABLE32BIT#ABI = -32 #ENDIF# - -####################################################################### -#SP1#IBM_XLC_ABI = -q32 #ENDIF# -#SP1#IBM_GNU_ABI = -maix32 #ENDIF# -#IBM64#IBM_XLC_ABI = -q64 #ENDIF# -#IBM64#IBM_GNU_ABI = -maix64 #ENDIF# -#IBM64LINUX#IBM_XLC_ABI = -q64 #ENDIF# -#IBM64LINUX#IBM_GNU_ABI = -m64 #ENDIF# -#SUNX86_64#SUN_GNU_ABI = -m64 #ENDIF# -#SUNX86_64#SUN_CC_ABI = -xarch=amd64 #ENDIF# -#MIPS32LINUX#SC_GNU_ABI = -mabi=n32 #ENDIF# -#MIPS32LINUX#SC_PATH_ABI = -n32 #ENDIF# -#MIPS64LINUX#SC_GNU_ABI = -mabi=64 #ENDIF# -#MIPS64LINUX#SC_PATH_ABI = -64 #ENDIF# -#GNU#SC_ABI = $(SC_GNU_ABI) #ENDIF# -#USE_PATHCC#SC_ABI = $(SC_PATH_ABI) #ENDIF# -#MIPS32#ABI = $(SC_ABI) #ENDIF# -#MIPS64#ABI = $(SC_ABI) #ENDIF# - -IBM_ABI = $(IBM_XLC_ABI) #ENDIF##USE_IBMXLC# -#GNU#IBM_ABI = $(IBM_GNU_ABI) #ENDIF# -#SP1# ABI = $(IBM_ABI) #ENDIF# -#PPC64# ABI = $(IBM_ABI) #ENDIF# -#SOLARIS64#SUN_GNU_ABI = -mcpu=v9 -m64 #ENDIF# -#SOLARIS64#SUN_CC_ABI = -xarch=v9 -xcode=pic32 #ENDIF# -#SOL2CC#SUN_ABI = $(SUN_CC_ABI) #ENDIF# -#GNU#SUN_ABI = $(SUN_GNU_ABI) #ENDIF# -#SOL2#ABI = $(SUN_ABI) #ENDIF# -#SUNX86_64#ABI = $(SUN_ABI) #ENDIF# -#FORCEIA32#ABI = -m32#ENDIF# -####################################################################### -F90_ABI = $(ABI) -#IBM64_FORTRAN#F90_ABI = -q64 #ENDIF# -####################################################################### - -############# Standard Defines ############## -TAU_CC = $(CONFIG_CC) $(ABI) $(ISA) -TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -TAU_RUN_CC = $(FULL_CC) $(ABI) $(ISA) -TAU_RUN_CXX = $(FULL_CXX) $(ABI) $(ISA) -TAU_INSTALL = /bin/cp -TAU_SHELL = /bin/sh -LSX = .a -############################################# -# JAVA DEFAULT ARCH -############################################# -JDKARCH = linux -#COMPAQ_ALPHA#JDKARCH = alpha #ENDIF# -#SOL2#JDKARCH = solaris #ENDIF# -#SGIMP#JDKARCH = irix #ENDIF# -#SP1#JDKARCH = aix #ENDIF# -#T3E#JDKARCH = cray #ENDIF# -############################################# -# JAVA OBJECTS -############################################# -#JAVA#TAU_JAVA_O = TauJava.o TauJAPI.o #ENDIF# -#JAVA#TAUJAPI = Profile.class #ENDIF# - - -############################################# -# OpenMP OBJECTS -############################################# -#OPENMP#OPENMP_O = OpenMPLayer.o #ENDIF# - -############################################# -# Opari OBJECTS -############################################# -#OPARI#OPARI_O = TauOpari.o #ENDIF# -#KOJAKOPARI#OPARI_O = TauKojakOpari.o #ENDIF# -#EPILOG#OPARI_O = #ENDIF# -#VAMPIRTRACE#OPARI_O = #ENDIF# -#GNU#OPARI_O = #ENDIF# - -############################################# -# CallPath OBJECTS -############################################# -#PROFILECALLPATH#CALLPATH_O = TauCallPath.o #ENDIF# -#PROFILEPARAM#PARAM_O = ProfileParam.o #ENDIF# - -############################################# -# Python Binding OBJECTS -############################################# -#PYTHON#PYTHON_O = PyGroups.o PyExceptions.o PyDatabase.o PyBindings.o PyTimer.o PyTau.o #ENDIF# - -############################################# -# DYNINST DEFAULT ARCH -############################################# -DYNINST_PLATFORM = $(PLATFORM) - - -#PCL##include $(TAU_INC_DIR)/makefiles/PCLMakefile.stub #ENDIF# - -############# OpenMP Fortran Option ######## -#OPENMP#TAU_F90_OPT = -mp #ENDIF# -#SOL2CC_OPENMP#TAU_F90_OPT = -xopenmp #ENDIF# -#SUNCC_OPENMP#TAU_F90_OPT = -xopenmp=parallel #ENDIF# -#COMPAQCXX_OPENMP#TAU_F90_OPT = -omp #ENDIF# -#IBMXLC_OPENMP#TAU_F90_OPT = -qsmp=omp #ENDIF# -#GUIDE#TAU_F90_OPT = #ENDIF# -#PGIOPENMP#TAU_F90_OPT = -mp #ENDIF# -#INTELOPENMP#TAU_F90_OPT = -openmp #ENDIF# -#HITACHI_OPENMP#TAU_F90_OPT = #ENDIF# - -TAU_R =_r #ENDIF##THREADSAFE_COMPILERS# - -############# Fortran Compiler ############# -#GNU_FORTRAN#TAU_F90 = g77 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#GNU_GFORTRAN#TAU_F90 = gfortran $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#G95_FORTRAN#TAU_F90 = g95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SC_GFORTRAN#TAU_F90 = scgfortran $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SGI_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -TAU_F90 = xlf77$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF##IBM_FORTRAN# -TAU_F90 = mpixlf77$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF##BGP# -#BGL#TAU_F90 = blrts_xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBM64_FORTRAN#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBMXLFAPPLE#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAY_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAY_X1_FORTRAN#TAU_F90 = ftn $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#PGI_FORTRAN#TAU_F90 = pgf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAYCNL#TAU_F90 = ftn $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#PGI_CATAMOUNT#TAU_F90 = qk-pgf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#ABSOFT_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#LAHEY_FORTRAN#TAU_F90 = lf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#LAHEY64_FORTRAN#TAU_F90 = lf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#NAGWARE_FORTRAN#TAU_F90 = f95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#FUJITSU_FORTRAN#TAU_F90 = F90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#FUJITSU_SOLARIS#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SUN_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#COMPAQ_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#KAI_FORTRAN#TAU_F90 = guidef90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#HP_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#HITACHI_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#INTEL_FORTRAN#TAU_F90 = efc $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#INTEL32_FORTRAN#TAU_F90 = ifc $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#INTELIFORT#TAU_F90 = ifort $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#PATHSCALE_FORTRAN#TAU_F90 = pathf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SC_PATHSCALE#TAU_F90 = scpathf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#OPEN64ORC_FORTRAN#TAU_F90 = orf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#NEC_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# - - -############# Portable F90 Options ############# -#IBM64_FORTRAN#TAU_F90_FIXED = -qfixed #ENDIF# -TAU_F90_FIXED = -qfixed #ENDIF##IBM_FORTRAN# -TAU_F90_SUFFIX = -qsuffix=f=f90 #ENDIF##IBM_FORTRAN# -#IBMXLFAPPLE#TAU_F90_FIXED = -qfixed #ENDIF# -#IBMXLFAPPLE#TAU_F90_SUFFIX = -qsuffix=f=f90 #ENDIF# -#IBM64_FORTRAN#TAU_F90_SUFFIX = -qsuffix=f=f90 #ENDIF# - -############# Profiling Options ############# -PROFILEOPT1 = -DPROFILING_ON #ENDIF##PROFILE# -#PCL#PROFILEOPT3 = -DTAU_PCL -I$(PCLDIR)/include #ENDIF# -#PAPI#PROFILEOPT3 = -DTAU_PAPI -I$(PAPIDIR)/src -I$(PAPIDIR)/include #ENDIF# -#PCL#PCL_O = PclLayer.o #ENDIF# -#PAPI#PAPI_O = PapiLayer.o #ENDIF# -#MULTIPLECOUNTERS#MULT_O = MultipleCounters.o #ENDIF# -#PROFILECALLS#PROFILEOPT4 = -DPROFILE_CALLS #ENDIF# -#PROFILESTATS#PROFILEOPT5 = -DPROFILE_STATS #ENDIF# -#DEBUGPROF#PROFILEOPT6 = -DDEBUG_PROF #ENDIF# -PROFILEOPT7 = -DTAU_STDCXXLIB #ENDIF##STDCXXLIB# -#CRAYX1CC#PROFILEOPT7 = #ENDIF# -#CRAYCC#PROFILEOPT7 = #ENDIF# -#INTELTFLOP#PROFILEOPT8 = -DPOOMA_TFLOP #ENDIF# -#NORTTI#PROFILEOPT9 = -DNO_RTTI #ENDIF# -#RTTI#PROFILEOPT9 = -DRTTI #ENDIF# -#GNU#PROFILEOPT10 = -DTAU_GNU -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#APPLECXX#PROFILEOPT10 = -DTAU_GNU -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#SOL2CC#PROFILEOPT10 = -DTAU_SOL2CC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SUNCC#PROFILEOPT10 = -DTAU_SOL2CC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_PATHCC#PROFILEOPT10 = -DTAU_DOT_H_LESS_HEADERS -fPIC -DTAU_PATHSCALE #ENDIF# -#OPEN64ORC#PROFILEOPT10 = -DTAU_DOT_H_LESS_HEADERS -DTAU_OPEN64ORC -fpic #ENDIF# -#CALLSTACK#PROFILEOPT11 = -DPROFILE_CALLSTACK #ENDIF# -#PGI1.7#PROFILEOPT12 = -DPGI #ENDIF# -#CRAYKAI#PROFILEOPT12 = -DCRAYKAI #ENDIF# -#HP_FORTRAN#PROFILEOPT12 = -DHP_FORTRAN #ENDIF# -#CRAYCC#PROFILEOPT13 = -h instantiate=used -DCRAYCC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#CRAYX1CC#PROFILEOPT13 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SGICC#TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -LANG:std #ENDIF# -#INTELCXXLIBICC#TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -cxxlib-icc #ENDIF# -#PTHREAD_AVAILABLE#PROFILEOPT15 = -DPTHREADS #ENDIF# -#COMPAQCXX_PTHREAD#PROFILEOPT15 = -DPTHREADS -pthread #ENDIF# -#TAU_SPROC#PROFILEOPT15 = -DTAU_SPROC #ENDIF# -#TAU_PAPI_THREADS#PROFILEOPT15 = -DTAU_PAPI_THREADS #ENDIF# -#TULIPTHREADS#PROFILEOPT16 = -DTULIPTHREADS #ENDIF# -#TRACE#TRACEOPT = -DTRACING_ON #ENDIF# -#TRACE#EVENTS_O = Tracer.o #ENDIF# -#KTAU#KTAU_O = TauKtau.o KtauProfiler.o KtauSymbols.o #ENDIF# -#KTAU_MERGE#KTAU_MERGE_O = KtauFuncInfo.o KtauMergeInfo.o ktau_syscall.o #ENDIF# -#KTAU_SHCTR#KTAU_SHCTR_O = KtauCounters.o #ENDIF# -#MPITRACE#TRACEOPT = -DTAU_MPITRACE -DTRACING_ON #ENDIF# -#MPITRACE#EVENTS_O = Tracer.o #ENDIF# -#MUSE#MUSE_O = TauMuse.o TauMuseFilters.o TauMuseHandlers.o TauMusePackages.o #ENDIF# -#MUSE_EVENT#MUSE_O = TauMuse.o TauMuseFilters.o TauMuseHandlers.o TauMusePackages.o #ENDIF# -#MUSE_MULTIPLE#MUSE_O = TauMuse.o TauMuseFilters.o TauMuseHandlers.o TauMusePackages.o #ENDIF# -#COMPENSATE#COMPENSATE_O = TauCompensate.o #ENDIF# -#PTHREAD_AVAILABLE#THR_O = PthreadLayer.o #ENDIF# -#TAU_PAPI_THREADS#THR_O = PapiThreadLayer.o #ENDIF# -#TAU_SPROC#THR_O = SprocLayer.o #ENDIF# -#JAVA#THR_O = JavaThreadLayer.o #ENDIF# -#TULIPTHREADS#THR_O = TulipThreadLayer.o #ENDIF# -#LINUXTIMERS#PLATFORM_O = TauLinuxTimers.o #ENDIF# -#TULIPTHREADS#PROFILEOPT17 = -I$(TULIPDIR)/include -I$(TULIPDIR)/Tuliplib #ENDIF# -#SMARTS#PROFILEOPT17 = -I$(TULIPDIR)/include -I$(TULIPDIR)/lib -I$(TULIPDIR)/machine-specific/$(HOSTTYPE) #ENDIF# -#SMARTS#PROFILEOPT18 = -DSMARTS #ENDIF# -#KAI#PROFILEOPT19 = -DKAI -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_DECCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SGICC#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_INTELCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#USE_NECCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#PGI#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#ACC#PROFILEOPT19 = -AA +z -DTAU_DOT_H_LESS_HEADERS -DTAU_HPUX #ENDIF# -#FUJITSU#PROFILEOPT19 = -DFUJITSU -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#KAINOEX#PROFILEOPT20 = --no_exceptions #ENDIF# -#SGICCNOEX#PROFILEOPT20 = -LANG:exceptions=off #ENDIF# -#HPGNU#PROFILEOPT21 = -fPIC #ENDIF# -#HITACHI#PROFILEOPT21 = -DTAU_HITACHI #ENDIF# -#SP1#PROFILEOPT21 = -D_POSIX_SOURCE -DTAU_AIX #ENDIF# -#PPC64#TAU_PIC_PROFILEOPT21 = -qpic=large #ENDIF# -#BGL#TAU_PIC_PROFILEOPT21 = #ENDIF# -PROFILEOPT21 = -DTAU_DOT_H_LESS_HEADERS -DTAU_XLC $(TAU_PIC_PROFILEOPT21) #ENDIF##USE_IBMXLC# -#IBMXLCAPPLE#PROFILEOPT21 = -DTAU_DOT_H_LESS_HEADERS -DTAU_XLC -DTAU_APPLE_XLC #ENDIF# -#PCLPTHREAD#PROFILEOPT22 = -DPCL_MUTEX_LOCK #ENDIF# -#JAVA#PROFILEOPT23 = -DJAVA #ENDIF# -#MONITOR#PROFILEOPT24 = -DMONITORING_ON #ENDIF# -#JAVA#PROFILEOPT25 = -I$(JDKDIR)/include -I$(JDKDIR)/include/$(JDKARCH) #ENDIF# -PROFILEOPT26 = -DTAU_MPI #ENDIF##MPI# -PROFILEOPT26 = -DTAU_MPI -DTAU_MPI_THREADED #ENDIF##MPI_THREADED# -#OPENMP#PROFILEOPT27 = -mp -DTAU_OPENMP#ENDIF# -#GNU#PROFILEOPT27 = #ENDIF# -#SOL2CC_OPENMP#PROFILEOPT27 = -xopenmp -DTAU_OPENMP#ENDIF# -#SUNCC_OPENMP#PROFILEOPT27 = -xopenmp=parallel -DTAU_OPENMP#ENDIF# -#SUNCC_OPENMP#PROFILEOPT27 = -xopenmp=parallel -DTAU_OPENMP#ENDIF# -#HITACHI_OPENMP#PROFILEOPT27 = -DTAU_OPENMP#ENDIF# -#COMPAQCXX_OPENMP#PROFILEOPT27 = -omp -DTAU_OPENMP#ENDIF# -#IBMXLC_OPENMP#PROFILEOPT27 = -qsmp=omp -DTAU_OPENMP #ENDIF# -#OPEN64_OPENMP#PROFILEOPT27 = -mp -DTAU_OPENMP #ENDIF# -#GUIDE#PROFILEOPT27 = -DTAU_OPENMP #ENDIF# -#PGIOPENMP#PROFILEOPT27 = -mp -D_OPENMP -DTAU_OPENMP -U_RWSTD_MULTI_THREAD -U_REENTRANT #ENDIF# -#INTELOPENMP#PROFILEOPT27 = -openmp -DTAU_OPENMP #ENDIF# -#GNUOPENMP#PROFILEOPT27 = -fopenmp -DTAU_OPENMP #ENDIF# -#OPARI#PROFILEOPT28 = -I$(OPARIDIR)/lib -I$(OPARIDIR)/include #ENDIF# -#OPARI_REGION#PROFILEOPT28 = -DTAU_OPARI_REGION -I$(OPARIDIR)/lib -I$(OPARIDIR)/include #ENDIF# -#OPARI_CONSTRUCT#PROFILEOPT28 = -DTAU_OPARI_CONSTRUCT -I$(OPARIDIR)/lib -I$(OPARIDIR)/include #ENDIF# -#MULTIPLECOUNTERS#PROFILEOPT29 = -DTAU_MULTIPLE_COUNTERS #ENDIF# -#SGITIMERS#PROFILEOPT30 = -DSGI_TIMERS #ENDIF# -#BGLTIMERS#PROFILEOPT30 = -DBGL_TIMERS -I/bgl/BlueLight/ppcfloor/bglsys/include #ENDIF# -#BGPTIMERS#PROFILEOPT30 = -DBGP_TIMERS -I/bgsys/drivers/ppcfloor/arch/include/common -I/bgsys/drivers/ppcfloor/arch/include -I/bgsys/drivers/ppcfloor/arch/include/spi #ENDIF# -#CRAYTIMERS#PROFILEOPT30 = -DCRAY_TIMERS #ENDIF# -#LINUXTIMERS#PROFILEOPT31 = -DTAU_LINUX_TIMERS #ENDIF# -#ALPHATIMERS#PROFILEOPT31 = -DTAU_ALPHA_TIMERS #ENDIF# -#CPUTIME#PROFILEOPT32 = -DCPU_TIME #ENDIF# -#PAPIWALLCLOCK#PROFILEOPT33 = -DTAU_PAPI_WALLCLOCKTIME #ENDIF# -#PAPIVIRTUAL#PROFILEOPT34 = -DTAU_PAPI_VIRTUAL #ENDIF# -#SGICOUNTERS#PROFILEOPT35 = -DSGI_HW_COUNTERS #ENDIF# -#EPILOG#PROFILEOPT36 = -DTAU_EPILOG -I$(EPILOGINCDIR) #ENDIF# -#SCALASCA#PROFILEOPT36 = -DTAU_SCALASCA -DTAU_EPILOG -I$(EPILOGINCDIR) #ENDIF# -#VAMPIRTRACEINTS#TAU_VAMPIRTRACEOPTS = -DTAU_64BITTYPES_NEEDED -DHAVE_INTTYPES_H #ENDIF# -#VAMPIRTRACE#PROFILEOPT36 = -DTAU_VAMPIRTRACE -I$(VAMPIRTRACEDIR)/vtlib -I$(VAMPIRTRACEDIR)/include $(TAU_VAMPIRTRACEOPTS)#ENDIF# -#PROFILECALLPATH#PROFILEOPT36 = -DTAU_CALLPATH #ENDIF# -#PROFILEPHASE#PROFILEOPT36 = -DTAU_CALLPATH -DTAU_PROFILEPHASE#ENDIF# -#PYTHON#PROFILEOPT37 = -I$(PYTHON_INCDIR) #ENDIF# -#NOCOMM#PROFILEOPT38 = -DTAU_NOCOMM #ENDIF# -#MUSE#PROFILEOPT39 = -DTAU_MUSE #ENDIF# -#SETNODE0#PROFILEOPT40 = -DTAU_SETNODE0 #ENDIF# -#COMPENSATE#PROFILEOPT41 = -DTAU_COMPENSATE #ENDIF# -#MUSE_EVENT#PROFILEOPT42 = -DTAU_MUSE_EVENT #ENDIF# -#MUSE_MULTIPLE#PROFILEOPT43 = -DTAU_MUSE_MULTIPLE #ENDIF# -#DYNINST41##PROFILEOPT44 = -DTAU_DYNINST41BUGFIX #ENDIF# -# DyninstAPI v4.2.1 fixes the bug, so we don't need OPT44 anymore -#PROFILEMEMORY#PROFILEOPT45 = -DTAU_PROFILEMEMORY #ENDIF# -PROFILEOPT46 = -DTAU_MPIGREQUEST #ENDIF##MPIGREQUEST# -#MPIOREQUEST#PROFILEOPT47 = -DTAU_MPIOREQUEST #ENDIF# -PROFILEOPT48 = -DTAU_MPIDATAREP #ENDIF##MPIDATAREP# -PROFILEOPT49 = -DTAU_MPIERRHANDLER #ENDIF##MPIERRHANDLER# -#CATAMOUNT#PROFILEOPT50 = -DTAU_CATAMOUNT #ENDIF# -#MPICONSTCHAR#PROFILEOPT51 = -DTAU_MPICONSTCHAR #ENDIF# -PROFILEOPT52 = -DTAU_MPIATTRFUNCTION #ENDIF##MPIATTR# -PROFILEOPT53 = -DTAU_MPITYPEEX #ENDIF##MPITYPEEX# -PROFILEOPT54 = -DTAU_MPIADDERROR #ENDIF##MPIADDERROR# -#MPINEEDSTATUSCONV#PROFILEOPT55 = -DTAU_MPI_NEEDS_STATUS #ENDIF# - -#DEPTHLIMIT#PROFILEOPT56 = -DTAU_DEPTH_LIMIT #ENDIF# -#TAU_CHARM#PROFILEOPT57 = -DTAU_CHARM -I$(CHARMDIR)/include #ENDIF# -#PROFILEHEADROOM#PROFILEOPT58 = -DTAU_PROFILEHEADROOM #ENDIF# -#JAVACPUTIME#PROFILEOPT59 = -DJAVA_CPU_TIME #ENDIF# -PROFILEOPT60 = -DTAU_LARGEFILE -D_LARGEFILE64_SOURCE #ENDIF##TAU_LARGEFILE# -PROFILEOPT60 = -DTAU_LARGEFILE -D_LARGEFILE64_SOURCE -D__xlc__ #ENDIF##BGP# -# Omit the -D_LARGETFILE64_SOURCE till we can check the IBM crash -#SHMEM#PROFILEOPT61 = -DTAU_SHMEM #ENDIF# -#KTAU#PROFILEOPT62 = -DTAUKTAU -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -I$(KTAU_INCUSERDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#KTAU_MERGE#PROFILEOPT63 = -DTAUKTAU_MERGE -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#FREEBSD#PROFILEOPT64 = -DTAU_FREEBSD #ENDIF# -#PROFILEPARAM#PROFILEOPT65 = -DTAU_PROFILEPARAM #ENDIF# -#IBMMPI#PROFILEOPT66 = -DTAU_IBM_MPI #ENDIF# -#WEAKMPIINIT#PROFILEOPT67 = -DTAU_WEAK_MPI_INIT #ENDIF# -#LAMPI#PROFILEOPT68 = -DTAU_LAMPI #ENDIF# -#MPICH_IGNORE_CXX_SEEK#PROFILEOPT68 = -DMPICH_IGNORE_CXX_SEEK #ENDIF# -PROFILEOPT68 = -DMPICH_IGNORE_CXX_SEEK #ENDIF##BGP# -#MPICH2_MPI_INPLACE#PROFILEOPT73 = -DTAU_MPICH2_MPI_IN_PLACE #ENDIF# - - -############# RENCI Scalable Trace Lib Options ############# -STFF_DIR= -SDDF_DIR= -#RENCI_STFF#PROFILEOPT69 = -DRENCI_STFF -I$(STFF_DIR)/include #ENDIF# -#RENCI_STFF#TAU_LINKER_OPT11 = -L$(STFF_DIR)/lib -lstff -L$(SDDF_DIR)/lib -lPablo $(TAU_MPI_LIB) #ENDIF# -#RENCI_STFF#RENCI_STFF_O = RenciSTFF.o #ENDIF# - -############# KTAU (again) ############# -#KTAU_SHCTR#PROFILEOPT70 = -DTAUKTAU_SHCTR -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#KTAU#TAU_LINKER_OPT12 = -L$(KTAU_LIB) -lktau #ENDIF# - -#MIPS32LINUX#PROFILEOPT71 = -D_ABIN32=2 -D_MIPS_SIM=_ABIN32 #ENDIF# - -#BGL#PROFILEOPT72 = -DTAU_BGL -I/bgl/BlueLight/ppcfloor/bglsys/include #ENDIF# -PROFILEOPT72 = -DTAU_BGP -I/bgsys/drivers/ppcfloor/arch/include/common -I/bgsys/drivers/ppcfloor/arch/include -I/bgsys/drivers/ppcfloor/arch/include/spi #ENDIF##BGP# - -#For F90 support for all platforms -FWRAPPER = TauFMpi.o -MPI2EXTENSIONS = TauMpiExtensions.o #ENDIF##MPI2# -MPI2EXTENSIONS = #ENDIF##BGP# -#CRAYX1CC#MPI2EXTENSIONS = #ENDIF# - -#SGICOUNTERS#LEXTRA = -lperfex #ENDIF# -#ALPHATIMERS#LEXTRA = -lrt #ENDIF# -#SOL2#PCL_EXTRA_LIBS = -lcpc #ENDIF# -#PCL#LEXTRA = -L$(PCLDIR)/lib -lpcl $(PCL_EXTRA_LIBS) #ENDIF# -#PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#IA64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi #ENDIF# -#Due to some problems with older versions of libpfm, we are using the static lib -#IA64PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#PAPIPFM##LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpfm -lpapi -lpfm #ENDIF# -#X86_64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR)/ -L$(PAPIDIR)/lib64/ -lpapi -lperfctr #ENDIF# -#SOL2PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -lcpc #ENDIF# -#IBMPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -L/usr/lpp/pmtoolkit/lib -L/usr/pmapi/lib -lpmapi#ENDIF# -#PPC64PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#BGLPAPI_RTS#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.rts.a -L/bgl/BlueLight/ppcfloor/bglsys/lib -lbgl_perfctr.rts -lrts.rts -ldevices.rts #ENDIF# -#BGLPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -L/bgl/BlueLight/ppcfloor/bglsys/lib -lbgl_perfctr.rts -lrts.rts -ldevices.rts #ENDIF# -#BGPPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -L/bgsys/drivers/ppcfloor/runtime/SPI -lSPI.cna #ENDIF# -#IBM64PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi64.a -L/usr/lpp/pmtoolkit/lib -L/usr/pmapi/lib -lpmapi #ENDIF# -#IBM64PAPILINUX#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#SGI64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi64 #ENDIF# -#ALPHAPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a /usr/lib/dcpi/dadd.a -lclu -lrt #ENDIF# - -TAU_PAPI_EXTRA_FLAGS = $(LEXTRA) -#IA64PAPI#TAU_PAPI_EXTRA_FLAGS = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi #ENDIF# - - -# By default make TAU_PAPI_RPATH null. Support it on a compiler by compiler basis. -#PAPI###TAU_PAPI_RPATH = -rpath $(PAPIDIR)/$(PAPISUBDIR) #ENDIF# -#PAPI##TAU_PAPI_RPATH = #ENDIF# -#PPC64PAPI#TAU_PAPI_RPATH = #ENDIF# -#BGLPAPI#TAU_PAPI_RPATH = #ENDIF# -#BGPPAPI#TAU_PAPI_RPATH = #ENDIF# -#USE_INTELCXX#TAU_PAPI_RPATH = #ENDIF# -#CRAYX1CC#TAU_PAPI_RPATH = #ENDIF# -#PGI#TAU_PAPI_RPATH = -R$(PAPIDIR)/$(PAPISUBDIR) #ENDIF# -#GNU#TAU_PAPI_RPATH = -Wl,-rpath $(PAPIDIR)/$(PAPISUBDIR) #ENDIF# -#USE_PATHCC#TAU_PAPI_RPATH = #ENDIF# - -# if the user has specified -cc=gcc -c++=g++ -fortran=intel, we shouldn't use -rpath -# because they are likely going to link with ifort -#INTEL32_FORTRAN#TAU_PAPI_RPATH = #ENDIF# -#SOL2PAPI#TAU_PAPI_RPATH = #ENDIF# -#IBMPAPI#TAU_PAPI_RPATH = #ENDIF# -#IBM64PAPI#TAU_PAPI_RPATH = #ENDIF# -#PAPI#TAU_LINKER_OPT1 = $(TAU_PAPI_RPATH) #ENDIF# - -#PTHREAD_AVAILABLE#LEXTRA1 = -lpthread #ENDIF# -#TULIPTHREADS#LEXTRA1 = -L$(TULIPDIR)/Tuliplib -ltulip #ENDIF# -#SMARTS##include $(TAU_INC_DIR)/makefiles/GNUmakefile-$(HOSTTYPE) #ENDIF# -#SMARTS#LEXTRA1 = $(LSMARTS) #ENDIF# - -TAU_GCCLIB = -lgcc_s -TAU_GCCLIB = #ENDIF##BGP# -#INTEL32_ON_64#TAU_GCCLIB = -lgcc #ENDIF# -#FREEBSD#TAU_GCCLIB = -lgcc #ENDIF# -#BGL#TAU_GCCLIB = -lgcc #ENDIF# -#GNU#TAU_FORTRANLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#OPEN64ORC_FORTRAN#TAU_FORTRANLIBS = -lfortran -lffio #ENDIF# -#PATHSCALE_FORTRAN#TAU_FORTRANLIBS = -lpathfstart -lpathfortran #ENDIF# -#SC_PATHSCALE#TAU_FORTRANLIBS = -lpathfstart -lpathfortran #ENDIF# -#NAGWARE_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/quickfit.o -L$(EXTRADIR)/lib -lf96 #ENDIF# -#G95_FORTRAN#TAU_FORTRANLIBS = -L$(EXTRADIR) -lf95 #ENDIF# -#GNU_FORTRAN#TAU_FORTRANLIBS = -lg2c #ENDIF# -#GNU_GFORTRAN#TAU_FORTRANLIBS = -L$(TAUGFORTRANLIBDIR) -lgfortran -lgfortranbegin #ENDIF# -#SC_GFORTRAN#TAU_FORTRANLIBS = -lgfortran -lgfortranbegin #ENDIF# -#SGI_FORTRAN#TAU_FORTRANLIBS = -lfortran -lftn #ENDIF# -TAU_IBM_FORTRANLIBS = -bh:4 -bpT:0x10000000 -bpD:0x20000000 /lib/crt0.o -lxlf90 -lm -lc #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_FORTRANLIBS = -Wl,-bh:4 -Wl,-bpT:0x10000000 -Wl,-bpD:0x20000000 /lib/crt0.o -lxlf90 -lm -lc #ENDIF# -#KAI#TAU_IBM_FORTRANLIBS = --backend -bh:4 --backend -bpT:0x10000000 --backend -bpD:0x20000000 /lib/crt0.o -lxlf90 -lm -lc #ENDIF# -TAU_FORTRANLIBS = $(TAU_IBM_FORTRANLIBS) #ENDIF##IBM_FORTRAN# - -TAU_IBM64_FORTRANLIBS = -bh:4 -bpT:0x10000000 -bpD:0x20000000 -b64 /lib/crt0_64.o -lxlf90 -lm -lc #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM64_FORTRANLIBS = -Wl,-bh:4 -Wl,-bpT:0x10000000 -Wl,-bpD:0x20000000 -Wl,-b64 /lib/crt0_64.o -lxlf90 -lm -lc #ENDIF# -#KAI#TAU_IBM64_FORTRANLIBS = --backend -bh:4 --backend -bpT:0x10000000 --backend -bpD:0x20000000 --backend -b64 /lib/crt0_64.o -lxlf90 -lm -lc #ENDIF# -#IBM64_FORTRAN#TAU_FORTRANLIBS = $(TAU_IBM64_FORTRANLIBS) #ENDIF# -#IBM64_FORTRAN#TAU_FORLIBDIR=lib64 #ENDIF# -TAU_FORLIBDIR=lib #ENDIF##IBM_FORTRAN# -#BGL#TAU_FORLIBDIR=blrts_dev_lib #ENDIF# -TAU_FORLIBDIR=bglib #ENDIF##BGP# -#PPC64#TAU_FORTRANLIBS = -L$(EXTRADIR)/$(TAU_FORLIBDIR) -lxlf90 -lxlfmath -lxl #ENDIF# -#BGL#TAU_FORTRANLIBS = -L$(EXTRADIR)/$(TAU_FORLIBDIR) -L$(EXTRADIR)/blrts_lib -lxlf90 -lxlfmath -lxl #ENDIF# - -TAU_BGL_OMP_SERIAL= -lxlomp_ser #ENDIF##BGP# -#OPENMP#TAU_BGL_OMP_SERIAL= #ENDIF# -TAU_OMP_SERIAL=$(TAU_BGL_OMP_SERIAL) #ENDIF##BGP# -TAU_FORTRANLIBS = -L$(EXTRADIR)/$(TAU_FORLIBDIR) -lxlf90 -lxlfmath $(TAU_OMP_SERIAL) #ENDIF##BGP# - -#IBMXLFAPPLE#TAU_FORTRANLIBS = -L$(EXTRADIR)/lib -lxlf90 -lxlfmath -lxl #ENDIF# - -#CRAY_FORTRAN#TAU_FORTRANLIBS = #ENDIF# -#CRAY_X1_FORTRAN#TAU_FORTRANLIBS = #ENDIF# -#PGI_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/f90main.o -lpgf90 -lpgf90rtl -lpgf90_rpm1 -lpgf902 -lpgftnrtl -lrt #ENDIF# -#HP_FORTRAN#TAU_FORTRANLIBS = -L$(EXTRADIR)/lib/pa2.0 -lF90 -lcl #ENDIF# -#INTEL_FORTRAN#TAU_FORTRANLIBS = -lcprts -lPEPCF90 #ENDIF# -#INTEL32_FORTRAN#TAU_FORTRANLIBS = -lcprts -lCEPCF90 -lF90 #ENDIF# -#INTELIFORT#TAU_FORTRANLIBS = -lcprts #ENDIF# -#INTEL81FIX#TAU_FORTRANLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) -lcxa -lunwind -L$(EXTRADIR)/lib -lifcore $(EXTRADIR)/lib/for_main.o #ENDIF# -#INTEL10FIX#TAU_FORTRANLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) -L$(EXTRADIR)/lib -lifcore $(EXTRADIR)/lib/for_main.o #ENDIF# -#INTELCXXLIBICC#TAU_FORTRANLIBS = -lcprts -L$(EXTRADIR)/lib -lifcore $(EXTRADIR)/lib/for_main.o #ENDIF# -#PGI1.7#LEXTRA = -lstd -lstrm#ENDIF# -#PGI1.7#TAUHELPER = $(TAUROOT)/src/Profile/TauPGIHelper.cpp #ENDIF# -# LINKER OPTIONS -TAU_LINKER_OPT2 = $(LEXTRA) - - -#ACC#TAUHELPER = -AA #ENDIF# -#FUJITSU_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/fj90rt0.o -L$(EXTRADIR)/lib -lfj9i6 -lfj9f6 -lfj9e6 #ENDIF# -#FUJITSU_SOLARIS#TAU_FORTRANLIBS = $(EXTRADIR)/lib/fj90rt0.o -L$(EXTRADIR)/lib -lfj90l -lfj90f #ENDIF# -#SUN_FORTRAN#TAU_FORTRANLIBS = -lfui -lfsumai -lfprodai -lfminlai -lfmaxlai -lfminvai -lfmaxvai -lfsu -lsunmath #ENDIF# -#SUN_FORTRAN#TAU_FORTRANLIBS_SUN_OPTERON = -lfsu -lsunmath #ENDIF# -#SUN_FORTRAN#TAU_FORTRANLIBS_SUNCC = -lfsu #ENDIF# -#SUN386I#TAU_FORTRANLIBS = $(TAU_FORTRANLIBS_SUN_OPTERON) #ENDIF# -#SUNX86_64#TAU_FORTRANLIBS = $(TAU_FORTRANLIBS_SUN_OPTERON) #ENDIF# -#SUNCC#TAU_FORTRANLIBS = $(TAU_FORTRANLIBS_SUNCC) #ENDIF# -#SOL2#EXTRALIBS = -lsocket -lnsl #ENDIF# -#SUN386I#EXTRALIBS = -lsocket -lnsl -lrt #ENDIF# -#SUNX86_64#EXTRALIBS = -lsocket -lnsl -lrt #ENDIF# -#COMPAQ_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/cmplrs/fort90/for_main.o -L$(EXTRADIR)/lib -L$(EXTRADIR)/lib/cmplrs/fort90 -L$(EXTRADIR)/lib/cmplrs/fort90 -lUfor -lfor -lFutil -lm -lmld -lexc -lc #ENDIF# -#ABSOFT_FORTRAN#TAU_FORTRANLIBS = -L$(EXTRADIR)/lib -lfio -lf90math -lU77 -lf77math -lfio #ENDIF# -#LAHEY_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/fj90rt0.o -L$(EXTRADIR)/lib -lfj9i6 -lfj9f6 -lfj9e6 -lfccx86_6a #ENDIF# -#LAHEY64_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib64/fj90rt0.o -L$(EXTRADIR)/lib64 -lfj90f -lfj90i -lelf #ENDIF# -#HITACHI_FORTRAN#TAU_FORTRANLIBS = -lf90 -lhf90math #ENDIF# -#NEC_FORTRAN#TAU_FORTRANLIBS = -f90lib #ENDIF# -#COMPAQ_GUIDEF90#TAU_FORTRANLIBS = $(EXTRADIR)/lib/cmplrs/fort90/for_main.o -lfor #ENDIF# - - -#HITACHI#TAU_HITACHI_EXTRA = -L/usr/local/lib -llrz32 #ENDIF# - -## To use the standard F90 linker instead of TAU_LINKER + TAU_FORTRANLIBS, add -#GNU#TAU_CXXLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#GNU#TAU_GNUCXXLIBS = -L$(TAUGCCLIBDIR) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#OPEN64ORC#TAU_CXXLIBS = -lstdc++ #ENDIF# -#PATHSCALE_FORTRAN#TAU_CXXLIBS = -lstdc++ #ENDIF# -#LAHEY_FORTRAN#TAU_CXXLIBS = $(TAU_GNUCXXLIBS) /usr/lib/libc.a #ENDIF# -#NAGWARE_FORTRAN#TAU_CXXLIBS = $(TAU_GNUCXXLIBS) /usr/lib/libc.a #ENDIF# -#PGI#TAU_CXXLIBS = -lstd -lC #ENDIF# -#CRAYCNL#TAU_CXXLIBS = -L$(EXTRADIR)/lib -lstd -lC -lpgc #ENDIF# -#CRAYX1CC#TAU_CXXLIBS = -L/opt/ctl/CC/CC/lib -lC #ENDIF# - -TAU_SGI_INIT = /usr/lib32/c++init.o -#ENABLE64BIT#TAU_SGI_INIT = /usr/lib64/c++init.o #ENDIF# -#ENABLEN32BIT#TAU_SGI_INIT = /usr/lib32/c++init.o #ENDIF# -#ENABLE32BIT#TAU_SGI_INIT = /usr/lib/c++init.o #ENDIF# - -#SGICC#TAU_CXXLIBS = $(TAU_SGI_INIT) -lC #ENDIF# -#APPLECXX#TAU_CXXLIBS = -lstd -lC #ENDIF# -#SOL2#TAU_CXXLIBS = -lCstd -lCrun #ENDIF# -#SOL2CC#TAU_CXXLIBS_SUN_OPTERON = -lCstd -lCrun -lm #ENDIF# -#SUNCC#TAU_CXXLIBS_SUNCC = -lCstd -lCrun #ENDIF# -#SUN386I#TAU_CXXLIBS = $(TAU_CXXLIBS_SUN_OPTERON) #ENDIF# -#SUNCC#TAU_CXXLIBS = $(TAU_CXXLIBS_SUNCC) #ENDIF# -#SUNX86_64#TAU_CXXLIBS = $(TAU_CXXLIBS_SUN_OPTERON) #ENDIF# -#FUJITSU_SOLARIS#TAU_CXXLIBS = -lstd -lstdm #ENDIF# -#PPC64#TAU_XLCLIBS = -L$(EXTRADIRCXX)/$(TAU_FORLIBDIR) -libmc++ -lstdc++ #ENDIF# -#IBMXLCAPPLE#TAU_FORLIBDIR =lib #ENDIF# -#IBMXLCAPPLE#TAU_XLCLIBS = -L$(EXTRADIRCXX)/$(TAU_FORLIBDIR) -libmc++ -lstdc++ #ENDIF# -#BGL#TAU_XLCLIBS = -L$(EXTRADIRCXX)/blrts_dev_lib -L$(EXTRADIRCXX)/blrts_lib -libmc++ -L/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/lib -lstdc++ #ENDIF# -TAU_XLCLIBS = -L$(EXTRADIRCXX)/bglib -libmc++ -lstdc++ #ENDIF##BGP# -#SP1#TAU_XLCLIBS = -lC #ENDIF# -TAU_CXXLIBS = $(TAU_XLCLIBS) #ENDIF##USE_IBMXLC# -#USE_DECCXX#TAU_CXXLIBS = -lcxxstd -lcxx #ENDIF# -#USE_INTELCXX#TAU_CXXLIBS_INTEL = -lcprts -lPEPCF90 #ENDIF# -#USE_INTELCXX#TAU_CXXLIBS_INTEL = -lcprts #ENDIF# -#INTELIFORT#TAU_CXXLIBS_INTEL = -lcprts #ENDIF# -#INTEL81FIX#TAU_CXXLIBS_INTEL = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) -lcxa -lunwind#ENDIF# -#INTEL10FIX#TAU_CXXLIBS_INTEL = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#INTELCXXLIBICC#TAU_CXXLIBS_INTEL = -lcprts #ENDIF# -#USE_INTELCXX#TAU_CXXLIBS = $(TAU_CXXLIBS_INTEL) #ENDIF# -#APPLECXX#TAU_CXXLIBS = -lstdc++ -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lgcc_s.1 -lSystemStubs #ENDIF# - -# EXTERNAL PACKAGES: VAMPIRTRACE -#VAMPIRTRACE#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEMPI#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.mpi -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEOMPI#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.ompi -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEOMP#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.omp -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# - -# EXTERNAL PACKAGES: EPILOG -#SCALASCA#TAU_ELG_SERIAL_SUFFIX =.ser #ENDIF# -#EPILOG#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg$(TAU_ELG_SERIAL_SUFFIX) $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGMPI#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.mpi $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGOMPI#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.ompi $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGOMP#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.omp $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# - -# When using shared, we don't want -lelg.mpi or -lvt.mpi showing up -#FORCESHARED#TAU_LINKER_OPT3=#ENDIF# - -TAU_LINKER_OPT4 = $(LEXTRA1) -#HITACHI_OPENMP#TAU_LINKER_OPT4 = -lcompas -lpthreads -lc_r #ENDIF# -#OPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#SOL2CC_OPENMP#TAU_LINKER_OPT5 = -xopenmp #ENDIF# -#SUNCC_OPENMP#TAU_LINKER_OPT5 = -xopenmp=parallel #ENDIF# -#GNU#TAU_LINKER_OPT5 = #ENDIF# -#COMPAQCXX_OPENMP#TAU_LINKER_OPT5 = -omp #ENDIF# -#IBMXLC_OPENMP#TAU_LINKER_OPT5 = -qsmp=omp #ENDIF# -#OPEN64_OPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#GUIDE#TAU_LINKER_OPT5 = #ENDIF# -#PGIOPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#INTELOPENMP#TAU_LINKER_OPT5 = -openmp #ENDIF# - -# MALLINFO needs -lmalloc on sgi, sun -#SGIMP#TAU_LINKER_OPT6 = -lmalloc #ENDIF# -#SOL2#TAU_LINKER_OPT6 = #ENDIF# -#SUN386I#TAU_LINKER_OPT6 = -lmalloc #ENDIF# -#SUNX86_64#TAU_LINKER_OPT6 = -lmalloc #ENDIF# - -# We need -lCio with SGI CC 7.4+ -#SGICC#TAU_LINKER_OPT7 = -lCio #ENDIF# - -# charm -#TAU_CHARM#TAU_LINKER_OPT8 = -lconv-core #ENDIF# - -# extra libs -#SUN386I#TAU_LINKER_OPT9 = $(EXTRALIBS) #ENDIF# -#SUNX86_64#TAU_LINKER_OPT9 = $(EXTRALIBS) #ENDIF# -#SOL2#TAU_LINKER_OPT9 = $(ExTRALIBS) #ENDIF# - -#BGL#TAU_LINKER_OPT10 = -L/bgl/BlueLight/ppcfloor/bglsys/lib -lrts.rts #ENDIF# - -TAU_IBM_PYTHON_SHFLAG = -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp -Wl,-einitpytau#ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_PYTHON_SHFLAG = -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp -Wl,-einitpytau#ENDIF# -#KAI#TAU_IBM_PYTHON_SHFLAG = --backend -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp --backend -Wl,-einitpytau#ENDIF# -#ACC#TAU_HPUX_PYTHON_SHFLAG = -lstd_v2 -lCsup_v2 -lm -lcl -lc #ENDIF# - -TAU_IBM_LD_FLAGS = -binitfini:poe_remote_main #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_LD_FLAGS = -Wl,-binitfini:poe_remote_main #ENDIF# -#KAI#TAU_IBM_LD_FLAGS = --backend -binitfini:poe_remote_main #ENDIF# - - -#PYTHON#TAU_IBM_SHFLAGS = $(TAU_IBM_PYTHON_SHFLAG) #ENDIF# -#PYTHON#TAU_HPUX_SHFLAGS = $(TAU_HPUX_PYTHON_SHFLAG) #ENDIF# -#SP1#TAU_EXTRA_LIBRARY_FLAGS = $(TAU_IBM_SHFLAGS) #ENDIF# -#SOL2#TAU_EXTRA_LIBRARY_FLAGS = #ENDIF# -#SGIMP#TAU_EXTRA_LIBRARY_FLAGS = -lmalloc #ENDIF# -#HP#TAU_EXTRA_LIBRARY_FLAGS = $(TAU_HPUX_SHFLAGS) #ENDIF# - -TAU_MPI_WRAPPER_LIB= -L$(TAU_LIB_DIR) -lTauMpi$(TAU_CONFIG) #ENDIF##MPI# -#EPILOGMPI#TAU_MPI_WRAPPER_LIB= #ENDIF# -#EPILOGOMPI#TAU_MPI_WRAPPER_LIB= #ENDIF# - -############################################## -# Build TAU_LINKER_SHOPTS -#GNU#TAU_IBM_LINKER_SHOPTS=-Wl,-brtl -Wl,-bexpall #ENDIF# -TAU_IBM_LINKER_SHOPTS= -brtl -bexpall #ENDIF##USE_IBMXLC# -#KAI#TAU_IBM_LINKER_SHOPTS= --backend -brtl #ENDIF# -#SP1#TAU_LINKER_SHOPTS= $(TAU_IBM_LINKER_SHOPTS) #ENDIF# - -############################################## -# MPI _r suffix check (as in libmpi_r) -#MPI_R_SUFFIX#TAU_MPI_R_SUFFIX=_r #ENDIF# - -############################################## -# Flags to build a shared object: TAU_SHFLAGS -#GNU#AR_SHFLAGS = -shared #ENDIF# -#PGI#AR_SHFLAGS = -shared #ENDIF# -#SGICC#AR_SHFLAGS = -shared #ENDIF# -#APPLECXX#AR_SHFLAGS = -dynamiclib -flat_namespace -undefined suppress #ENDIF# -#SOL2#AR_SHFLAGS = -G #ENDIF# -#SUN386I#AR_SHFLAGS = -G #ENDIF# -#SUNX86_64#AR_SHFLAGS = -G #ENDIF# -AR_SHFLAGS = -G #ENDIF##USE_IBMXLC# -#USE_DECCXX#AR_SHFLAGS = -shared #ENDIF# -#USE_INTELCXX#AR_SHFLAGS = -shared #ENDIF# -#ACC#AR_SHFLAGS = -b #ENDIF# -TAU_SHFLAGS = $(AR_SHFLAGS) -o - -############# RANLIB Options ############# -TAU_RANLIB = echo "Built" -#APPLECXX#TAU_RANLIB = ranlib #ENDIF# -#IBMXLCAPPLE#TAU_RANLIB = ranlib #ENDIF# - -############################################## -TAU_AR = ar #ENDIF# -#SP1#TAU_AR = ar -X32 #ENDIF# -#IBM64#TAU_AR = ar -X64 #ENDIF# -#PPC64#TAU_AR = ar #ENDIF# -#IBM64LINUX#TAU_AR = ar #ENDIF# - - -############################################## -# PDT OPTIONS -# You can specify -pdtcompdir=intel -pdtarchdir=x86_64 -# If nothing is specified, PDTARCHDIR uses TAU_ARCH -PDTARCHDIRORIG=$(TAU_ARCH) -PDTARCHITECTURE=x86_64 -PDTARCHDIRFINAL=$(PDTARCHDIRORIG) -#PDTARCHITECTURE#PDTARCHDIRFINAL=$(PDTARCHITECTURE)#ENDIF# -PDTARCHDIR=$(PDTARCHDIRFINAL) -#PDTARCH#PDTARCHDIR=$(PDTARCHDIRFINAL)/$(PDTCOMPDIR)#ENDIF# - - -############################################## - -PROFILEOPTS = $(PROFILEOPT1) $(PROFILEOPT2) $(PROFILEOPT3) $(PROFILEOPT4) \ - $(PROFILEOPT5) $(PROFILEOPT6) $(PROFILEOPT7) $(PROFILEOPT8) \ - $(PROFILEOPT9) $(PROFILEOPT10) $(PROFILEOPT11) $(PROFILEOPT12) \ - $(PROFILEOPT13) $(PROFILEOPT14) $(PROFILEOPT15) $(PROFILEOPT16) \ - $(PROFILEOPT17) $(PROFILEOPT18) $(PROFILEOPT19) $(PROFILEOPT20) \ - $(PROFILEOPT21) $(PROFILEOPT22) $(PROFILEOPT23) $(PROFILEOPT24) \ - $(PROFILEOPT25) $(PROFILEOPT26) $(PROFILEOPT27) $(PROFILEOPT28) \ - $(PROFILEOPT29) $(PROFILEOPT30) $(PROFILEOPT31) $(PROFILEOPT32) \ - $(PROFILEOPT33) $(PROFILEOPT34) $(PROFILEOPT35) $(PROFILEOPT36) \ - $(PROFILEOPT37) $(PROFILEOPT38) $(PROFILEOPT39) $(PROFILEOPT40) \ - $(PROFILEOPT41) $(PROFILEOPT42) $(PROFILEOPT43) $(PROFILEOPT44) \ - $(PROFILEOPT45) $(PROFILEOPT46) $(PROFILEOPT47) $(PROFILEOPT48) \ - $(PROFILEOPT49) $(PROFILEOPT50) $(PROFILEOPT51) $(PROFILEOPT52) \ - $(PROFILEOPT53) $(PROFILEOPT54) $(PROFILEOPT55) $(PROFILEOPT56) \ - $(PROFILEOPT57) $(PROFILEOPT58) $(PROFILEOPT59) $(PROFILEOPT60) \ - $(PROFILEOPT61) $(PROFILEOPT62) $(PROFILEOPT63) $(PROFILEOPT64) \ - $(PROFILEOPT65) $(PROFILEOPT66) $(PROFILEOPT67) $(PROFILEOPT68) \ - $(PROFILEOPT69) $(PROFILEOPT70) $(PROFILEOPT71) $(PROFILEOPT72) \ - $(PROFILEOPT73) $(PROFILEOPT74) $(PROFILEOPT75) $(PROFILEOPT76) \ - $(TRACEOPT) - -############################################## - -TAU_LINKER_OPTS = $(TAU_LINKER_OPT1) $(TAU_LINKER_OPT2) $(TAU_LINKER_OPT3) \ - $(TAU_LINKER_OPT4) $(TAU_LINKER_OPT5) $(TAU_LINKER_OPT6) \ - $(TAU_LINKER_OPT7) $(TAU_LINKER_OPT8) $(TAU_LINKER_OPT9) \ - $(TAU_LINKER_OPT10) $(TAU_LINKER_OPT11) $(TAU_LINKER_OPT12) - -############################################## - -############# TAU Fortran #################### -TAU_LINKER=$(TAU_CXX) -#INTEL_FORTRAN##TAU_LINKER=$(TAU_F90) #ENDIF# -#INTEL32_FORTRAN##TAU_LINKER=$(TAU_F90) #ENDIF# -# Intel efc compiler acts as a linker - NO. Let C++ be the linker. - -############################################## -############# TAU Options #################### -TAUDEFS = $(PROFILEOPTS) - -TAUINC = -I$(TAU_INC_DIR) - -TAULIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAUMPILIBS = $(TAU_MPI_LIB) - -TAUMPIFLIBS = $(TAU_MPI_FLIB) - -### ACL S/W requirement -TAU_DEFS = $(TAUDEFS) - -TAU_INCLUDE = -I$(TAU_INC_DIR) -#PERFLIB#TAU_INCLUDE = -I$(PERFINCDIR) #ENDIF# -#PERFLIB#TAU_DEFS = #ENDIF# -#PERFLIB#TAU_COMPILER_EXTRA_OPTIONS=-optTau=-p #ENDIF# - -TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/Memory -#IBMXLCAPPLE#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# -#APPLECXX#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# - -TAU_LIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) -#PERFLIB#TAU_LIBS = #ENDIF# - -TAU_SHLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) -#PERFLIB#TAU_SHLIBS = #ENDIF# -TAU_EXLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) - -TAU_SHLIBS_NOSHOPTS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAU_DISABLE = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTauDisable - -TAU_MPI_INCLUDE = $(TAU_MPI_INC) - -TAU_MPI_LIBS = $(TAU_MPI_LIB) - -TAU_MPI_FLIBS = $(TAU_MPI_FLIB) - -## TAU TRACE INPUT LIBRARY (can build a trace converter using TAU TIL) -TAU_TRACE_INPUT_LIB = -L$(TAU_LIB_DIR) -lTAU_traceinput$(TAU_CONFIG) - -## Don't include -lpthread or -lsmarts. Let app. do that. -############################################# -## IBM SPECIFIC CHANGES TO TAU_MPI_LIBS -#SP1#TAU_MPI_LDFLAGS = $(TAU_IBM_LD_FLAGS) #ENDIF# -TAU_LDFLAGS = $(TAU_MPI_LDFLAGS) #ENDIF##MPI# -#SP1#TAU_IBM_MPI_LIBS = $(TAU_MPI_LIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_IBM_FMPI_LIBS = $(TAU_MPI_FLIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_MPI_LIBS_FLAGS= $(TAU_IBM_MPI_LIBS) #ENDIF# -#SP1#TAU_MPI_FLIBS_FLAGS = $(TAU_IBM_MPI_FLIBS) #ENDIF# -TAU_MPI_LIBS_FLAGS = $(TAU_MPI_LIB) #ENDIF##MPI# -TAU_MPI_FLIBS_FLAGS = $(TAU_MPI_FLIB) #ENDIF##MPI# -TAU_MPI_LIBS = $(TAU_MPI_LIBS_FLAGS) #ENDIF##MPI# -TAU_MPI_FLIBS = $(TAU_MPI_FLIBS_FLAGS) #ENDIF##MPI# - -#SP1#TAUMPILIBS = $(TAU_MPI_LIBS) #ENDIF# -#SP1#TAUMPIFLIBS = $(TAU_MPI_FLIBS) #ENDIF# -############################################# -#SHMEM#TAU_SHMEM_OBJS = TauShmemCray.o #ENDIF# -#SP1#TAU_SHMEM_OBJS = TauShmemTurbo.o #ENDIF# -#GPSHMEM#TAU_SHMEM_OBJS = TauShmemGpshmem.o #ENDIF# - -TAU_SHMEM_INCLUDE = $(TAU_SHMEM_INC) - -TAU_SHMEM_LIBS = -L$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/ -lTauShmem$(TAU_CONFIG) $(TAU_SHMEM_LIB) -############################################# -# TAU COMPILER SHELL SCRIPT OPTIONS -TAUCOMPILEROPTS= -optPdtDir="$(PDTDIR)/${PDTARCHDIR}"\ - -optPdtCOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optPdtCxxOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optTauInstr="$(TAU_BIN_DIR)/tau_instrumentor" \ - -optNoMpi \ - -optOpariDir="$(OPARIDIR)" -optOpariTool="$(TAU_OPARI_TOOL)" \ - -optTauCC="$(TAU_CC)" \ - -optTauIncludes="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE)" \ - -optTauDefs="$(TAU_DEFS)" \ - -optTauCompile="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE) $(TAU_DEFS) "\ - -optLinking="$(TAU_MPI_FLIBS) $(TAU_LIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - -optSharedLinking="$(TAU_MPI_FLIBS) $(TAU_EXLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - $(TAU_COMPILER_EXTRA_OPTIONS) \ - -optIncludeMemory="$(TAU_INCLUDE_MEMORY)" -############################################# - -TAU_SHAREDLIBS=$(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) -SHAREDEXTRAS= -#FORCESHARED#SHAREDEXTRAS=-optSharedLinkReset="$(TAU_SHAREDLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS) $(TAU_MPI_NOWRAP_FLIB)" -optShared #ENDIF# -TAU_COMPILER=$(TAU_BIN_DIR)/tau_compiler.sh $(TAUCOMPILEROPTS) $(SHAREDEXTRAS) -############################################# -# These options could be included in the application Makefile as -#CFLAGS = $(TAUDEFS) $(TAUINC) -# -#LIBS = $(TAULIBS) -# -# To run the application without Profiling/Tracing use -#CFLAGS = $(TAUINC) -# Don't use TAUDEFS but do include TAUINC -# Also ignore TAULIBS when Profiling/Tracing is not used. -############################################# - diff --git a/source/unres/src_MD-restraints-PM/Makefile_MPICH_ifort b/source/unres/src_MD-restraints-PM/Makefile_MPICH_ifort deleted file mode 100644 index b4342f9..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_MPICH_ifort +++ /dev/null @@ -1,127 +0,0 @@ -################################################################### -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - - -FC= ifort - -OPT = -O3 -ip - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include - - -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a - -ARCH = LINUX -PP = /lib/cpp -P - - -all: no_option - @echo "give optin GAB or E0LL2Y" - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - MP.o compare_s1.o prng.o \ - banach.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o test.o ssMD.o - -no_option: - -GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB-restraint.exe -GAB: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-restraint.exe -E0LL2Y: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -xdrf/libxdrf.a: - cd xdrf && make - - -clean: - /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -MD_A-MTS.o : MD_A-MTS.F - ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS2} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_aix_xlf b/source/unres/src_MD-restraints-PM/Makefile_aix_xlf deleted file mode 100644 index b226425..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_aix_xlf +++ /dev/null @@ -1,113 +0,0 @@ -CPPFLAGS = -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DSPLITELE -WF,-DISNAN -WF,-DAIX -#-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -INSTALL_DIR = -# -FC= mpxlf90 -qfixed -w - -OPT = -q64 - -FFLAGS = -c ${OPT} -O3 -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/unres_MD.exe -LIBS = -qipa - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F diff --git a/source/unres/src_MD-restraints-PM/Makefile_bigben b/source/unres/src_MD-restraints-PM/Makefile_bigben deleted file mode 100644 index 261dd8e..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_bigben +++ /dev/null @@ -1,138 +0,0 @@ -# -FC= ftn -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = ${OPT} -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-novec-noparint_barrier_corr-split.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 \ -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DPARVEC #-DPARINT -DPARINTDER - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_bigben-oldparm b/source/unres/src_MD-restraints-PM/Makefile_bigben-oldparm deleted file mode 100644 index 87d66c7..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_bigben-oldparm +++ /dev/null @@ -1,136 +0,0 @@ -# -FC= ftn -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = -fast -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-matgather-oldparm.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 -DPARVEC -DPARINT -DPARINTDER \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_bigben-tau b/source/unres/src_MD-restraints-PM/Makefile_bigben-tau deleted file mode 100644 index ee02905..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_bigben-tau +++ /dev/null @@ -1,137 +0,0 @@ -# -#FC= ftn -TAU_MAKEFILE=/usr/local/packages/TAU-2.17/tau-2.17/xt3/lib/Makefile.tau-mpi-pdt-pgi -FC=tau_f90.sh -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = -fast -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-noparint-barrier-tau.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 -DPARVEC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.pp.[fF] *.pp.inst.[fF] - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_galera b/source/unres/src_MD-restraints-PM/Makefile_galera deleted file mode 100644 index 899ec63..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_galera +++ /dev/null @@ -1,147 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI -DPGI -DISNAN \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -#INSTALL_DIR = /users/software/mpich2.x86_64/ -#INSTALL_DIR = /opt/mpi/mvapich2 -INSTALL_DIR = /opt/mpi/mvapich - -FC= ifort -FCL= ${INSTALL_DIR}/bin/mpif77 - -OPT = -O3 -ip -w -xHost - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -xHost -O3 -ipo -ipo_obj -no-prec-div -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_new_em64_hremd_mpich1.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -lpthread - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FCL} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -MD_A-MTS.o : MD_A-MTS.F - ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS2} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_intrepid b/source/unres/src_MD-restraints-PM/Makefile_intrepid deleted file mode 100644 index 2b57f9e..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_intrepid +++ /dev/null @@ -1,151 +0,0 @@ -# -FC=/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -OPT = -O4 -qarch=450 -qtune=450 -#OPT = -O3 -qarch=450 -qtune=450 -qdebug=function_trace -#OPT = -O -qarch=450 -qtune=450 -#OPT = -O0 -C -g -qarch=450 -qtune=450 #-qdebug=function_trace -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -#OPT1 = -O -g -qarch=450 -qtune=450 -#OPT1 = -O -g -qarch=450 -qtune=450 -qdebug=function_trace -OPT1 = ${OPT} -#OPT2 = -O2 -qarch=450 -qtune=450 -#OPT2 = -O2 -qarch=450 -qtune=450 -qdebug=function_trace -OPT2 = ${OPT} -#OPTE = -O4 -qarch=450 -qtune=450 -#OPTE = -O4 -qarch=450 -qtune=450 -OPTE=${OPT} - -CFLAGS = -c -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-O4-parcorr.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-O4-PARINT-parcorr.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-parvecmatint-O4-notau1.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-O4-notau1.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 -#-WF,-DPARINT -WF,-DPARINTDER -#-WF,-DPARVEC -WF,-DPARMAT -WF,-DMATGATHER - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -obj: ${object} - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -compinfo: compinfo.c - ${CC} ${CFLAGS} compinfo.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_single_gfortran b/source/unres/src_MD-restraints-PM/Makefile_single_gfortran deleted file mode 100644 index 3ef2052..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_single_gfortran +++ /dev/null @@ -1,130 +0,0 @@ -FC= gfortran -FFLAGS = -c ${OPT} -I. -FFLAGS1 = -c ${OPT1} -I. - -CC = cc - -CFLAGS = -DLINUX -DPGI -c - -OPT = -O -fbounds-check -g -OPT1 = -g - -#OPT = -fbounds-check -g -#OPT1 = -g - -# -Mvect <---slows down -# -Minline=name:matmat2 <---false convergence - -LIBS = -Lxdrf -lxdrf -#-DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -ARCH = LINUX -PP = /lib/cpp -P - -all: - @echo "Specify force field: GAB or E0LL2Y" - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - MP.o compare_s1.o prng_32.o \ - banach.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o test.o ssMD.o - -GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ - -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../bin/unres/MD/unres_gfortran_single_GAB.exe -GAB: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ - -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfortran_single_E0LL2Y.exe -E0LL2Y: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -xdrf/libxdrf.a: - cd xdrf && make - -clean: - /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean - -newconf.o: newconf.F - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.F - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS1} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS1} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS1} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -fitsq.o: fitsq.f - ${FC} ${FFLAGS1} ${CPPFLAGS} fitsq.f - -rmsd.o: rmsd.F - ${FC} ${FFLAGS1} ${CPPFLAGS} rmsd.F - -contact.o: contact.f - ${FC} ${FFLAGS1} ${CPPFLAGS} contact.f - -minim_jlee.o: minim_jlee.F - ${FC} ${FFLAGS1} ${CPPFLAGS} minim_jlee.F - -minimize_p.o: minimize_p.F - ${FC} ${FFLAGS1} ${CPPFLAGS} minimize_p.F - -gen_rand_conf.o: gen_rand_conf.F - ${FC} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F - - -test.o: test.F - ${FC} ${FFLAGS1} ${CPPFLAGS} test.F - -elecont.o: elecont.f - ${FC} ${FFLAGS} ${CPPFLAGS} elecont.f - -eigen.o: eigen.f - ${FC} ${FFLAGS1} eigen.f - -blas.o: blas.f - ${FC} ${FFLAGS1} blas.f - -add.o: add.f - ${FC} ${FFLAGS1} add.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/Makefile_single_ifort b/source/unres/src_MD-restraints-PM/Makefile_single_ifort deleted file mode 100644 index c651e39..0000000 --- a/source/unres/src_MD-restraints-PM/Makefile_single_ifort +++ /dev/null @@ -1,127 +0,0 @@ -FC = ifort -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -CC = cc - -CFLAGS = -DLINUX -DPGI -c - -OPT = -O3 -ip -w - -# -Mvect <---slows down -# -Minline=name:matmat2 <---false convergence - -LIBS = -Lxdrf -lxdrf -#-DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -ARCH = LINUX -PP = /lib/cpp -P - -all: - @echo "Specify force field: GAB or E0LL2Y" - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - MP.o compare_s1.o prng.o \ - banach.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o test.o ssMD.o - -GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ - -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: BIN = ../../../bin/unres/MD/unres_ifort_single_GAB.exe -GAB: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ - -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_single_E0LL2Y.exe -E0LL2Y: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -xdrf/libxdrf.a: - cd xdrf && make - -clean: - /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -MD_A-MTS.o : MD_A-MTS.F - ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS2} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-restraints-PM/README b/source/unres/src_MD-restraints-PM/README deleted file mode 100644 index 2b1d2be..0000000 --- a/source/unres/src_MD-restraints-PM/README +++ /dev/null @@ -1,2 +0,0 @@ -The program will fail if there is no "Makefile" file. -You must copy (cp MakeXXXX Makefile) or use a symbolic link (ln -s MakeXXXX Makefile) before compiling. diff --git a/source/unres/src_MD-restraints-PM/add.f b/source/unres/src_MD-restraints-PM/add.f deleted file mode 100644 index fd91a70..0000000 --- a/source/unres/src_MD-restraints-PM/add.f +++ /dev/null @@ -1,28 +0,0 @@ - SUBROUTINE ABRT - STOP 'IN ABRT' - END -C*MODULE MTHLIB *DECK VCLR - SUBROUTINE VCLR(A,INCA,N) -C - IMPLICIT DOUBLE PRECISION(A-H,O-Z) -C - DIMENSION A(*) -C - PARAMETER (ZERO=0.0D+00) -C -C ----- ZERO OUT VECTOR -A-, USING INCREMENT -INCA- ----- -C - IF (INCA .NE. 1) GO TO 200 - DO 110 L=1,N - A(L) = ZERO - 110 CONTINUE - RETURN -C - 200 CONTINUE - LA=1-INCA - DO 210 L=1,N - LA=LA+INCA - A(LA) = ZERO - 210 CONTINUE - RETURN - END diff --git a/source/unres/src_MD-restraints-PM/arcos.f b/source/unres/src_MD-restraints-PM/arcos.f deleted file mode 100644 index f054118..0000000 --- a/source/unres/src_MD-restraints-PM/arcos.f +++ /dev/null @@ -1,9 +0,0 @@ - FUNCTION ARCOS(X) - implicit real*8 (a-h,o-z) - include 'COMMON.GEO' - IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) - RETURN - 1 ARCOS=DACOS(X) - RETURN - END diff --git a/source/unres/src_MD-restraints-PM/banach.f b/source/unres/src_MD-restraints-PM/banach.f deleted file mode 100644 index 7c43d77..0000000 --- a/source/unres/src_MD-restraints-PM/banach.f +++ /dev/null @@ -1,99 +0,0 @@ -C -C********************** - SUBROUTINE BANACH(N,NMAX,A,X,osob) -C********************** -C Banachiewicz - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - DIMENSION A(NMAX,NMAX),X(NMAX),D(MAXRES6) - COMMON /BANII/ D - logical osob - osob=.false. - if (dabs(a(1,1)).lt.1.0d-15) then - osob=.true. - return - endif - D(1)=1./A(1,1) - DO 80 I=2,N - A(I,1)=A(1,I) - DO 81 J=2,I-1 - XX=A(J,I) - DO 82 K=1,J-1 - XX=XX-A(I,K)*A(J,K) - 82 CONTINUE - A(I,J)=XX - 81 CONTINUE - XX=A(I,I) - JJJJ=I-1 - DO 83 J=1,JJJJ - AIJ=A(I,J) - AIJD=AIJ*D(J) - A(I,J)=AIJD - XX=XX-AIJ*AIJD - 83 CONTINUE - if (dabs(xx).lt.1.0d-15) then - osob=.true. - return - endif - D(I)=1./XX - 80 CONTINUE -C - CALL BANAII(N,NMAX,A,X) - RETURN - END -C************************ - SUBROUTINE BANAII(N,NMAX,A,X) -C************************ - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - DIMENSION A(NMAX,NMAX),X(NMAX),D(MAXRES6) - COMMON /BANII/ D - DO 90 I=1,N - Z=X(I) - JJJJ=I-1 - DO 91 J=JJJJ,1,-1 - Z=Z-A(I,J)*X(J) - 91 CONTINUE - X(I)=Z - 90 CONTINUE - DO 92 I=N,1,-1 - Z=X(I)*D(I) - JJJJ=I+1 - DO 93 J=JJJJ,N - Z=Z-A(J,I)*X(J) - 93 CONTINUE - X(I)=Z - 92 CONTINUE - RETURN - END -C - SUBROUTINE MATINVERT(N,NMAX,A,A1,osob) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - DIMENSION A(NMAX,NMAX),A1(NMAX,NMAX),D(MAXRES6) - COMMON /BANII/ D - DIMENSION X(NMAX) - logical osob - DO I=1,N - X(I)=0.0 - ENDDO - X(1)=1.0 - CALL BANACH(N,NMAX,A,X,osob) - if (osob) return - DO I=1,N - A1(I,1)=X(I) - ENDDO - DO I=2,N - DO J=1,N - X(J)=0.0 - ENDDO - X(I)=1.0 - CALL BANAII(N,NMAX,A,X) - DO J=1,N - A1(J,I)=X(J) - ENDDO - ENDDO - RETURN - END - - diff --git a/source/unres/src_MD-restraints-PM/blas.f b/source/unres/src_MD-restraints-PM/blas.f deleted file mode 100644 index 142d821..0000000 --- a/source/unres/src_MD-restraints-PM/blas.f +++ /dev/null @@ -1,575 +0,0 @@ -C 10 NOV 94 - MWS - DNRM2: REMOVE FTNCHECK WARNINGS -C 11 JUN 94 - MWS - INCLUDE A COPY OF DGEMV (LEVEL TWO ROUTINE) -C 11 AUG 87 - MWS - SANITIZE FLOATING POINT CONSTANTS IN DNRM2 -C 26 MAR 87 - MWS - USE GENERIC SIGN IN DROTG -C 28 NOV 86 - STE - SUPPLY ALL LEVEL ONE BLAS -C 7 JUL 86 - JAB - SANITIZE FLOATING POINT CONSTANTS -C -C BASIC LINEAR ALGEBRA SUBPROGRAMS (BLAS) FROM LINPACK (LEVEL 1) -C -C THIS MODULE SHOULD BE COMPILED ONLY IF SPECIALLY CODED -C VERSIONS OF THESE ROUTINES ARE NOT AVAILABLE ON THE TARGET MACHINE -C -C*MODULE BLAS1 *DECK DASUM - DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX) -C -C TAKES THE SUM OF THE ABSOLUTE VALUES. -C JACK DONGARRA, LINPACK, 3/11/78. -C - DOUBLE PRECISION DX(1),DTEMP - INTEGER I,INCX,M,MP1,N,NINCX -C - DASUM = 0.0D+00 - DTEMP = 0.0D+00 - IF(N.LE.0)RETURN - IF(INCX.EQ.1)GO TO 20 -C -C CODE FOR INCREMENT NOT EQUAL TO 1 -C - NINCX = N*INCX - DO 10 I = 1,NINCX,INCX - DTEMP = DTEMP + ABS(DX(I)) - 10 CONTINUE - DASUM = DTEMP - RETURN -C -C CODE FOR INCREMENT EQUAL TO 1 -C -C -C CLEAN-UP LOOP -C - 20 M = MOD(N,6) - IF( M .EQ. 0 ) GO TO 40 - DO 30 I = 1,M - DTEMP = DTEMP + ABS(DX(I)) - 30 CONTINUE - IF( N .LT. 6 ) GO TO 60 - 40 MP1 = M + 1 - DO 50 I = MP1,N,6 - DTEMP = DTEMP + ABS(DX(I)) + ABS(DX(I + 1)) + ABS(DX(I + 2)) - * + ABS(DX(I + 3)) + ABS(DX(I + 4)) + ABS(DX(I + 5)) - 50 CONTINUE - 60 DASUM = DTEMP - RETURN - END -C*MODULE BLAS1 *DECK DAXPY - SUBROUTINE DAXPY(N,DA,DX,INCX,DY,INCY) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(1),DY(1) -C -C CONSTANT TIMES A VECTOR PLUS A VECTOR. -C DY(I) = DY(I) + DA * DX(I) -C USES UNROLLED LOOPS FOR INCREMENTS EQUAL TO ONE. -C JACK DONGARRA, LINPACK, 3/11/78. -C - IF(N.LE.0)RETURN - IF (DA .EQ. 0.0D+00) RETURN - IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20 -C -C CODE FOR UNEQUAL INCREMENTS OR EQUAL INCREMENTS -C NOT EQUAL TO 1 -C - IX = 1 - IY = 1 - IF(INCX.LT.0)IX = (-N+1)*INCX + 1 - IF(INCY.LT.0)IY = (-N+1)*INCY + 1 - DO 10 I = 1,N - DY(IY) = DY(IY) + DA*DX(IX) - IX = IX + INCX - IY = IY + INCY - 10 CONTINUE - RETURN -C -C CODE FOR BOTH INCREMENTS EQUAL TO 1 -C -C -C CLEAN-UP LOOP -C - 20 M = MOD(N,4) - IF( M .EQ. 0 ) GO TO 40 - DO 30 I = 1,M - DY(I) = DY(I) + DA*DX(I) - 30 CONTINUE - IF( N .LT. 4 ) RETURN - 40 MP1 = M + 1 - DO 50 I = MP1,N,4 - DY(I) = DY(I) + DA*DX(I) - DY(I + 1) = DY(I + 1) + DA*DX(I + 1) - DY(I + 2) = DY(I + 2) + DA*DX(I + 2) - DY(I + 3) = DY(I + 3) + DA*DX(I + 3) - 50 CONTINUE - RETURN - END -C*MODULE BLAS1 *DECK DCOPY - SUBROUTINE DCOPY(N,DX,INCX,DY,INCY) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(*),DY(*) -C -C COPIES A VECTOR. -C DY(I) <== DX(I) -C USES UNROLLED LOOPS FOR INCREMENTS EQUAL TO ONE. -C JACK DONGARRA, LINPACK, 3/11/78. -C - IF(N.LE.0)RETURN - IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20 -C -C CODE FOR UNEQUAL INCREMENTS OR EQUAL INCREMENTS -C NOT EQUAL TO 1 -C - IX = 1 - IY = 1 - IF(INCX.LT.0)IX = (-N+1)*INCX + 1 - IF(INCY.LT.0)IY = (-N+1)*INCY + 1 - DO 10 I = 1,N - DY(IY) = DX(IX) - IX = IX + INCX - IY = IY + INCY - 10 CONTINUE - RETURN -C -C CODE FOR BOTH INCREMENTS EQUAL TO 1 -C -C -C CLEAN-UP LOOP -C - 20 M = MOD(N,7) - IF( M .EQ. 0 ) GO TO 40 - DO 30 I = 1,M - DY(I) = DX(I) - 30 CONTINUE - IF( N .LT. 7 ) RETURN - 40 MP1 = M + 1 - DO 50 I = MP1,N,7 - DY(I) = DX(I) - DY(I + 1) = DX(I + 1) - DY(I + 2) = DX(I + 2) - DY(I + 3) = DX(I + 3) - DY(I + 4) = DX(I + 4) - DY(I + 5) = DX(I + 5) - DY(I + 6) = DX(I + 6) - 50 CONTINUE - RETURN - END -C*MODULE BLAS1 *DECK DDOT - DOUBLE PRECISION FUNCTION DDOT(N,DX,INCX,DY,INCY) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(1),DY(1) -C -C FORMS THE DOT PRODUCT OF TWO VECTORS. -C DOT = DX(I) * DY(I) -C USES UNROLLED LOOPS FOR INCREMENTS EQUAL TO ONE. -C JACK DONGARRA, LINPACK, 3/11/78. -C - DDOT = 0.0D+00 - DTEMP = 0.0D+00 - IF(N.LE.0)RETURN - IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20 -C -C CODE FOR UNEQUAL INCREMENTS OR EQUAL INCREMENTS -C NOT EQUAL TO 1 -C - IX = 1 - IY = 1 - IF(INCX.LT.0)IX = (-N+1)*INCX + 1 - IF(INCY.LT.0)IY = (-N+1)*INCY + 1 - DO 10 I = 1,N - DTEMP = DTEMP + DX(IX)*DY(IY) - IX = IX + INCX - IY = IY + INCY - 10 CONTINUE - DDOT = DTEMP - RETURN -C -C CODE FOR BOTH INCREMENTS EQUAL TO 1 -C -C -C CLEAN-UP LOOP -C - 20 M = MOD(N,5) - IF( M .EQ. 0 ) GO TO 40 - DO 30 I = 1,M - DTEMP = DTEMP + DX(I)*DY(I) - 30 CONTINUE - IF( N .LT. 5 ) GO TO 60 - 40 MP1 = M + 1 - DO 50 I = MP1,N,5 - DTEMP = DTEMP + DX(I)*DY(I) + DX(I + 1)*DY(I + 1) + - * DX(I + 2)*DY(I + 2) + DX(I + 3)*DY(I + 3) + DX(I + 4)*DY(I + 4) - 50 CONTINUE - 60 DDOT = DTEMP - RETURN - END -C*MODULE BLAS1 *DECK DNRM2 - DOUBLE PRECISION FUNCTION DNRM2 ( N, DX, INCX) - INTEGER NEXT - DOUBLE PRECISION DX(1), CUTLO, CUTHI, HITEST, SUM, XMAX,ZERO,ONE - DATA ZERO, ONE /0.0D+00, 1.0D+00/ -C -C EUCLIDEAN NORM OF THE N-VECTOR STORED IN DX() WITH STORAGE -C INCREMENT INCX . -C IF N .LE. 0 RETURN WITH RESULT = 0. -C IF N .GE. 1 THEN INCX MUST BE .GE. 1 -C -C C.L.LAWSON, 1978 JAN 08 -C -C FOUR PHASE METHOD USING TWO BUILT-IN CONSTANTS THAT ARE -C HOPEFULLY APPLICABLE TO ALL MACHINES. -C CUTLO = MAXIMUM OF SQRT(U/EPS) OVER ALL KNOWN MACHINES. -C CUTHI = MINIMUM OF SQRT(V) OVER ALL KNOWN MACHINES. -C WHERE -C EPS = SMALLEST NO. SUCH THAT EPS + 1. .GT. 1. -C U = SMALLEST POSITIVE NO. (UNDERFLOW LIMIT) -C V = LARGEST NO. (OVERFLOW LIMIT) -C -C BRIEF OUTLINE OF ALGORITHM.. -C -C PHASE 1 SCANS ZERO COMPONENTS. -C MOVE TO PHASE 2 WHEN A COMPONENT IS NONZERO AND .LE. CUTLO -C MOVE TO PHASE 3 WHEN A COMPONENT IS .GT. CUTLO -C MOVE TO PHASE 4 WHEN A COMPONENT IS .GE. CUTHI/M -C WHERE M = N FOR X() REAL AND M = 2*N FOR COMPLEX. -C -C VALUES FOR CUTLO AND CUTHI.. -C FROM THE ENVIRONMENTAL PARAMETERS LISTED IN THE IMSL CONVERTER -C DOCUMENT THE LIMITING VALUES ARE AS FOLLOWS.. -C CUTLO, S.P. U/EPS = 2**(-102) FOR HONEYWELL. CLOSE SECONDS ARE -C UNIVAC AND DEC AT 2**(-103) -C THUS CUTLO = 2**(-51) = 4.44089E-16 -C CUTHI, S.P. V = 2**127 FOR UNIVAC, HONEYWELL, AND DEC. -C THUS CUTHI = 2**(63.5) = 1.30438E19 -C CUTLO, D.P. U/EPS = 2**(-67) FOR HONEYWELL AND DEC. -C THUS CUTLO = 2**(-33.5) = 8.23181D-11 -C CUTHI, D.P. SAME AS S.P. CUTHI = 1.30438D+19 -C DATA CUTLO, CUTHI / 8.232D-11, 1.304D+19 / -C DATA CUTLO, CUTHI / 4.441E-16, 1.304E19 / - DATA CUTLO, CUTHI / 8.232D-11, 1.304D+19 / -C - J=0 - IF(N .GT. 0) GO TO 10 - DNRM2 = ZERO - GO TO 300 -C - 10 ASSIGN 30 TO NEXT - SUM = ZERO - NN = N * INCX -C BEGIN MAIN LOOP - I = 1 - 20 GO TO NEXT,(30, 50, 70, 110) - 30 IF( ABS(DX(I)) .GT. CUTLO) GO TO 85 - ASSIGN 50 TO NEXT - XMAX = ZERO -C -C PHASE 1. SUM IS ZERO -C - 50 IF( DX(I) .EQ. ZERO) GO TO 200 - IF( ABS(DX(I)) .GT. CUTLO) GO TO 85 -C -C PREPARE FOR PHASE 2. - ASSIGN 70 TO NEXT - GO TO 105 -C -C PREPARE FOR PHASE 4. -C - 100 I = J - ASSIGN 110 TO NEXT - SUM = (SUM / DX(I)) / DX(I) - 105 XMAX = ABS(DX(I)) - GO TO 115 -C -C PHASE 2. SUM IS SMALL. -C SCALE TO AVOID DESTRUCTIVE UNDERFLOW. -C - 70 IF( ABS(DX(I)) .GT. CUTLO ) GO TO 75 -C -C COMMON CODE FOR PHASES 2 AND 4. -C IN PHASE 4 SUM IS LARGE. SCALE TO AVOID OVERFLOW. -C - 110 IF( ABS(DX(I)) .LE. XMAX ) GO TO 115 - SUM = ONE + SUM * (XMAX / DX(I))**2 - XMAX = ABS(DX(I)) - GO TO 200 -C - 115 SUM = SUM + (DX(I)/XMAX)**2 - GO TO 200 -C -C -C PREPARE FOR PHASE 3. -C - 75 SUM = (SUM * XMAX) * XMAX -C -C -C FOR REAL OR D.P. SET HITEST = CUTHI/N -C FOR COMPLEX SET HITEST = CUTHI/(2*N) -C - 85 HITEST = CUTHI/N -C -C PHASE 3. SUM IS MID-RANGE. NO SCALING. -C - DO 95 J =I,NN,INCX - IF(ABS(DX(J)) .GE. HITEST) GO TO 100 - 95 SUM = SUM + DX(J)**2 - DNRM2 = SQRT( SUM ) - GO TO 300 -C - 200 CONTINUE - I = I + INCX - IF ( I .LE. NN ) GO TO 20 -C -C END OF MAIN LOOP. -C -C COMPUTE SQUARE ROOT AND ADJUST FOR SCALING. -C - DNRM2 = XMAX * SQRT(SUM) - 300 CONTINUE - RETURN - END -C*MODULE BLAS1 *DECK DROT - SUBROUTINE DROT (N,DX,INCX,DY,INCY,C,S) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(1),DY(1) -C -C APPLIES A PLANE ROTATION. -C DX(I) = C*DX(I) + S*DY(I) -C DY(I) = -S*DX(I) + C*DY(I) -C JACK DONGARRA, LINPACK, 3/11/78. -C - IF(N.LE.0)RETURN - IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20 -C -C CODE FOR UNEQUAL INCREMENTS OR EQUAL INCREMENTS NOT EQUAL -C TO 1 -C - IX = 1 - IY = 1 - IF(INCX.LT.0)IX = (-N+1)*INCX + 1 - IF(INCY.LT.0)IY = (-N+1)*INCY + 1 - DO 10 I = 1,N - DTEMP = C*DX(IX) + S*DY(IY) - DY(IY) = C*DY(IY) - S*DX(IX) - DX(IX) = DTEMP - IX = IX + INCX - IY = IY + INCY - 10 CONTINUE - RETURN -C -C CODE FOR BOTH INCREMENTS EQUAL TO 1 -C - 20 DO 30 I = 1,N - DTEMP = C*DX(I) + S*DY(I) - DY(I) = C*DY(I) - S*DX(I) - DX(I) = DTEMP - 30 CONTINUE - RETURN - END -C*MODULE BLAS1 *DECK DROTG - SUBROUTINE DROTG(DA,DB,C,S) -C -C CONSTRUCT GIVENS PLANE ROTATION. -C JACK DONGARRA, LINPACK, 3/11/78. -C - DOUBLE PRECISION DA,DB,C,S,ROE,SCALE,R,Z - DOUBLE PRECISION ZERO, ONE -C - PARAMETER (ZERO=0.0D+00, ONE=1.0D+00) -C -C----------------------------------------------------------------------- -C -C - ROE = DB - IF( ABS(DA) .GT. ABS(DB) ) ROE = DA - SCALE = ABS(DA) + ABS(DB) - IF( SCALE .NE. ZERO ) GO TO 10 - C = ONE - S = ZERO - R = ZERO - GO TO 20 -C - 10 R = SCALE*SQRT((DA/SCALE)**2 + (DB/SCALE)**2) - R = SIGN(ONE,ROE)*R - C = DA/R - S = DB/R - 20 Z = ONE - IF( ABS(DA) .GT. ABS(DB) ) Z = S - IF( ABS(DB) .GE. ABS(DA) .AND. C .NE. ZERO ) Z = ONE/C - DA = R - DB = Z - RETURN - END -C*MODULE BLAS1 *DECK DSCAL - SUBROUTINE DSCAL(N,DA,DX,INCX) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(1) -C -C SCALES A VECTOR BY A CONSTANT. -C DX(I) = DA * DX(I) -C USES UNROLLED LOOPS FOR INCREMENT EQUAL TO ONE. -C JACK DONGARRA, LINPACK, 3/11/78. -C - IF(N.LE.0)RETURN - IF(INCX.EQ.1)GO TO 20 -C -C CODE FOR INCREMENT NOT EQUAL TO 1 -C - NINCX = N*INCX - DO 10 I = 1,NINCX,INCX - DX(I) = DA*DX(I) - 10 CONTINUE - RETURN -C -C CODE FOR INCREMENT EQUAL TO 1 -C -C -C CLEAN-UP LOOP -C - 20 M = MOD(N,5) - IF( M .EQ. 0 ) GO TO 40 - DO 30 I = 1,M - DX(I) = DA*DX(I) - 30 CONTINUE - IF( N .LT. 5 ) RETURN - 40 MP1 = M + 1 - DO 50 I = MP1,N,5 - DX(I) = DA*DX(I) - DX(I + 1) = DA*DX(I + 1) - DX(I + 2) = DA*DX(I + 2) - DX(I + 3) = DA*DX(I + 3) - DX(I + 4) = DA*DX(I + 4) - 50 CONTINUE - RETURN - END -C*MODULE BLAS1 *DECK DSWAP - SUBROUTINE DSWAP (N,DX,INCX,DY,INCY) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(1),DY(1) -C -C INTERCHANGES TWO VECTORS. -C DX(I) <==> DY(I) -C USES UNROLLED LOOPS FOR INCREMENTS EQUAL ONE. -C JACK DONGARRA, LINPACK, 3/11/78. -C - IF(N.LE.0)RETURN - IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20 -C -C CODE FOR UNEQUAL INCREMENTS OR EQUAL INCREMENTS NOT EQUAL -C TO 1 -C - IX = 1 - IY = 1 - IF(INCX.LT.0)IX = (-N+1)*INCX + 1 - IF(INCY.LT.0)IY = (-N+1)*INCY + 1 - DO 10 I = 1,N - DTEMP = DX(IX) - DX(IX) = DY(IY) - DY(IY) = DTEMP - IX = IX + INCX - IY = IY + INCY - 10 CONTINUE - RETURN -C -C CODE FOR BOTH INCREMENTS EQUAL TO 1 -C -C -C CLEAN-UP LOOP -C - 20 M = MOD(N,3) - IF( M .EQ. 0 ) GO TO 40 - DO 30 I = 1,M - DTEMP = DX(I) - DX(I) = DY(I) - DY(I) = DTEMP - 30 CONTINUE - IF( N .LT. 3 ) RETURN - 40 MP1 = M + 1 - DO 50 I = MP1,N,3 - DTEMP = DX(I) - DX(I) = DY(I) - DY(I) = DTEMP - DTEMP = DX(I + 1) - DX(I + 1) = DY(I + 1) - DY(I + 1) = DTEMP - DTEMP = DX(I + 2) - DX(I + 2) = DY(I + 2) - DY(I + 2) = DTEMP - 50 CONTINUE - RETURN - END -C*MODULE BLAS1 *DECK IDAMAX - INTEGER FUNCTION IDAMAX(N,DX,INCX) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION DX(1) -C -C FINDS THE INDEX OF ELEMENT HAVING MAX. ABSOLUTE VALUE. -C JACK DONGARRA, LINPACK, 3/11/78. -C - IDAMAX = 0 - IF( N .LT. 1 ) RETURN - IDAMAX = 1 - IF(N.EQ.1)RETURN - IF(INCX.EQ.1)GO TO 20 -C -C CODE FOR INCREMENT NOT EQUAL TO 1 -C - IX = 1 - RMAX = ABS(DX(1)) - IX = IX + INCX - DO 10 I = 2,N - IF(ABS(DX(IX)).LE.RMAX) GO TO 5 - IDAMAX = I - RMAX = ABS(DX(IX)) - 5 IX = IX + INCX - 10 CONTINUE - RETURN -C -C CODE FOR INCREMENT EQUAL TO 1 -C - 20 RMAX = ABS(DX(1)) - DO 30 I = 2,N - IF(ABS(DX(I)).LE.RMAX) GO TO 30 - IDAMAX = I - RMAX = ABS(DX(I)) - 30 CONTINUE - RETURN - END -C*MODULE BLAS *DECK DGEMV - SUBROUTINE DGEMV(FORMA,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - CHARACTER*1 FORMA - DIMENSION A(LDA,*),X(*),Y(*) - PARAMETER (ZERO=0.0D+00, ONE=1.0D+00) -C -C CLONE OF -DGEMV- WRITTEN BY MIKE SCHMIDT -C - LOCY = 1 - IF(FORMA.EQ.'T') GO TO 200 -C -C Y = ALPHA * A * X + BETA * Y -C - IF(ALPHA.EQ.ONE .AND. BETA.EQ.ZERO) THEN - DO 110 I=1,M - Y(LOCY) = DDOT(N,A(I,1),LDA,X,INCX) - LOCY = LOCY+INCY - 110 CONTINUE - ELSE - DO 120 I=1,M - Y(LOCY) = ALPHA*DDOT(N,A(I,1),LDA,X,INCX) + BETA*Y(LOCY) - LOCY = LOCY+INCY - 120 CONTINUE - END IF - RETURN -C -C Y = ALPHA * A-TRANSPOSE * X + BETA * Y -C - 200 CONTINUE - IF(ALPHA.EQ.ONE .AND. BETA.EQ.ZERO) THEN - DO 210 I=1,N - Y(LOCY) = DDOT(M,A(1,I),1,X,INCX) - LOCY = LOCY+INCY - 210 CONTINUE - ELSE - DO 220 I=1,N - Y(LOCY) = ALPHA*DDOT(M,A(1,I),1,X,INCX) + BETA*Y(LOCY) - LOCY = LOCY+INCY - 220 CONTINUE - END IF - RETURN - END diff --git a/source/unres/src_MD-restraints-PM/bond_move.f b/source/unres/src_MD-restraints-PM/bond_move.f deleted file mode 100644 index 4843f60..0000000 --- a/source/unres/src_MD-restraints-PM/bond_move.f +++ /dev/null @@ -1,124 +0,0 @@ - subroutine bond_move(nbond,nstart,psi,lprint,error) -C Move NBOND fragment starting from the CA(nstart) by angle PSI. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - integer nbond,nstart - double precision psi - logical fail,error,lprint - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.MCM' - dimension x(3),e(3,3),e1(3),e2(3),e3(3),rot(3,3),trans(3,3) - error=.false. - nend=nstart+nbond - if (print_mc.gt.2) then - write (iout,*) 'nstart=',nstart,' nend=',nend,' nbond=',nbond - write (iout,*) 'psi=',psi - write (iout,'(a)') 'Original coordinates of the fragment' - do i=nstart,nend - write (iout,'(i5,3f10.5)') i,(c(j,i),j=1,3) - enddo - endif - if (nstart.lt.1 .or. nend .gt.nres .or. nbond.lt.2 .or. - & nbond.ge.nres-1) then - write (iout,'(a)') 'Bad data in BOND_MOVE.' - error=.true. - return - endif -C Generate the reference system. - i2=nend - i3=nstart - i4=nstart+1 - call refsys(i2,i3,i4,e1,e2,e3,error) -C Return, if couldn't define the reference system. - if (error) return -C Compute the transformation matrix. - cospsi=dcos(psi) - sinpsi=dsin(psi) - rot(1,1)=1.0D0 - rot(1,2)=0.0D0 - rot(1,3)=0.0D0 - rot(2,1)=0.0D0 - rot(2,2)=cospsi - rot(2,3)=-sinpsi - rot(3,1)=0.0D0 - rot(3,2)=sinpsi - rot(3,3)=cospsi - do i=1,3 - e(1,i)=e1(i) - e(2,i)=e2(i) - e(3,i)=e3(i) - enddo - - if (print_mc.gt.2) then - write (iout,'(a)') 'Reference system and matrix r:' - do i=1,3 - write(iout,'(i5,2(3f10.5,5x))')i,(e(i,j),j=1,3),(rot(i,j),j=1,3) - enddo - endif - - call matmult(rot,e,trans) - do i=1,3 - do j=1,3 - e(i,1)=e1(i) - e(i,2)=e2(i) - e(i,3)=e3(i) - enddo - enddo - call matmult(e,trans,trans) - - if (lprint) then - write (iout,'(a)') 'The trans matrix:' - do i=1,3 - write (iout,'(i5,3f10.5)') i,(trans(i,j),j=1,3) - enddo - endif - - do i=nstart,nend - do j=1,3 - rij=c(j,nstart) - do k=1,3 - rij=rij+trans(j,k)*(c(k,i)-c(k,nstart)) - enddo - x(j)=rij - enddo - do j=1,3 - c(j,i)=x(j) - enddo - enddo - - if (lprint) then - write (iout,'(a)') 'Rotated coordinates of the fragment' - do i=nstart,nend - write (iout,'(i5,3f10.5)') i,(c(j,i),j=1,3) - enddo - endif - -c call int_from_cart(.false.,lprint) - if (nstart.gt.1) then - theta(nstart+1)=alpha(nstart-1,nstart,nstart+1) - phi(nstart+2)=beta(nstart-1,nstart,nstart+1,nstart+2) - if (nstart.gt.2) phi(nstart+1)= - & beta(nstart-2,nstart-1,nstart,nstart+1) - endif - if (nend.lt.nres) then - theta(nend+1)=alpha(nend-1,nend,nend+1) - phi(nend+1)=beta(nend-2,nend-1,nend,nend+1) - if (nend.lt.nres-1) phi(nend+2)= - & beta(nend-1,nend,nend+1,nend+2) - endif - if (print_mc.gt.2) then - write (iout,'(/a,i3,a,i3,a/)') - & 'Moved internal coordinates of the ',nstart,'-',nend, - & ' fragment:' - do i=nstart+1,nstart+2 - write (iout,'(i5,2f10.5)') i,rad2deg*theta(i),rad2deg*phi(i) - enddo - do i=nend+1,nend+2 - write (iout,'(i5,2f10.5)') i,rad2deg*theta(i),rad2deg*phi(i) - enddo - endif - return - end diff --git a/source/unres/src_MD-restraints-PM/build.txt b/source/unres/src_MD-restraints-PM/build.txt deleted file mode 100644 index a5eba7c..0000000 --- a/source/unres/src_MD-restraints-PM/build.txt +++ /dev/null @@ -1 +0,0 @@ -cmake /users/czarek/UNRES/GIT/unres/ -DMPIF_LOCAL_DIR=/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh \ No newline at end of file diff --git a/source/unres/src_MD-restraints-PM/cartder.F b/source/unres/src_MD-restraints-PM/cartder.F deleted file mode 100644 index e2e8c1a..0000000 --- a/source/unres/src_MD-restraints-PM/cartder.F +++ /dev/null @@ -1,314 +0,0 @@ - subroutine cartder -*********************************************************************** -* This subroutine calculates the derivatives of the consecutive virtual -* bond vectors and the SC vectors in the virtual-bond angles theta and -* virtual-torsional angles phi, as well as the derivatives of SC vectors -* in the angles alpha and omega, describing the location of a side chain -* in its local coordinate system. -* -* The derivatives are stored in the following arrays: -* -* DDCDV - the derivatives of virtual-bond vectors DC in theta and phi. -* The structure is as follows: -* -* dDC(x,2)/dT(3),...,dDC(z,2)/dT(3),0, 0, 0 -* dDC(x,3)/dT(4),...,dDC(z,3)/dT(4),dDC(x,3)/dP(4),dDC(y,4)/dP(4),dDC(z,4)/dP(4) -* . . . . . . . . . . . . . . . . . . -* dDC(x,N-1)/dT(4),...,dDC(z,N-1)/dT(4),dDC(x,N-1)/dP(4),dDC(y,N-1)/dP(4),dDC(z,N-1)/dP(4) -* . -* . -* . -* dDC(x,N-1)/dT(N),...,dDC(z,N-1)/dT(N),dDC(x,N-1)/dP(N),dDC(y,N-1)/dP(N),dDC(z,N-1)/dP(N) -* -* DXDV - the derivatives of the side-chain vectors in theta and phi. -* The structure is same as above. -* -* DCDS - the derivatives of the side chain vectors in the local spherical -* andgles alph and omega: -* -* dX(x,2)/dA(2),dX(y,2)/dA(2),dX(z,2)/dA(2),dX(x,2)/dO(2),dX(y,2)/dO(2),dX(z,2)/dO(2) -* dX(x,3)/dA(3),dX(y,3)/dA(3),dX(z,3)/dA(3),dX(x,3)/dO(3),dX(y,3)/dO(3),dX(z,3)/dO(3) -* . -* . -* . -* dX(x,N-1)/dA(N-1),dX(y,N-1)/dA(N-1),dX(z,N-1)/dA(N-1),dX(x,N-1)/dO(N-1),dX(y,N-1)/dO(N-1),dX(z,N-1)/dO(N-1) -* -* Version of March '95, based on an early version of November '91. -* -*********************************************************************** - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - dimension drt(3,3,maxres),rdt(3,3,maxres),dp(3,3),temp(3,3), - & fromto(3,3,maxdim),prordt(3,3,maxres),prodrt(3,3,maxres) - dimension xx(3),xx1(3) -c common /przechowalnia/ fromto -* get the position of the jth ijth fragment of the chain coordinate system -* in the fromto array. - indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1 -* -* calculate the derivatives of transformation matrix elements in theta -* - do i=1,nres-2 - rdt(1,1,i)=-rt(1,2,i) - rdt(1,2,i)= rt(1,1,i) - rdt(1,3,i)= 0.0d0 - rdt(2,1,i)=-rt(2,2,i) - rdt(2,2,i)= rt(2,1,i) - rdt(2,3,i)= 0.0d0 - rdt(3,1,i)=-rt(3,2,i) - rdt(3,2,i)= rt(3,1,i) - rdt(3,3,i)= 0.0d0 - enddo -* -* derivatives in phi -* - do i=2,nres-2 - drt(1,1,i)= 0.0d0 - drt(1,2,i)= 0.0d0 - drt(1,3,i)= 0.0d0 - drt(2,1,i)= rt(3,1,i) - drt(2,2,i)= rt(3,2,i) - drt(2,3,i)= rt(3,3,i) - drt(3,1,i)=-rt(2,1,i) - drt(3,2,i)=-rt(2,2,i) - drt(3,3,i)=-rt(2,3,i) - enddo -* -* generate the matrix products of type r(i)t(i)...r(j)t(j) -* - do i=2,nres-2 - ind=indmat(i,i+1) - do k=1,3 - do l=1,3 - temp(k,l)=rt(k,l,i) - enddo - enddo - do k=1,3 - do l=1,3 - fromto(k,l,ind)=temp(k,l) - enddo - enddo - do j=i+1,nres-2 - ind=indmat(i,j+1) - do k=1,3 - do l=1,3 - dpkl=0.0d0 - do m=1,3 - dpkl=dpkl+temp(k,m)*rt(m,l,j) - enddo - dp(k,l)=dpkl - fromto(k,l,ind)=dpkl - enddo - enddo - do k=1,3 - do l=1,3 - temp(k,l)=dp(k,l) - enddo - enddo - enddo - enddo -* -* Calculate derivatives. -* - ind1=0 - do i=1,nres-2 - ind1=ind1+1 -* -* Derivatives of DC(i+1) in theta(i+2) -* - do j=1,3 - do k=1,2 - dpjk=0.0D0 - do l=1,3 - dpjk=dpjk+prod(j,l,i)*rdt(l,k,i) - enddo - dp(j,k)=dpjk - prordt(j,k,i)=dp(j,k) - enddo - dp(j,3)=0.0D0 - dcdv(j,ind1)=vbld(i+1)*dp(j,1) - enddo -* -* Derivatives of SC(i+1) in theta(i+2) -* - xx1(1)=-0.5D0*xloc(2,i+1) - xx1(2)= 0.5D0*xloc(1,i+1) - do j=1,3 - xj=0.0D0 - do k=1,2 - xj=xj+r(j,k,i)*xx1(k) - enddo - xx(j)=xj - enddo - do j=1,3 - rj=0.0D0 - do k=1,3 - rj=rj+prod(j,k,i)*xx(k) - enddo - dxdv(j,ind1)=rj - enddo -* -* Derivatives of SC(i+1) in theta(i+3). The have to be handled differently -* than the other off-diagonal derivatives. -* - do j=1,3 - dxoiij=0.0D0 - do k=1,3 - dxoiij=dxoiij+dp(j,k)*xrot(k,i+2) - enddo - dxdv(j,ind1+1)=dxoiij - enddo -cd print *,ind1+1,(dxdv(j,ind1+1),j=1,3) -* -* Derivatives of DC(i+1) in phi(i+2) -* - do j=1,3 - do k=1,3 - dpjk=0.0 - do l=2,3 - dpjk=dpjk+prod(j,l,i)*drt(l,k,i) - enddo - dp(j,k)=dpjk - prodrt(j,k,i)=dp(j,k) - enddo - dcdv(j+3,ind1)=vbld(i+1)*dp(j,1) - enddo -* -* Derivatives of SC(i+1) in phi(i+2) -* - xx(1)= 0.0D0 - xx(3)= xloc(2,i+1)*r(2,2,i)+xloc(3,i+1)*r(2,3,i) - xx(2)=-xloc(2,i+1)*r(3,2,i)-xloc(3,i+1)*r(3,3,i) - do j=1,3 - rj=0.0D0 - do k=2,3 - rj=rj+prod(j,k,i)*xx(k) - enddo - dxdv(j+3,ind1)=-rj - enddo -* -* Derivatives of SC(i+1) in phi(i+3). -* - do j=1,3 - dxoiij=0.0D0 - do k=1,3 - dxoiij=dxoiij+dp(j,k)*xrot(k,i+2) - enddo - dxdv(j+3,ind1+1)=dxoiij - enddo -* -* Calculate the derivatives of DC(i+1) and SC(i+1) in theta(i+3) thru -* theta(nres) and phi(i+3) thru phi(nres). -* - do j=i+1,nres-2 - ind1=ind1+1 - ind=indmat(i+1,j+1) -cd print *,'i=',i,' j=',j,' ind=',ind,' ind1=',ind1 - do k=1,3 - do l=1,3 - tempkl=0.0D0 - do m=1,2 - tempkl=tempkl+prordt(k,m,i)*fromto(m,l,ind) - enddo - temp(k,l)=tempkl - enddo - enddo -cd print '(9f8.3)',((fromto(k,l,ind),l=1,3),k=1,3) -cd print '(9f8.3)',((prod(k,l,i),l=1,3),k=1,3) -cd print '(9f8.3)',((temp(k,l),l=1,3),k=1,3) -* Derivatives of virtual-bond vectors in theta - do k=1,3 - dcdv(k,ind1)=vbld(i+1)*temp(k,1) - enddo -cd print '(3f8.3)',(dcdv(k,ind1),k=1,3) -* Derivatives of SC vectors in theta - do k=1,3 - dxoijk=0.0D0 - do l=1,3 - dxoijk=dxoijk+temp(k,l)*xrot(l,j+2) - enddo - dxdv(k,ind1+1)=dxoijk - enddo -* -*--- Calculate the derivatives in phi -* - do k=1,3 - do l=1,3 - tempkl=0.0D0 - do m=1,3 - tempkl=tempkl+prodrt(k,m,i)*fromto(m,l,ind) - enddo - temp(k,l)=tempkl - enddo - enddo - do k=1,3 - dcdv(k+3,ind1)=vbld(i+1)*temp(k,1) - enddo - do k=1,3 - dxoijk=0.0D0 - do l=1,3 - dxoijk=dxoijk+temp(k,l)*xrot(l,j+2) - enddo - dxdv(k+3,ind1+1)=dxoijk - enddo - enddo - enddo -* -* Derivatives in alpha and omega: -* - do i=2,nres-1 -c dsci=dsc(itype(i)) - dsci=vbld(i+nres) -#ifdef OSF - alphi=alph(i) - omegi=omeg(i) - if(alphi.ne.alphi) alphi=100.0 - if(omegi.ne.omegi) omegi=-100.0 -#else - alphi=alph(i) - omegi=omeg(i) -#endif -cd print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi - cosalphi=dcos(alphi) - sinalphi=dsin(alphi) - cosomegi=dcos(omegi) - sinomegi=dsin(omegi) - temp(1,1)=-dsci*sinalphi - temp(2,1)= dsci*cosalphi*cosomegi - temp(3,1)=-dsci*cosalphi*sinomegi - temp(1,2)=0.0D0 - temp(2,2)=-dsci*sinalphi*sinomegi - temp(3,2)=-dsci*sinalphi*cosomegi - theta2=pi-0.5D0*theta(i+1) - cost2=dcos(theta2) - sint2=dsin(theta2) - jjj=0 -cd print *,((temp(l,k),l=1,3),k=1,2) - do j=1,2 - xp=temp(1,j) - yp=temp(2,j) - xxp= xp*cost2+yp*sint2 - yyp=-xp*sint2+yp*cost2 - zzp=temp(3,j) - xx(1)=xxp - xx(2)=yyp*r(2,2,i-1)+zzp*r(2,3,i-1) - xx(3)=yyp*r(3,2,i-1)+zzp*r(3,3,i-1) - do k=1,3 - dj=0.0D0 - do l=1,3 - dj=dj+prod(k,l,i-1)*xx(l) - enddo - dxds(jjj+k,i)=dj - enddo - jjj=jjj+3 - enddo - enddo - return - end - diff --git a/source/unres/src_MD-restraints-PM/cartprint.f b/source/unres/src_MD-restraints-PM/cartprint.f deleted file mode 100644 index d79409e..0000000 --- a/source/unres/src_MD-restraints-PM/cartprint.f +++ /dev/null @@ -1,19 +0,0 @@ - subroutine cartprint - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - write (iout,100) - do i=1,nres - write (iout,110) restyp(itype(i)),i,c(1,i),c(2,i), - & c(3,i),c(1,nres+i),c(2,nres+i),c(3,nres+i) - enddo - 100 format (//' alpha-carbon coordinates ', - & ' centroid coordinates'/ - 1 ' ', 6X,'X',11X,'Y',11X,'Z', - & 10X,'X',11X,'Y',11X,'Z') - 110 format (a,'(',i3,')',6f12.5) - return - end diff --git a/source/unres/src_MD-restraints-PM/chainbuild.F b/source/unres/src_MD-restraints-PM/chainbuild.F deleted file mode 100644 index 45a1a53..0000000 --- a/source/unres/src_MD-restraints-PM/chainbuild.F +++ /dev/null @@ -1,274 +0,0 @@ - subroutine chainbuild -C -C Build the virtual polypeptide chain. Side-chain centroids are moveable. -C As of 2/17/95. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - logical lprn -C Set lprn=.true. for debugging - lprn = .false. -C -C Define the origin and orientation of the coordinate system and locate the -C first three CA's and SC(2). -C - call orig_frame -* -* Build the alpha-carbon chain. -* - do i=4,nres - call locate_next_res(i) - enddo -C -C First and last SC must coincide with the corresponding CA. -C - do j=1,3 - dc(j,nres+1)=0.0D0 - dc_norm(j,nres+1)=0.0D0 - dc(j,nres+nres)=0.0D0 - dc_norm(j,nres+nres)=0.0D0 - c(j,nres+1)=c(j,1) - c(j,nres+nres)=c(j,nres) - enddo -* -* Temporary diagnosis -* - if (lprn) then - - call cartprint - write (iout,'(/a)') 'Recalculated internal coordinates' - do i=2,nres-1 - do j=1,3 - c(j,maxres2)=0.5D0*(c(j,i-1)+c(j,i+1)) - enddo - be=0.0D0 - if (i.gt.3) be=rad2deg*beta(i-3,i-2,i-1,i) - be1=rad2deg*beta(nres+i,i,maxres2,i+1) - alfai=0.0D0 - if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i) - write (iout,1212) restyp(itype(i)),i,dist(i-1,i), - & alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,maxres2),be1 - enddo - 1212 format (a3,'(',i3,')',2(f10.5,2f10.2)) - - endif - - return - end -c------------------------------------------------------------------------- - subroutine orig_frame -C -C Define the origin and orientation of the coordinate system and locate -C the first three atoms. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.VAR' - cost=dcos(theta(3)) - sint=dsin(theta(3)) - t(1,1,1)=-cost - t(1,2,1)=-sint - t(1,3,1)= 0.0D0 - t(2,1,1)=-sint - t(2,2,1)= cost - t(2,3,1)= 0.0D0 - t(3,1,1)= 0.0D0 - t(3,2,1)= 0.0D0 - t(3,3,1)= 1.0D0 - r(1,1,1)= 1.0D0 - r(1,2,1)= 0.0D0 - r(1,3,1)= 0.0D0 - r(2,1,1)= 0.0D0 - r(2,2,1)= 1.0D0 - r(2,3,1)= 0.0D0 - r(3,1,1)= 0.0D0 - r(3,2,1)= 0.0D0 - r(3,3,1)= 1.0D0 - do i=1,3 - do j=1,3 - rt(i,j,1)=t(i,j,1) - enddo - enddo - do i=1,3 - do j=1,3 - prod(i,j,1)=0.0D0 - prod(i,j,2)=t(i,j,1) - enddo - prod(i,i,1)=1.0D0 - enddo - c(1,1)=0.0D0 - c(2,1)=0.0D0 - c(3,1)=0.0D0 - c(1,2)=vbld(2) - c(2,2)=0.0D0 - c(3,2)=0.0D0 - dc(1,0)=0.0d0 - dc(2,0)=0.0D0 - dc(3,0)=0.0D0 - dc(1,1)=vbld(2) - dc(2,1)=0.0D0 - dc(3,1)=0.0D0 - dc_norm(1,0)=0.0D0 - dc_norm(2,0)=0.0D0 - dc_norm(3,0)=0.0D0 - dc_norm(1,1)=1.0D0 - dc_norm(2,1)=0.0D0 - dc_norm(3,1)=0.0D0 - do j=1,3 - dc_norm(j,2)=prod(j,1,2) - dc(j,2)=vbld(3)*prod(j,1,2) - c(j,3)=c(j,2)+dc(j,2) - enddo - call locate_side_chain(2) - return - end -c----------------------------------------------------------------------------- - subroutine locate_next_res(i) -C -C Locate CA(i) and SC(i-1) -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' -C -C Define the rotation matrices corresponding to CA(i) -C -#ifdef OSF - theti=theta(i) - if (theti.ne.theti) theti=100.0 - phii=phi(i) - if (phii.ne.phii) phii=180.0 -#else - theti=theta(i) - phii=phi(i) -#endif - cost=dcos(theti) - sint=dsin(theti) - cosphi=dcos(phii) - sinphi=dsin(phii) -* Define the matrices of the rotation about the virtual-bond valence angles -* theta, T(i,j,k), virtual-bond dihedral angles gamma (miscalled PHI in this -* program), R(i,j,k), and, the cumulative matrices of rotation RT - t(1,1,i-2)=-cost - t(1,2,i-2)=-sint - t(1,3,i-2)= 0.0D0 - t(2,1,i-2)=-sint - t(2,2,i-2)= cost - t(2,3,i-2)= 0.0D0 - t(3,1,i-2)= 0.0D0 - t(3,2,i-2)= 0.0D0 - t(3,3,i-2)= 1.0D0 - r(1,1,i-2)= 1.0D0 - r(1,2,i-2)= 0.0D0 - r(1,3,i-2)= 0.0D0 - r(2,1,i-2)= 0.0D0 - r(2,2,i-2)=-cosphi - r(2,3,i-2)= sinphi - r(3,1,i-2)= 0.0D0 - r(3,2,i-2)= sinphi - r(3,3,i-2)= cosphi - rt(1,1,i-2)=-cost - rt(1,2,i-2)=-sint - rt(1,3,i-2)=0.0D0 - rt(2,1,i-2)=sint*cosphi - rt(2,2,i-2)=-cost*cosphi - rt(2,3,i-2)=sinphi - rt(3,1,i-2)=-sint*sinphi - rt(3,2,i-2)=cost*sinphi - rt(3,3,i-2)=cosphi - call matmult(prod(1,1,i-2),rt(1,1,i-2),prod(1,1,i-1)) - do j=1,3 - dc_norm(j,i-1)=prod(j,1,i-1) - dc(j,i-1)=vbld(i)*prod(j,1,i-1) - c(j,i)=c(j,i-1)+dc(j,i-1) - enddo -cd print '(2i3,2(3f10.5,5x))', i-1,i,(dc(j,i-1),j=1,3),(c(j,i),j=1,3) -C -C Now calculate the coordinates of SC(i-1) -C - call locate_side_chain(i-1) - return - end -c----------------------------------------------------------------------------- - subroutine locate_side_chain(i) -C -C Locate the side-chain centroid i, 1 < i < NRES. Put in C(*,NRES+i). -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - dimension xx(3) - -c dsci=dsc(itype(i)) -c dsci_inv=dsc_inv(itype(i)) - dsci=vbld(i+nres) - dsci_inv=vbld_inv(i+nres) -#ifdef OSF - alphi=alph(i) - omegi=omeg(i) - if (alphi.ne.alphi) alphi=100.0 - if (omegi.ne.omegi) omegi=-100.0 -#else - alphi=alph(i) - omegi=omeg(i) -#endif - cosalphi=dcos(alphi) - sinalphi=dsin(alphi) - cosomegi=dcos(omegi) - sinomegi=dsin(omegi) - xp= dsci*cosalphi - yp= dsci*sinalphi*cosomegi - zp=-dsci*sinalphi*sinomegi -* Now we have to rotate the coordinate system by 180-theta(i)/2 so as to get its -* X-axis aligned with the vector DC(*,i) - theta2=pi-0.5D0*theta(i+1) - cost2=dcos(theta2) - sint2=dsin(theta2) - xx(1)= xp*cost2+yp*sint2 - xx(2)=-xp*sint2+yp*cost2 - xx(3)= zp -cd print '(a3,i3,3f10.5,5x,3f10.5)',restyp(itype(i)),i, -cd & xp,yp,zp,(xx(k),k=1,3) - do j=1,3 - xloc(j,i)=xx(j) - enddo -* Bring the SC vectors to the common coordinate system. - xx(1)=xloc(1,i) - xx(2)=xloc(2,i)*r(2,2,i-1)+xloc(3,i)*r(2,3,i-1) - xx(3)=xloc(2,i)*r(3,2,i-1)+xloc(3,i)*r(3,3,i-1) - do j=1,3 - xrot(j,i)=xx(j) - enddo - do j=1,3 - rj=0.0D0 - do k=1,3 - rj=rj+prod(j,k,i-1)*xx(k) - enddo - dc(j,nres+i)=rj - dc_norm(j,nres+i)=rj*dsci_inv - c(j,nres+i)=c(j,i)+rj - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/change.awk b/source/unres/src_MD-restraints-PM/change.awk deleted file mode 100644 index d192a6e..0000000 --- a/source/unres/src_MD-restraints-PM/change.awk +++ /dev/null @@ -1,11 +0,0 @@ -{ - if($0==" include 'COMMON.LANGEVIN'") { - print "#ifndef LANG0" - print " include 'COMMON.LANGEVIN'" - print "#else" - print " include 'COMMON.LANGEVIN.lang0'" - print "#endif" - }else{ - print $0 - } -} diff --git a/source/unres/src_MD-restraints-PM/check_bond.f b/source/unres/src_MD-restraints-PM/check_bond.f deleted file mode 100644 index c8a4ad1..0000000 --- a/source/unres/src_MD-restraints-PM/check_bond.f +++ /dev/null @@ -1,20 +0,0 @@ - subroutine check_bond -C Subroutine is checking if the fitted function which describs sc_rot_pot -C is correct, printing, alpha,beta, energy, data - for some known theta. -C theta angle is read from the input file. Sc_rot_pot are printed -C for the second residue in sequance. - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.CHAIN' - double precision energia(0:n_ene) - it=itype(2) - do i=1,101 - vbld(nres+2)=0.5d0+0.05d0*(i-1) - call chainbuild - call etotal(energia) - write (2,*) vbld(nres+2),energia(17) - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/check_sc_distr.f b/source/unres/src_MD-restraints-PM/check_sc_distr.f deleted file mode 100644 index db2ed1b..0000000 --- a/source/unres/src_MD-restraints-PM/check_sc_distr.f +++ /dev/null @@ -1,43 +0,0 @@ - subroutine check_sc_distr - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.TIME1' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - logical fail - double precision varia(maxvar) - double precision hrtime,mintime,sectime - parameter (MaxSample=10000000,delt=1.0D0/MaxSample) - dimension prob(0:72,0:90) - dV=2.0D0*5.0D0*deg2rad*deg2rad - print *,'dv=',dv - do 10 it=1,1 - if (it.eq.10) goto 10 - open (20,file=restyp(it)//'_distr.sdc',status='unknown') - call gen_side(it,90.0D0*deg2rad,al,om,fail) - close (20) - goto 10 - open (20,file=restyp(it)//'_distr1.sdc',status='unknown') - do i=0,90 - do j=0,72 - prob(j,i)=0.0D0 - enddo - enddo - do isample=1,MaxSample - call gen_side(it,90.0D0*deg2rad,al,om) - indal=rad2deg*al/2 - indom=(rad2deg*om+180.0D0)/5 - prob(indom,indal)=prob(indom,indal)+delt - enddo - do i=45,90 - do j=0,72 - write (20,'(2f10.3,1pd15.5)') 2*i+0.0D0,5*j-180.0D0, - & prob(j,i)/dV - enddo - enddo - 10 continue - return - end diff --git a/source/unres/src_MD-restraints-PM/checkder_p.F b/source/unres/src_MD-restraints-PM/checkder_p.F deleted file mode 100644 index 4d0379e..0000000 --- a/source/unres/src_MD-restraints-PM/checkder_p.F +++ /dev/null @@ -1,713 +0,0 @@ - subroutine check_cartgrad -C Check the gradient of Cartesian coordinates in internal coordinates. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.DERIV' - include 'COMMON.SCCOR' - dimension temp(6,maxres),xx(3),gg(3) - indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1 -* -* Check the gradient of the virtual-bond and SC vectors in the internal -* coordinates. -* - aincr=1.0d-7 - aincr2=5.0d-8 - call cartder - write (iout,'(a)') '**************** dx/dalpha' - write (iout,'(a)') - do i=2,nres-1 - alphi=alph(i) - alph(i)=alph(i)+aincr - do k=1,3 - temp(k,i)=dc(k,nres+i) - enddo - call chainbuild - do k=1,3 - gg(k)=(dc(k,nres+i)-temp(k,i))/aincr - xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr)) - enddo - write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)') - & i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3) - write (iout,'(a)') - alph(i)=alphi - call chainbuild - enddo - write (iout,'(a)') - write (iout,'(a)') '**************** dx/domega' - write (iout,'(a)') - do i=2,nres-1 - omegi=omeg(i) - omeg(i)=omeg(i)+aincr - do k=1,3 - temp(k,i)=dc(k,nres+i) - enddo - call chainbuild - do k=1,3 - gg(k)=(dc(k,nres+i)-temp(k,i))/aincr - xx(k)=dabs((gg(k)-dxds(k+3,i))/ - & (aincr*dabs(dxds(k+3,i))+aincr)) - enddo - write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)') - & i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3) - write (iout,'(a)') - omeg(i)=omegi - call chainbuild - enddo - write (iout,'(a)') - write (iout,'(a)') '**************** dx/dtheta' - write (iout,'(a)') - do i=3,nres - theti=theta(i) - theta(i)=theta(i)+aincr - do j=i-1,nres-1 - do k=1,3 - temp(k,j)=dc(k,nres+j) - enddo - enddo - call chainbuild - do j=i-1,nres-1 - ii = indmat(i-2,j) -c print *,'i=',i-2,' j=',j-1,' ii=',ii - do k=1,3 - gg(k)=(dc(k,nres+j)-temp(k,j))/aincr - xx(k)=dabs((gg(k)-dxdv(k,ii))/ - & (aincr*dabs(dxdv(k,ii))+aincr)) - enddo - write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') - & i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3) - write(iout,'(a)') - enddo - write (iout,'(a)') - theta(i)=theti - call chainbuild - enddo - write (iout,'(a)') '***************** dx/dphi' - write (iout,'(a)') - do i=4,nres - phi(i)=phi(i)+aincr - do j=i-1,nres-1 - do k=1,3 - temp(k,j)=dc(k,nres+j) - enddo - enddo - call chainbuild - do j=i-1,nres-1 - ii = indmat(i-2,j) -c print *,'ii=',ii - do k=1,3 - gg(k)=(dc(k,nres+j)-temp(k,j))/aincr - xx(k)=dabs((gg(k)-dxdv(k+3,ii))/ - & (aincr*dabs(dxdv(k+3,ii))+aincr)) - enddo - write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') - & i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3) - write(iout,'(a)') - enddo - phi(i)=phi(i)-aincr - call chainbuild - enddo - write (iout,'(a)') '****************** ddc/dtheta' - do i=1,nres-2 - thet=theta(i+2) - theta(i+2)=thet+aincr - do j=i,nres - do k=1,3 - temp(k,j)=dc(k,j) - enddo - enddo - call chainbuild - do j=i+1,nres-1 - ii = indmat(i,j) -c print *,'ii=',ii - do k=1,3 - gg(k)=(dc(k,j)-temp(k,j))/aincr - xx(k)=dabs((gg(k)-dcdv(k,ii))/ - & (aincr*dabs(dcdv(k,ii))+aincr)) - enddo - write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') - & i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3) - write (iout,'(a)') - enddo - do j=1,nres - do k=1,3 - dc(k,j)=temp(k,j) - enddo - enddo - theta(i+2)=thet - enddo - write (iout,'(a)') '******************* ddc/dphi' - do i=1,nres-3 - phii=phi(i+3) - phi(i+3)=phii+aincr - do j=1,nres - do k=1,3 - temp(k,j)=dc(k,j) - enddo - enddo - call chainbuild - do j=i+2,nres-1 - ii = indmat(i+1,j) -c print *,'ii=',ii - do k=1,3 - gg(k)=(dc(k,j)-temp(k,j))/aincr - xx(k)=dabs((gg(k)-dcdv(k+3,ii))/ - & (aincr*dabs(dcdv(k+3,ii))+aincr)) - enddo - write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') - & i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3) - write (iout,'(a)') - enddo - do j=1,nres - do k=1,3 - dc(k,j)=temp(k,j) - enddo - enddo - phi(i+3)=phii - enddo - return - end -C---------------------------------------------------------------------------- - subroutine check_ecart -C Check the gradient of the energy in Cartesian coordinates. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.CONTACTS' - include 'COMMON.SCCOR' - common /srutu/ icall - dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar) - dimension grad_s(6,maxres) - double precision energia(0:n_ene),energia1(0:n_ene) - integer uiparm(1) - double precision urparm(1) - external fdum - icg=1 - nf=0 - nfl=0 - call zerograd - aincr=1.0D-7 - print '(a)','CG processor',me,' calling CHECK_CART.' - nf=0 - icall=0 - call geom_to_var(nvar,x) - call etotal(energia(0)) - etot=energia(0) - call enerprint(energia(0)) - call gradient(nvar,x,nf,g,uiparm,urparm,fdum) - icall =1 - do i=1,nres - write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3) - enddo - do i=1,nres - do j=1,3 - grad_s(j,i)=gradc(j,i,icg) - grad_s(j+3,i)=gradx(j,i,icg) - enddo - enddo - call flush(iout) - write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors' - do i=1,nres - do j=1,3 - xx(j)=c(j,i+nres) - ddc(j)=dc(j,i) - ddx(j)=dc(j,i+nres) - enddo - do j=1,3 - dc(j,i)=dc(j,i)+aincr - do k=i+1,nres - c(j,k)=c(j,k)+aincr - c(j,k+nres)=c(j,k+nres)+aincr - enddo - call etotal(energia1(0)) - etot1=energia1(0) - ggg(j)=(etot1-etot)/aincr - dc(j,i)=ddc(j) - do k=i+1,nres - c(j,k)=c(j,k)-aincr - c(j,k+nres)=c(j,k+nres)-aincr - enddo - enddo - do j=1,3 - c(j,i+nres)=c(j,i+nres)+aincr - dc(j,i+nres)=dc(j,i+nres)+aincr - call etotal(energia1(0)) - etot1=energia1(0) - ggg(j+3)=(etot1-etot)/aincr - c(j,i+nres)=xx(j) - dc(j,i+nres)=ddx(j) - enddo - write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/)') - & i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6) - enddo - return - end -c---------------------------------------------------------------------------- - subroutine check_ecartint -C Check the gradient of the energy in Cartesian coordinates. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.CONTACTS' - include 'COMMON.MD' - include 'COMMON.LOCAL' - include 'COMMON.SPLITELE' - include 'COMMON.SCCOR' - common /srutu/ icall - dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar), - & g(maxvar) - dimension dcnorm_safe(3),dxnorm_safe(3) - dimension grad_s(6,0:maxres),grad_s1(6,0:maxres) - double precision phi_temp(maxres),theta_temp(maxres), - & alph_temp(maxres),omeg_temp(maxres) - double precision energia(0:n_ene),energia1(0:n_ene) - integer uiparm(1) - double precision urparm(1) - external fdum - r_cut=2.0d0 - rlambd=0.3d0 - icg=1 - nf=0 - nfl=0 - call intout -c call intcartderiv -c call checkintcartgrad - call zerograd - aincr=1.0D-5 - write(iout,*) 'Calling CHECK_ECARTINT.' - nf=0 - icall=0 - call geom_to_var(nvar,x) - if (.not.split_ene) then - call etotal(energia(0)) -c do i=1,nres -c write (iout,*) "atu?", gloc_sc(1,i,icg),gloc(i,icg) -c enddo - etot=energia(0) - call enerprint(energia(0)) - call flush(iout) - write (iout,*) "enter cartgrad" -c do i=1,nres -c write (iout,*) gloc_sc(1,i,icg) -c enddo - call flush(iout) - call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) - icall =1 - do i=1,nres - write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3) - enddo - do j=1,3 - grad_s(j,0)=gcart(j,0) - enddo - do i=1,nres - do j=1,3 - grad_s(j,i)=gcart(j,i) - grad_s(j+3,i)=gxcart(j,i) - enddo - enddo - else -!- split gradient check - call zerograd - call etotal_long(energia(0)) - call enerprint(energia(0)) - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) - call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) - icall =1 - write (iout,*) "longrange grad" - do i=1,nres - write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3), - & (gxcart(j,i),j=1,3) - enddo - do j=1,3 - grad_s(j,0)=gcart(j,0) - enddo - do i=1,nres - do j=1,3 - grad_s(j,i)=gcart(j,i) - grad_s(j+3,i)=gxcart(j,i) - enddo - enddo - call zerograd - call etotal_short(energia(0)) - call enerprint(energia(0)) -c do i=1,nres -c write (iout,*) gloc_sc(1,i,icg) -c enddo - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) - call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) - icall =1 - write (iout,*) "shortrange grad" - do i=1,nres - write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3), - & (gxcart(j,i),j=1,3) - enddo - do j=1,3 - grad_s1(j,0)=gcart(j,0) - enddo - do i=1,nres - do j=1,3 - grad_s1(j,i)=gcart(j,i) - grad_s1(j+3,i)=gxcart(j,i) - enddo - enddo - endif - write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors' - do i=0,nres - do j=1,3 - xx(j)=c(j,i+nres) - ddc(j)=dc(j,i) - ddx(j)=dc(j,i+nres) - do k=1,3 - dcnorm_safe(k)=dc_norm(k,i) - dxnorm_safe(k)=dc_norm(k,i+nres) - enddo - enddo - do j=1,3 - dc(j,i)=ddc(j)+aincr - call chainbuild_cart -#ifdef MPI -c Broadcast the order to compute internal coordinates to the slaves. -c if (nfgtasks.gt.1) -c & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif -c call int_from_cart1(.false.) - if (.not.split_ene) then - call etotal(energia1(0)) - etot1=energia1(0) - else -!- split gradient - call etotal_long(energia1(0)) - etot11=energia1(0) - call etotal_short(energia1(0)) - etot12=energia1(0) -c write (iout,*) "etot11",etot11," etot12",etot12 - endif -!- end split gradient -c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1 - dc(j,i)=ddc(j)-aincr - call chainbuild_cart -c call int_from_cart1(.false.) - if (.not.split_ene) then - call etotal(energia1(0)) - etot2=energia1(0) - ggg(j)=(etot1-etot2)/(2*aincr) - else -!- split gradient - call etotal_long(energia1(0)) - etot21=energia1(0) - ggg(j)=(etot11-etot21)/(2*aincr) - call etotal_short(energia1(0)) - etot22=energia1(0) - ggg1(j)=(etot12-etot22)/(2*aincr) -!- end split gradient -c write (iout,*) "etot21",etot21," etot22",etot22 - endif -c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2 - dc(j,i)=ddc(j) - call chainbuild_cart - enddo - do j=1,3 - dc(j,i+nres)=ddx(j)+aincr - call chainbuild_cart -c write (iout,*) "i",i," j",j," dxnorm+ and dxnorm" -c write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3) -c write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3) -c write (iout,*) "dxnormnorm",dsqrt( -c & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2) -c write (iout,*) "dxnormnormsafe",dsqrt( -c & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2) -c write (iout,*) - if (.not.split_ene) then - call etotal(energia1(0)) - etot1=energia1(0) - else -!- split gradient - call etotal_long(energia1(0)) - etot11=energia1(0) - call etotal_short(energia1(0)) - etot12=energia1(0) - endif -!- end split gradient -c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1 - dc(j,i+nres)=ddx(j)-aincr - call chainbuild_cart -c write (iout,*) "i",i," j",j," dxnorm- and dxnorm" -c write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3) -c write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3) -c write (iout,*) -c write (iout,*) "dxnormnorm",dsqrt( -c & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2) -c write (iout,*) "dxnormnormsafe",dsqrt( -c & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2) - if (.not.split_ene) then - call etotal(energia1(0)) - etot2=energia1(0) - ggg(j+3)=(etot1-etot2)/(2*aincr) - else -!- split gradient - call etotal_long(energia1(0)) - etot21=energia1(0) - ggg(j+3)=(etot11-etot21)/(2*aincr) - call etotal_short(energia1(0)) - etot22=energia1(0) - ggg1(j+3)=(etot12-etot22)/(2*aincr) -!- end split gradient - endif -c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2 - dc(j,i+nres)=ddx(j) - call chainbuild_cart - enddo - write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)') - & i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6),(ggg(k)/grad_s(k,i),k=1,6) - if (split_ene) then - write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)') - & i,(ggg1(k),k=1,6),(grad_s1(k,i),k=1,6),(ggg1(k)/grad_s1(k,i), - & k=1,6) - write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)') - & i,(ggg(k)+ggg1(k),k=1,6),(grad_s(k,i)+grad_s1(k,i),k=1,6), - & ((ggg(k)+ggg1(k))/(grad_s(k,i)+grad_s1(k,i)),k=1,6) - endif - enddo - return - end -c------------------------------------------------------------------------- - subroutine int_from_cart1(lprn) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer ierror -#endif - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.NAMES' - include 'COMMON.SETUP' - include 'COMMON.TIME1' - logical lprn - if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates' -#ifdef TIMING - time01=MPI_Wtime() -#endif -#if defined(PARINT) && defined(MPI) - do i=iint_start,iint_end+1 -#else - do i=2,nres -#endif - dnorm1=dist(i-1,i) - dnorm2=dist(i,i+1) - do j=1,3 - c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1 - & +(c(j,i+1)-c(j,i))/dnorm2) - enddo - be=0.0D0 - if (i.gt.2) then - if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1) - if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then - tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres) - endif - if (itype(i-1).ne.10) then - tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1) - omicron(1,i)=alpha(i-2,i-1,i-1+nres) - omicron(2,i)=alpha(i-1+nres,i-1,i) - endif - if (itype(i).ne.10) then - tauangle(2,i+1)=beta(i-2,i-1,i,i+nres) - endif - endif - omeg(i)=beta(nres+i,i,maxres2,i+1) - alph(i)=alpha(nres+i,i,maxres2) - theta(i+1)=alpha(i-1,i,i+1) - vbld(i)=dist(i-1,i) - vbld_inv(i)=1.0d0/vbld(i) - vbld(nres+i)=dist(nres+i,i) - if (itype(i).ne.10) then - vbld_inv(nres+i)=1.0d0/vbld(nres+i) - else - vbld_inv(nres+i)=0.0d0 - endif - enddo - -#if defined(PARINT) && defined(MPI) - if (nfgtasks1.gt.1) then -cd write(iout,*) "iint_start",iint_start," iint_count", -cd & (iint_count(i),i=0,nfgtasks-1)," iint_displ", -cd & (iint_displ(i),i=0,nfgtasks-1) -cd write (iout,*) "Gather vbld backbone" -cd call flush(iout) - time00=MPI_Wtime() - call MPI_Allgatherv(vbld(iint_start),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,vbld(1),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -cd write (iout,*) "Gather vbld_inv" -cd call flush(iout) - call MPI_Allgatherv(vbld_inv(iint_start),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,vbld_inv(1),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -cd write (iout,*) "Gather vbld side chain" -cd call flush(iout) - call MPI_Allgatherv(vbld(iint_start+nres),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,vbld(nres+1),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -cd write (iout,*) "Gather vbld_inv side chain" -cd call flush(iout) - call MPI_Allgatherv(vbld_inv(iint_start+nres), - & iint_count(fg_rank1),MPI_DOUBLE_PRECISION,vbld_inv(nres+1), - & iint_count(0),iint_displ(0),MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -cd write (iout,*) "Gather theta" -cd call flush(iout) - call MPI_Allgatherv(theta(iint_start+1),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,theta(2),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -cd write (iout,*) "Gather phi" -cd call flush(iout) - call MPI_Allgatherv(phi(iint_start+1),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,phi(2),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -#ifdef CRYST_SC -cd write (iout,*) "Gather alph" -cd call flush(iout) - call MPI_Allgatherv(alph(iint_start),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,alph(1),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -cd write (iout,*) "Gather omeg" -cd call flush(iout) - call MPI_Allgatherv(omeg(iint_start),iint_count(fg_rank1), - & MPI_DOUBLE_PRECISION,omeg(1),iint_count(0),iint_displ(0), - & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) -#endif - time_gather=time_gather+MPI_Wtime()-time00 - endif -#endif - do i=1,nres-1 - do j=1,3 - dc_norm(j,i)=dc(j,i)*vbld_inv(i+1) - enddo - enddo - do i=2,nres-1 - do j=1,3 - dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres) - enddo - enddo - if (lprn) then - do i=2,nres - write (iout,1212) restyp(itype(i)),i,vbld(i), - &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i), - &rad2deg*alph(i),rad2deg*omeg(i) - enddo - endif - 1212 format (a3,'(',i3,')',2(f15.10,2f10.2)) -#ifdef TIMING - time_intfcart=time_intfcart+MPI_Wtime()-time01 -#endif - return - end -c---------------------------------------------------------------------------- - subroutine check_eint -C Check the gradient of energy in internal coordinates. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.GEO' - common /srutu/ icall - dimension x(maxvar),gana(maxvar),gg(maxvar) - integer uiparm(1) - double precision urparm(1) - double precision energia(0:n_ene),energia1(0:n_ene), - & energia2(0:n_ene) - character*6 key - external fdum - call zerograd - aincr=1.0D-7 - print '(a)','Calling CHECK_INT.' - nf=0 - nfl=0 - icg=1 - call geom_to_var(nvar,x) - call var_to_geom(nvar,x) - call chainbuild - icall=1 - print *,'ICG=',ICG - call etotal(energia(0)) - etot = energia(0) - call enerprint(energia(0)) - print *,'ICG=',ICG -#ifdef MPL - if (MyID.ne.BossID) then - call mp_bcast(x(1),8*(nvar+3),BossID,fgGroupID) - nf=x(nvar+1) - nfl=x(nvar+2) - icg=x(nvar+3) - endif -#endif - nf=1 - nfl=3 -cd write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar) - call gradient(nvar,x,nf,gana,uiparm,urparm,fdum) -cd write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar) - icall=1 - do i=1,nvar - xi=x(i) - x(i)=xi-0.5D0*aincr - call var_to_geom(nvar,x) - call chainbuild - call etotal(energia1(0)) - etot1=energia1(0) - x(i)=xi+0.5D0*aincr - call var_to_geom(nvar,x) - call chainbuild - call etotal(energia2(0)) - etot2=energia2(0) - gg(i)=(etot2-etot1)/aincr - write (iout,*) i,etot1,etot2 - x(i)=xi - enddo - write (iout,'(/2a)')' Variable Numerical Analytical', - & ' RelDiff*100% ' - do i=1,nvar - if (i.le.nphi) then - ii=i - key = ' phi' - else if (i.le.nphi+ntheta) then - ii=i-nphi - key=' theta' - else if (i.le.nphi+ntheta+nside) then - ii=i-(nphi+ntheta) - key=' alpha' - else - ii=i-(nphi+ntheta+nside) - key=' omega' - endif - write (iout,'(i3,a,i3,3(1pd16.6))') - & i,key,ii,gg(i),gana(i), - & 100.0D0*dabs(gg(i)-gana(i))/(dabs(gana(i))+aincr) - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/compare_s1.F b/source/unres/src_MD-restraints-PM/compare_s1.F deleted file mode 100644 index 300e7ed..0000000 --- a/source/unres/src_MD-restraints-PM/compare_s1.F +++ /dev/null @@ -1,188 +0,0 @@ - subroutine compare_s1(n_thr,num_thread_save,energyx,x, - & icomp,enetbss,coordss,rms_d,modif,iprint) -C This subroutine compares the new conformation, whose variables are in X -C with the previously accumulated conformations whose energies and variables -C are stored in ENETBSS and COORDSS, respectively. The meaning of other -C variables is as follows: -C -C N_THR - on input the previous # of accumulated confs, on output the current -C # of accumulated confs. -C N_REPEAT - an array that indicates how many times the structure has already -C been used to start the reversed-reversing procedure. Addition of -C a new structure replacement of a structure with a similar, but -C lower-energy structure resets the respective entry in N_REPEAT to zero -C I9 - output unit -C ENERGYX,X - the energy and variables of the new conformations. -C ICOMP - comparison result: -C 0 - the new structure is similar to one of the previous ones and does -C not have a remarkably lower energy and is therefore rejected; -C 1 - the new structure is different and is added to the set, because -C there is still room in the COORDSS and ENETBSS arrays; -C 2 - the new structure is different, but higher in energy than any -C previous one and is therefore rejected -C 3 - there is no more room in the COORDSS and ENETBSS arrays, but -C the new structure is lower in energy than at least the highest- -C energy previous structure and therefore replaces it. -C 9 - the new structure is similar to a number of previous structures, -C but has a remarkably lower energy than any of them; therefore -C replaces all these structures; -C MODIF - a logical variable that shows whether to include the new structure -C in the set of accumulated structures - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' -crc include 'COMMON.DEFORM' - include 'COMMON.IOUNITS' -#ifdef UNRES - include 'COMMON.CHAIN' -#endif - - dimension x(maxvar) - dimension x1(maxvar) - double precision przes(3),obrot(3,3) - integer list(max_thread) - logical non_conv,modif - double precision enetbss(max_threadss) - double precision coordss(maxvar,max_threadss) - - nlist=0 -#ifdef UNRES - call var_to_geom(nvar,x) - call chainbuild - do k=1,2*nres - do kk=1,3 - cref(kk,k)=c(kk,k) - enddo - enddo -#endif -c write(iout,*)'*ene=',energyx - j=0 - enex_jp=-1.0d+99 - do i=1,n_thr - do k=1,nvar - x1(k)=coordss(k,i) - enddo - if (iprint.gt.3) then - write (iout,*) 'Compare_ss, i=',i - write (iout,*) 'New structure Energy:',energyx - write (iout,'(10f8.3)') (rad2deg*x(k),k=1,nvar) - write (iout,*) 'Template structure Energy:',enetbss(i) - write (iout,'(10f8.3)') (rad2deg*x1(k),k=1,nvar) - endif - -#ifdef UNRES - call var_to_geom(nvar,x1) - call chainbuild -cd write(iout,*)'C and CREF' -cd write(iout,'(i5,3f10.5,5x,3f10.5)')(k,(c(j,k),j=1,3), -cd & (cref(j,k),j=1,3),k=1,nres) - call fitsq(roznica,c(1,1),cref(1,1),nres,przes,obrot,non_conv) - if (non_conv) then - print *,'Problems in FITSQ!!!' - print *,'X' - print '(10f8.3)',(x(k),k=1,nvar) - print *,'X1' - print '(10f8.3)',(x1(k),k=1,nvar) - print *,'C and CREF' - print '(i5,3f10.5,5x,3f10.5)',(k,(c(j,k),j=1,3), - & (cref(j,k),j=1,3),k=1,nres) - endif - roznica=dsqrt(dabs(roznica)) - iresult = 1 - if (roznica.lt.rms_d) iresult = 0 -#else - energyy=enetbss(i) - call cmprs(x,x1,roznica,energyx,energyy,iresult) -#endif - if (iprint.gt.1) write(iout,'(i5,f10.6,$)') i,roznica -c print '(i5,f8.3)',i,roznica - if(iresult.eq.0) then - nlist = nlist + 1 - list(nlist)=i - if (iprint.gt.1) write(iout,*) - if(energyx.ge.enetbss(i)) then - if (iprint.gt.1) - & write(iout,*)'s*>> structure rejected - same as nr ',i, - & ' RMS',roznica - minimize_s_flag=0 - icomp=0 - go to 1106 - endif - endif - if(energyx.lt.enetbss(i).and.enex_jp.lt.enetbss(i))then - j=i - enex_jp=enetbss(i) - endif - enddo - if (iprint.gt.1) write(iout,*) - if(nlist.gt.0) then - if (modif) then - if (iprint.gt.1) - & write(iout,'(a,i3,$)')'s*>> structure accepted1 - repl nr ', - & list(1) - else - if (iprint.gt.1) - & write(iout,'(a,i3)') - & 's*>> structure accepted1 - would repl nr ',list(1) - endif - icomp=9 - if (.not. modif) goto 1106 - j=list(1) - enetbss(j)=energyx - do i=1,nvar - coordss(i,j)=x(i) - enddo - do j=2,nlist - if (iprint.gt.1) write(iout,'(i3,$)')list(j) - do kk=list(j)+1,nlist - enetbss(kk-1)=enetbss(kk) - do i=1,nvar - coordss(i,kk-1)=coordss(i,kk) - enddo - enddo - enddo - if (iprint.gt.1) write(iout,*) - go to 1106 - endif - if(n_thr.lt.num_thread_save) then - icomp=1 - if (modif) then - if (iprint.gt.1) - & write(iout,*)'s*>> structure accepted - add with nr ',n_thr+1 - else - if (iprint.gt.1) - & write(iout,*)'s*>> structure accepted - would add with nr ', - & n_thr+1 - goto 1106 - endif - n_thr=n_thr+1 - enetbss(n_thr)=energyx - do i=1,nvar - coordss(i,n_thr)=x(i) - enddo - else - if(j.eq.0) then - if (iprint.gt.1) - & write(iout,*)'s*>> structure rejected - too high energy' - icomp=2 - go to 1106 - end if - icomp=3 - if (modif) then - if (iprint.gt.1) - & write(iout,*)'s*>> structure accepted - repl nr ',j - else - if (iprint.gt.1) - & write(iout,*)'s*>> structure accepted - would repl nr ',j - goto 1106 - endif - enetbss(j)=energyx - do i=1,nvar - coordss(i,j)=x(i) - enddo - end if - -1106 continue - return - end diff --git a/source/unres/src_MD-restraints-PM/compinfo.c b/source/unres/src_MD-restraints-PM/compinfo.c deleted file mode 100644 index e28f686..0000000 --- a/source/unres/src_MD-restraints-PM/compinfo.c +++ /dev/null @@ -1,82 +0,0 @@ -#include -#include -#include -#include -#include - -main() -{ -FILE *in, *in1, *out; -int i,j,k,iv1,iv2,iv3; -char *p1,buf[500],buf1[500],buf2[100],buf3[100]; -struct utsname Name; -time_t Tp; - -in=fopen("cinfo.f","r"); -out=fopen("cinfo.f.new","w"); -if (fgets(buf,498,in) != NULL) - fprintf(out,"C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C\n"); -if (fgets(buf,498,in) != NULL) - sscanf(&buf[1],"%d %d %d",&iv1,&iv2,&iv3); -iv3++; -fprintf(out,"C %d %d %d\n",iv1,iv2,iv3); -fprintf(out," subroutine cinfo\n"); -fprintf(out," include 'COMMON.IOUNITS'\n"); -fprintf(out," write(iout,*)'++++ Compile info ++++'\n"); -fprintf(out," write(iout,*)'Version %d.%-d build %d'\n",iv1,iv2,iv3); -uname(&Name); -time(&Tp); -system("whoami > tmptmp"); -in1=fopen("tmptmp","r"); -if (fscanf(in1,"%s",buf1) != EOF) -{ -p1=ctime(&Tp); -p1[strlen(p1)-1]='\0'; -fprintf(out," write(iout,*)'compiled %s'\n",p1); -fprintf(out," write(iout,*)'compiled by %s@%s'\n",buf1,Name.nodename); -fprintf(out," write(iout,*)'OS name: %s '\n",Name.sysname); -fprintf(out," write(iout,*)'OS release: %s '\n",Name.release); -fprintf(out," write(iout,*)'OS version:',\n"); -fprintf(out," & ' %s '\n",Name.version); -fprintf(out," write(iout,*)'flags:'\n"); -} -system("rm tmptmp"); -fclose(in1); -in1=fopen("Makefile","r"); -while(fgets(buf,498,in1) != NULL) - { - if((p1=strchr(buf,'=')) != NULL && buf[0] != '#') - { - buf[strlen(buf)-1]='\0'; - if(strlen(buf) > 49) - { - buf[47]='\0'; - strcat(buf,"..."); - } - else - { - while(buf[strlen(buf)-1]=='\\') - { - strcat(buf,"\\"); - fprintf(out," write(iout,*)'%s'\n",buf); - if (fgets(buf,498,in1) != NULL) - buf[strlen(buf)-1]='\0'; - if(strlen(buf) > 49) - { - buf[47]='\0'; - strcat(buf,"..."); - } - } - } - - fprintf(out," write(iout,*)'%s'\n",buf); - } - } -fprintf(out," write(iout,*)'++++ End of compile info ++++'\n"); -fprintf(out," return\n"); -fprintf(out," end\n"); -fclose(out); -fclose(in1); -fclose(in); -system("mv cinfo.f.new cinfo.f"); -} diff --git a/source/unres/src_MD-restraints-PM/contact.f b/source/unres/src_MD-restraints-PM/contact.f deleted file mode 100644 index a244d86..0000000 --- a/source/unres/src_MD-restraints-PM/contact.f +++ /dev/null @@ -1,195 +0,0 @@ - subroutine contact(lprint,ncont,icont,co) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.NAMES' - real*8 facont /1.569D0/ ! facont = (2/(1-sqrt(1-1/4)))**(1/6) - integer ncont,icont(2,maxcont) - logical lprint - ncont=0 - kkk=3 - do i=nnt+kkk,nct - iti=itype(i) - do j=nnt,i-kkk - itj=itype(j) - if (ipot.ne.4) then -c rcomp=sigmaii(iti,itj)+1.0D0 - rcomp=facont*sigmaii(iti,itj) - else -c rcomp=sigma(iti,itj)+1.0D0 - rcomp=facont*sigma(iti,itj) - endif -c rcomp=6.5D0 -c print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j) - if (dist(nres+i,nres+j).lt.rcomp) then - ncont=ncont+1 - icont(1,ncont)=i - icont(2,ncont)=j - endif - enddo - enddo - if (lprint) then - write (iout,'(a)') 'Contact map:' - do i=1,ncont - i1=icont(1,i) - i2=icont(2,i) - it1=itype(i1) - it2=itype(i2) - write (iout,'(i3,2x,a,i4,2x,a,i4)') - & i,restyp(it1),i1,restyp(it2),i2 - enddo - endif - co = 0.0d0 - do i=1,ncont - co = co + dfloat(iabs(icont(1,i)-icont(2,i))) - enddo - co = co / (nres*ncont) - return - end -c---------------------------------------------------------------------------- - double precision function contact_fract(ncont,ncont_ref, - & icont,icont_ref) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - integer ncont,ncont_ref,icont(2,maxcont),icont_ref(2,maxcont) - nmatch=0 -c print *,'ncont=',ncont,' ncont_ref=',ncont_ref -c write (iout,'(20i4)') (icont_ref(1,i),i=1,ncont_ref) -c write (iout,'(20i4)') (icont_ref(2,i),i=1,ncont_ref) -c write (iout,'(20i4)') (icont(1,i),i=1,ncont) -c write (iout,'(20i4)') (icont(2,i),i=1,ncont) - do i=1,ncont - do j=1,ncont_ref - if (icont(1,i).eq.icont_ref(1,j) .and. - & icont(2,i).eq.icont_ref(2,j)) nmatch=nmatch+1 - enddo - enddo -c print *,' nmatch=',nmatch -c contact_fract=dfloat(nmatch)/dfloat(max0(ncont,ncont_ref)) - contact_fract=dfloat(nmatch)/dfloat(ncont_ref) - return - end -c---------------------------------------------------------------------------- - double precision function contact_fract_nn(ncont,ncont_ref, - & icont,icont_ref) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - integer ncont,ncont_ref,icont(2,maxcont),icont_ref(2,maxcont) - nmatch=0 -c print *,'ncont=',ncont,' ncont_ref=',ncont_ref -c write (iout,'(20i4)') (icont_ref(1,i),i=1,ncont_ref) -c write (iout,'(20i4)') (icont_ref(2,i),i=1,ncont_ref) -c write (iout,'(20i4)') (icont(1,i),i=1,ncont) -c write (iout,'(20i4)') (icont(2,i),i=1,ncont) - do i=1,ncont - do j=1,ncont_ref - if (icont(1,i).eq.icont_ref(1,j) .and. - & icont(2,i).eq.icont_ref(2,j)) nmatch=nmatch+1 - enddo - enddo -c print *,' nmatch=',nmatch -c contact_fract=dfloat(nmatch)/dfloat(max0(ncont,ncont_ref)) - contact_fract_nn=dfloat(ncont-nmatch)/dfloat(ncont) - return - end -c---------------------------------------------------------------------------- - subroutine hairpin(lprint,nharp,iharp) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.NAMES' - integer ncont,icont(2,maxcont) - integer nharp,iharp(4,maxres/3) - logical lprint,not_done - real*8 rcomp /6.0d0/ - ncont=0 - kkk=0 -c print *,'nnt=',nnt,' nct=',nct - do i=nnt,nct-3 - do k=1,3 - c(k,2*nres+1)=0.5d0*(c(k,i)+c(k,i+1)) - enddo - do j=i+2,nct-1 - do k=1,3 - c(k,2*nres+2)=0.5d0*(c(k,j)+c(k,j+1)) - enddo - if (dist(2*nres+1,2*nres+2).lt.rcomp) then - ncont=ncont+1 - icont(1,ncont)=i - icont(2,ncont)=j - endif - enddo - enddo - if (lprint) then - write (iout,'(a)') 'PP contact map:' - do i=1,ncont - i1=icont(1,i) - i2=icont(2,i) - it1=itype(i1) - it2=itype(i2) - write (iout,'(i3,2x,a,i4,2x,a,i4)') - & i,restyp(it1),i1,restyp(it2),i2 - enddo - endif -c finding hairpins - nharp=0 - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - if (j1.eq.i1+2 .and. i1.gt.nnt .and. j1.lt.nct) then -c write (iout,*) "found turn at ",i1,j1 - ii1=i1 - jj1=j1 - not_done=.true. - do while (not_done) - i1=i1-1 - j1=j1+1 - do j=1,ncont - if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10 - enddo - not_done=.false. - 10 continue -c write (iout,*) i1,j1,not_done - enddo - i1=i1+1 - j1=j1-1 - if (j1-i1.gt.4) then - nharp=nharp+1 - iharp(1,nharp)=i1 - iharp(2,nharp)=j1 - iharp(3,nharp)=ii1 - iharp(4,nharp)=jj1 -c write (iout,*)'nharp',nharp,' iharp',(iharp(k,nharp),k=1,4) - endif - endif - enddo -c do i=1,nharp -c write (iout,*)'i',i,' iharp',(iharp(k,i),k=1,4) -c enddo - if (lprint) then - write (iout,*) "Hairpins:" - do i=1,nharp - i1=iharp(1,i) - j1=iharp(2,i) - ii1=iharp(3,i) - jj1=iharp(4,i) - write (iout,*) - write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=i1,ii1) - write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=j1,jj1,-1) -c do k=jj1,j1,-1 -c write (iout,'(a,i3,$)') restyp(itype(k)),k -c enddo - enddo - endif - return - end -c---------------------------------------------------------------------------- - diff --git a/source/unres/src_MD-restraints-PM/convert.f b/source/unres/src_MD-restraints-PM/convert.f deleted file mode 100644 index dc0cccd..0000000 --- a/source/unres/src_MD-restraints-PM/convert.f +++ /dev/null @@ -1,196 +0,0 @@ - subroutine geom_to_var(n,x) -C -C Transfer the geometry parameters to the variable array. -C The positions of variables are as follows: -C 1. Virtual-bond torsional angles: 1 thru nres-3 -C 2. Virtual-bond valence angles: nres-2 thru 2*nres-5 -C 3. The polar angles alpha of local SC orientation: 2*nres-4 thru -C 2*nres-4+nside -C 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1 -C thru 2*nre-4+2*nside -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - double precision x(n) -cd print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar - do i=4,nres - x(i-3)=phi(i) -cd print *,i,i-3,phi(i) - enddo - if (n.eq.nphi) return - do i=3,nres - x(i-2+nphi)=theta(i) -cd print *,i,i-2+nphi,theta(i) - enddo - if (n.eq.nphi+ntheta) return - do i=2,nres-1 - if (ialph(i,1).gt.0) then - x(ialph(i,1))=alph(i) - x(ialph(i,1)+nside)=omeg(i) -cd print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i) - endif - enddo - return - end -C-------------------------------------------------------------------- - subroutine var_to_geom(n,x) -C -C Update geometry parameters according to the variable array. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.IOUNITS' - dimension x(n) - logical change,reduce - change=reduce(x) - if (n.gt.nphi+ntheta) then - do i=1,nside - ii=ialph(i,2) - alph(ii)=x(nphi+ntheta+i) - omeg(ii)=pinorm(x(nphi+ntheta+nside+i)) - enddo - endif - do i=4,nres - phi(i)=x(i-3) - enddo - if (n.eq.nphi) return - do i=3,nres - theta(i)=x(i-2+nphi) - if (theta(i).eq.pi) theta(i)=0.99d0*pi - x(i-2+nphi)=theta(i) - enddo - return - end -c------------------------------------------------------------------------- - logical function convert_side(alphi,omegi) - implicit none - double precision alphi,omegi - double precision pinorm - include 'COMMON.GEO' - convert_side=.false. -C Apply periodicity restrictions. - if (alphi.gt.pi) then - alphi=dwapi-alphi - omegi=pinorm(omegi+pi) - convert_side=.true. - endif - return - end -c------------------------------------------------------------------------- - logical function reduce(x) -C -C Apply periodic restrictions to variables. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - logical zm,zmiana,convert_side - dimension x(nvar) - zmiana=.false. - do i=4,nres - x(i-3)=pinorm(x(i-3)) - enddo - if (nvar.gt.nphi+ntheta) then - do i=1,nside - ii=nphi+ntheta+i - iii=ii+nside - x(ii)=thetnorm(x(ii)) - x(iii)=pinorm(x(iii)) -C Apply periodic restrictions. - zm=convert_side(x(ii),x(iii)) - zmiana=zmiana.or.zm - enddo - endif - if (nvar.eq.nphi) return - do i=3,nres - ii=i-2+nphi - iii=i-3 - x(ii)=dmod(x(ii),dwapi) -C Apply periodic restrictions. - if (x(ii).gt.pi) then - zmiana=.true. - x(ii)=dwapi-x(ii) - if (iii.gt.0) x(iii)=pinorm(x(iii)+pi) - if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi) - ii=ialph(i-1,1) - if (ii.gt.0) then - x(ii)=dmod(pi-x(ii),dwapi) - x(ii+nside)=pinorm(-x(ii+nside)) - zm=convert_side(x(ii),x(ii+nside)) - endif - else if (x(ii).lt.-pi) then - zmiana=.true. - x(ii)=dwapi+x(ii) - ii=ialph(i-1,1) - if (ii.gt.0) then - x(ii)=dmod(pi-x(ii),dwapi) - x(ii+nside)=pinorm(-pi-x(ii+nside)) - zm=convert_side(x(ii),x(ii+nside)) - endif - else if (x(ii).lt.0.0d0) then - zmiana=.true. - x(ii)=-x(ii) - if (iii.gt.0) x(iii)=pinorm(x(iii)+pi) - if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi) - ii=ialph(i-1,1) - if (ii.gt.0) then - x(ii+nside)=pinorm(-x(ii+nside)) - zm=convert_side(x(ii),x(ii+nside)) - endif - endif - enddo - reduce=zmiana - return - end -c-------------------------------------------------------------------------- - double precision function thetnorm(x) -C This function puts x within [0,2Pi]. - implicit none - double precision x,xx - include 'COMMON.GEO' - xx=dmod(x,dwapi) - if (xx.lt.0.0d0) xx=xx+dwapi - if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi - thetnorm=xx - return - end -C-------------------------------------------------------------------- - subroutine var_to_geom_restr(n,xx) -C -C Update geometry parameters according to the variable array. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.IOUNITS' - dimension x(maxvar),xx(maxvar) - logical change,reduce - - call xx2x(x,xx) - change=reduce(x) - do i=1,nside - ii=ialph(i,2) - alph(ii)=x(nphi+ntheta+i) - omeg(ii)=pinorm(x(nphi+ntheta+nside+i)) - enddo - do i=4,nres - phi(i)=x(i-3) - enddo - do i=3,nres - theta(i)=x(i-2+nphi) - if (theta(i).eq.pi) theta(i)=0.99d0*pi - x(i-2+nphi)=theta(i) - enddo - return - end -c------------------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/cored.f b/source/unres/src_MD-restraints-PM/cored.f deleted file mode 100644 index 1cf25e5..0000000 --- a/source/unres/src_MD-restraints-PM/cored.f +++ /dev/null @@ -1,3151 +0,0 @@ - subroutine assst(iv, liv, lv, v) -c -c *** assess candidate step (***sol version 2.3) *** -c - integer liv, l - integer iv(liv) - double precision v(lv) -c -c *** purpose *** -c -c this subroutine is called by an unconstrained minimization -c routine to assess the next candidate step. it may recommend one -c of several courses of action, such as accepting the step, recom- -c puting it using the same or a new quadratic model, or halting due -c to convergence or false convergence. see the return code listing -c below. -c -c-------------------------- parameter usage -------------------------- -c -c iv (i/o) integer parameter and scratch vector -- see description -c below of iv values referenced. -c liv (in) length of iv array. -c lv (in) length of v array. -c v (i/o) real parameter and scratch vector -- see description -c below of v values referenced. -c -c *** iv values referenced *** -c -c iv(irc) (i/o) on input for the first step tried in a new iteration, -c iv(irc) should be set to 3 or 4 (the value to which it is -c set when step is definitely to be accepted). on input -c after step has been recomputed, iv(irc) should be -c unchanged since the previous return of assst. -c on output, iv(irc) is a return code having one of the -c following values... -c 1 = switch models or try smaller step. -c 2 = switch models or accept step. -c 3 = accept step and determine v(radfac) by gradient -c tests. -c 4 = accept step, v(radfac) has been determined. -c 5 = recompute step (using the same model). -c 6 = recompute step with radius = v(lmaxs) but do not -c evaulate the objective function. -c 7 = x-convergence (see v(xctol)). -c 8 = relative function convergence (see v(rfctol)). -c 9 = both x- and relative function convergence. -c 10 = absolute function convergence (see v(afctol)). -c 11 = singular convergence (see v(lmaxs)). -c 12 = false convergence (see v(xftol)). -c 13 = iv(irc) was out of range on input. -c return code i has precdence over i+1 for i = 9, 10, 11. -c iv(mlstgd) (i/o) saved value of iv(model). -c iv(model) (i/o) on input, iv(model) should be an integer identifying -c the current quadratic model of the objective function. -c if a previous step yielded a better function reduction, -c then iv(model) will be set to iv(mlstgd) on output. -c iv(nfcall) (in) invocation count for the objective function. -c iv(nfgcal) (i/o) value of iv(nfcall) at step that gave the biggest -c function reduction this iteration. iv(nfgcal) remains -c unchanged until a function reduction is obtained. -c iv(radinc) (i/o) the number of radius increases (or minus the number -c of decreases) so far this iteration. -c iv(restor) (out) set to 1 if v(f) has been restored and x should be -c restored to its initial value, to 2 if x should be saved, -c to 3 if x should be restored from the saved value, and to -c 0 otherwise. -c iv(stage) (i/o) count of the number of models tried so far in the -c current iteration. -c iv(stglim) (in) maximum number of models to consider. -c iv(switch) (out) set to 0 unless a new model is being tried and it -c gives a smaller function value than the previous model, -c in which case assst sets iv(switch) = 1. -c iv(toobig) (in) is nonzero if step was too big (e.g. if it caused -c overflow). -c iv(xirc) (i/o) value that iv(irc) would have in the absence of -c convergence, false convergence, and oversized steps. -c -c *** v values referenced *** -c -c v(afctol) (in) absolute function convergence tolerance. if the -c absolute value of the current function value v(f) is less -c than v(afctol), then assst returns with iv(irc) = 10. -c v(decfac) (in) factor by which to decrease radius when iv(toobig) is -c nonzero. -c v(dstnrm) (in) the 2-norm of d*step. -c v(dstsav) (i/o) value of v(dstnrm) on saved step. -c v(dst0) (in) the 2-norm of d times the newton step (when defined, -c i.e., for v(nreduc) .ge. 0). -c v(f) (i/o) on both input and output, v(f) is the objective func- -c tion value at x. if x is restored to a previous value, -c then v(f) is restored to the corresponding value. -c v(fdif) (out) the function reduction v(f0) - v(f) (for the output -c value of v(f) if an earlier step gave a bigger function -c decrease, and for the input value of v(f) otherwise). -c v(flstgd) (i/o) saved value of v(f). -c v(f0) (in) objective function value at start of iteration. -c v(gtslst) (i/o) value of v(gtstep) on saved step. -c v(gtstep) (in) inner product between step and gradient. -c v(incfac) (in) minimum factor by which to increase radius. -c v(lmaxs) (in) maximum reasonable step size (and initial step bound). -c if the actual function decrease is no more than twice -c what was predicted, if a return with iv(irc) = 7, 8, 9, -c or 10 does not occur, if v(dstnrm) .gt. v(lmaxs), and if -c v(preduc) .le. v(sctol) * abs(v(f0)), then assst re- -c turns with iv(irc) = 11. if so doing appears worthwhile, -c then assst repeats this test with v(preduc) computed for -c a step of length v(lmaxs) (by a return with iv(irc) = 6). -c v(nreduc) (i/o) function reduction predicted by quadratic model for -c newton step. if assst is called with iv(irc) = 6, i.e., -c if v(preduc) has been computed with radius = v(lmaxs) for -c use in the singular convervence test, then v(nreduc) is -c set to -v(preduc) before the latter is restored. -c v(plstgd) (i/o) value of v(preduc) on saved step. -c v(preduc) (i/o) function reduction predicted by quadratic model for -c current step. -c v(radfac) (out) factor to be used in determining the new radius, -c which should be v(radfac)*dst, where dst is either the -c output value of v(dstnrm) or the 2-norm of -c diag(newd)*step for the output value of step and the -c updated version, newd, of the scale vector d. for -c iv(irc) = 3, v(radfac) = 1.0 is returned. -c v(rdfcmn) (in) minimum value for v(radfac) in terms of the input -c value of v(dstnrm) -- suggested value = 0.1. -c v(rdfcmx) (in) maximum value for v(radfac) -- suggested value = 4.0. -c v(reldx) (in) scaled relative change in x caused by step, computed -c (e.g.) by function reldst as -c max (d(i)*abs(x(i)-x0(i)), 1 .le. i .le. p) / -c max (d(i)*(abs(x(i))+abs(x0(i))), 1 .le. i .le. p). -c v(rfctol) (in) relative function convergence tolerance. if the -c actual function reduction is at most twice what was pre- -c dicted and v(nreduc) .le. v(rfctol)*abs(v(f0)), then -c assst returns with iv(irc) = 8 or 9. -c v(stppar) (in) marquardt parameter -- 0 means full newton step. -c v(tuner1) (in) tuning constant used to decide if the function -c reduction was much less than expected. suggested -c value = 0.1. -c v(tuner2) (in) tuning constant used to decide if the function -c reduction was large enough to accept step. suggested -c value = 10**-4. -c v(tuner3) (in) tuning constant used to decide if the radius -c should be increased. suggested value = 0.75. -c v(xctol) (in) x-convergence criterion. if step is a newton step -c (v(stppar) = 0) having v(reldx) .le. v(xctol) and giving -c at most twice the predicted function decrease, then -c assst returns iv(irc) = 7 or 9. -c v(xftol) (in) false convergence tolerance. if step gave no or only -c a small function decrease and v(reldx) .le. v(xftol), -c then assst returns with iv(irc) = 12. -c -c------------------------------- notes ------------------------------- -c -c *** application and usage restrictions *** -c -c this routine is called as part of the nl2sol (nonlinear -c least-squares) package. it may be used in any unconstrained -c minimization solver that uses dogleg, goldfeld-quandt-trotter, -c or levenberg-marquardt steps. -c -c *** algorithm notes *** -c -c see (1) for further discussion of the assessing and model -c switching strategies. while nl2sol considers only two models, -c assst is designed to handle any number of models. -c -c *** usage notes *** -c -c on the first call of an iteration, only the i/o variables -c step, x, iv(irc), iv(model), v(f), v(dstnrm), v(gtstep), and -c v(preduc) need have been initialized. between calls, no i/o -c values execpt step, x, iv(model), v(f) and the stopping toler- -c ances should be changed. -c after a return for convergence or false convergence, one can -c change the stopping tolerances and call assst again, in which -c case the stopping tests will be repeated. -c -c *** references *** -c -c (1) dennis, j.e., jr., gay, d.m., and welsch, r.e. (1981), -c an adaptive nonlinear least-squares algorithm, -c acm trans. math. software, vol. 7, no. 3. -c -c (2) powell, m.j.d. (1970) a fortran subroutine for solving -c systems of nonlinear algebraic equations, in numerical -c methods for nonlinear algebraic equations, edited by -c p. rabinowitz, gordon and breach, london. -c -c *** history *** -c -c john dennis designed much of this routine, starting with -c ideas in (2). roy welsch suggested the model switching strategy. -c david gay and stephen peters cast this subroutine into a more -c portable form (winter 1977), and david gay cast it into its -c present form (fall 1978). -c -c *** general *** -c -c this subroutine was written in connection with research -c supported by the national science foundation under grants -c mcs-7600324, dcr75-10143, 76-14311dss, mcs76-11989, and -c mcs-7906671. -c -c------------------------ external quantities ------------------------ -c -c *** no external functions and subroutines *** -c -c *** intrinsic functions *** -c/+ - double precision dabs, dmax1 -c/ -c *** no common blocks *** -c -c-------------------------- local variables -------------------------- -c - logical goodx - integer i, nfc - double precision emax, emaxs, gts, rfac1, xmax - double precision half, one, onep2, two, zero -c -c *** subscripts for iv and v *** -c - integer afctol, decfac, dstnrm, dstsav, dst0, f, fdif, flstgd, f0, - 1 gtslst, gtstep, incfac, irc, lmaxs, mlstgd, model, nfcall, - 2 nfgcal, nreduc, plstgd, preduc, radfac, radinc, rdfcmn, - 3 rdfcmx, reldx, restor, rfctol, sctol, stage, stglim, - 4 stppar, switch, toobig, tuner1, tuner2, tuner3, xctol, - 5 xftol, xirc -c -c *** data initializations *** -c -c/6 -c data half/0.5d+0/, one/1.d+0/, onep2/1.2d+0/, two/2.d+0/, -c 1 zero/0.d+0/ -c/7 - parameter (half=0.5d+0, one=1.d+0, onep2=1.2d+0, two=2.d+0, - 1 zero=0.d+0) -c/ -c -c/6 -c data irc/29/, mlstgd/32/, model/5/, nfcall/6/, nfgcal/7/, -c 1 radinc/8/, restor/9/, stage/10/, stglim/11/, switch/12/, -c 2 toobig/2/, xirc/13/ -c/7 - parameter (irc=29, mlstgd=32, model=5, nfcall=6, nfgcal=7, - 1 radinc=8, restor=9, stage=10, stglim=11, switch=12, - 2 toobig=2, xirc=13) -c/ -c/6 -c data afctol/31/, decfac/22/, dstnrm/2/, dst0/3/, dstsav/18/, -c 1 f/10/, fdif/11/, flstgd/12/, f0/13/, gtslst/14/, gtstep/4/, -c 2 incfac/23/, lmaxs/36/, nreduc/6/, plstgd/15/, preduc/7/, -c 3 radfac/16/, rdfcmn/24/, rdfcmx/25/, reldx/17/, rfctol/32/, -c 4 sctol/37/, stppar/5/, tuner1/26/, tuner2/27/, tuner3/28/, -c 5 xctol/33/, xftol/34/ -c/7 - parameter (afctol=31, decfac=22, dstnrm=2, dst0=3, dstsav=18, - 1 f=10, fdif=11, flstgd=12, f0=13, gtslst=14, gtstep=4, - 2 incfac=23, lmaxs=36, nreduc=6, plstgd=15, preduc=7, - 3 radfac=16, rdfcmn=24, rdfcmx=25, reldx=17, rfctol=32, - 4 sctol=37, stppar=5, tuner1=26, tuner2=27, tuner3=28, - 5 xctol=33, xftol=34) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - nfc = iv(nfcall) - iv(switch) = 0 - iv(restor) = 0 - rfac1 = one - goodx = .true. - i = iv(irc) - if (i .ge. 1 .and. i .le. 12) - 1 go to (20,30,10,10,40,280,220,220,220,220,220,170), i - iv(irc) = 13 - go to 999 -c -c *** initialize for new iteration *** -c - 10 iv(stage) = 1 - iv(radinc) = 0 - v(flstgd) = v(f0) - if (iv(toobig) .eq. 0) go to 110 - iv(stage) = -1 - iv(xirc) = i - go to 60 -c -c *** step was recomputed with new model or smaller radius *** -c *** first decide which *** -c - 20 if (iv(model) .ne. iv(mlstgd)) go to 30 -c *** old model retained, smaller radius tried *** -c *** do not consider any more new models this iteration *** - iv(stage) = iv(stglim) - iv(radinc) = -1 - go to 110 -c -c *** a new model is being tried. decide whether to keep it. *** -c - 30 iv(stage) = iv(stage) + 1 -c -c *** now we add the possibiltiy that step was recomputed with *** -c *** the same model, perhaps because of an oversized step. *** -c - 40 if (iv(stage) .gt. 0) go to 50 -c -c *** step was recomputed because it was too big. *** -c - if (iv(toobig) .ne. 0) go to 60 -c -c *** restore iv(stage) and pick up where we left off. *** -c - iv(stage) = -iv(stage) - i = iv(xirc) - go to (20, 30, 110, 110, 70), i -c - 50 if (iv(toobig) .eq. 0) go to 70 -c -c *** handle oversize step *** -c - if (iv(radinc) .gt. 0) go to 80 - iv(stage) = -iv(stage) - iv(xirc) = iv(irc) -c - 60 v(radfac) = v(decfac) - iv(radinc) = iv(radinc) - 1 - iv(irc) = 5 - iv(restor) = 1 - go to 999 -c - 70 if (v(f) .lt. v(flstgd)) go to 110 -c -c *** the new step is a loser. restore old model. *** -c - if (iv(model) .eq. iv(mlstgd)) go to 80 - iv(model) = iv(mlstgd) - iv(switch) = 1 -c -c *** restore step, etc. only if a previous step decreased v(f). -c - 80 if (v(flstgd) .ge. v(f0)) go to 110 - iv(restor) = 1 - v(f) = v(flstgd) - v(preduc) = v(plstgd) - v(gtstep) = v(gtslst) - if (iv(switch) .eq. 0) rfac1 = v(dstnrm) / v(dstsav) - v(dstnrm) = v(dstsav) - nfc = iv(nfgcal) - goodx = .false. -c - 110 v(fdif) = v(f0) - v(f) - if (v(fdif) .gt. v(tuner2) * v(preduc)) go to 140 - if(iv(radinc).gt.0) go to 140 -c -c *** no (or only a trivial) function decrease -c *** -- so try new model or smaller radius -c - if (v(f) .lt. v(f0)) go to 120 - iv(mlstgd) = iv(model) - v(flstgd) = v(f) - v(f) = v(f0) - iv(restor) = 1 - go to 130 - 120 iv(nfgcal) = nfc - 130 iv(irc) = 1 - if (iv(stage) .lt. iv(stglim)) go to 160 - iv(irc) = 5 - iv(radinc) = iv(radinc) - 1 - go to 160 -c -c *** nontrivial function decrease achieved *** -c - 140 iv(nfgcal) = nfc - rfac1 = one - v(dstsav) = v(dstnrm) - if (v(fdif) .gt. v(preduc)*v(tuner1)) go to 190 -c -c *** decrease was much less than predicted -- either change models -c *** or accept step with decreased radius. -c - if (iv(stage) .ge. iv(stglim)) go to 150 -c *** consider switching models *** - iv(irc) = 2 - go to 160 -c -c *** accept step with decreased radius *** -c - 150 iv(irc) = 4 -c -c *** set v(radfac) to fletcher*s decrease factor *** -c - 160 iv(xirc) = iv(irc) - emax = v(gtstep) + v(fdif) - v(radfac) = half * rfac1 - if (emax .lt. v(gtstep)) v(radfac) = rfac1 * dmax1(v(rdfcmn), - 1 half * v(gtstep)/emax) -c -c *** do false convergence test *** -c - 170 if (v(reldx) .le. v(xftol)) go to 180 - iv(irc) = iv(xirc) - if (v(f) .lt. v(f0)) go to 200 - go to 230 -c - 180 iv(irc) = 12 - go to 240 -c -c *** handle good function decrease *** -c - 190 if (v(fdif) .lt. (-v(tuner3) * v(gtstep))) go to 210 -c -c *** increasing radius looks worthwhile. see if we just -c *** recomputed step with a decreased radius or restored step -c *** after recomputing it with a larger radius. -c - if (iv(radinc) .lt. 0) go to 210 - if (iv(restor) .eq. 1) go to 210 -c -c *** we did not. try a longer step unless this was a newton -c *** step. -c - v(radfac) = v(rdfcmx) - gts = v(gtstep) - if (v(fdif) .lt. (half/v(radfac) - one) * gts) - 1 v(radfac) = dmax1(v(incfac), half*gts/(gts + v(fdif))) - iv(irc) = 4 - if (v(stppar) .eq. zero) go to 230 - if (v(dst0) .ge. zero .and. (v(dst0) .lt. two*v(dstnrm) - 1 .or. v(nreduc) .lt. onep2*v(fdif))) go to 230 -c *** step was not a newton step. recompute it with -c *** a larger radius. - iv(irc) = 5 - iv(radinc) = iv(radinc) + 1 -c -c *** save values corresponding to good step *** -c - 200 v(flstgd) = v(f) - iv(mlstgd) = iv(model) - if (iv(restor) .ne. 1) iv(restor) = 2 - v(dstsav) = v(dstnrm) - iv(nfgcal) = nfc - v(plstgd) = v(preduc) - v(gtslst) = v(gtstep) - go to 230 -c -c *** accept step with radius unchanged *** -c - 210 v(radfac) = one - iv(irc) = 3 - go to 230 -c -c *** come here for a restart after convergence *** -c - 220 iv(irc) = iv(xirc) - if (v(dstsav) .ge. zero) go to 240 - iv(irc) = 12 - go to 240 -c -c *** perform convergence tests *** -c - 230 iv(xirc) = iv(irc) - 240 if (iv(restor) .eq. 1 .and. v(flstgd) .lt. v(f0)) iv(restor) = 3 - if (half * v(fdif) .gt. v(preduc)) go to 999 - emax = v(rfctol) * dabs(v(f0)) - emaxs = v(sctol) * dabs(v(f0)) - if (v(dstnrm) .gt. v(lmaxs) .and. v(preduc) .le. emaxs) - 1 iv(irc) = 11 - if (v(dst0) .lt. zero) go to 250 - i = 0 - if ((v(nreduc) .gt. zero .and. v(nreduc) .le. emax) .or. - 1 (v(nreduc) .eq. zero. and. v(preduc) .eq. zero)) i = 2 - if (v(stppar) .eq. zero .and. v(reldx) .le. v(xctol) - 1 .and. goodx) i = i + 1 - if (i .gt. 0) iv(irc) = i + 6 -c -c *** consider recomputing step of length v(lmaxs) for singular -c *** convergence test. -c - 250 if (iv(irc) .gt. 5 .and. iv(irc) .ne. 12) go to 999 - if (v(dstnrm) .gt. v(lmaxs)) go to 260 - if (v(preduc) .ge. emaxs) go to 999 - if (v(dst0) .le. zero) go to 270 - if (half * v(dst0) .le. v(lmaxs)) go to 999 - go to 270 - 260 if (half * v(dstnrm) .le. v(lmaxs)) go to 999 - xmax = v(lmaxs) / v(dstnrm) - if (xmax * (two - xmax) * v(preduc) .ge. emaxs) go to 999 - 270 if (v(nreduc) .lt. zero) go to 290 -c -c *** recompute v(preduc) for use in singular convergence test *** -c - v(gtslst) = v(gtstep) - v(dstsav) = v(dstnrm) - if (iv(irc) .eq. 12) v(dstsav) = -v(dstsav) - v(plstgd) = v(preduc) - i = iv(restor) - iv(restor) = 2 - if (i .eq. 3) iv(restor) = 0 - iv(irc) = 6 - go to 999 -c -c *** perform singular convergence test with recomputed v(preduc) *** -c - 280 v(gtstep) = v(gtslst) - v(dstnrm) = dabs(v(dstsav)) - iv(irc) = iv(xirc) - if (v(dstsav) .le. zero) iv(irc) = 12 - v(nreduc) = -v(preduc) - v(preduc) = v(plstgd) - iv(restor) = 3 - 290 if (-v(nreduc) .le. v(sctol) * dabs(v(f0))) iv(irc) = 11 -c - 999 return -c -c *** last card of assst follows *** - end - subroutine deflt(alg, iv, liv, lv, v) -c -c *** supply ***sol (version 2.3) default values to iv and v *** -c -c *** alg = 1 means regression constants. -c *** alg = 2 means general unconstrained optimization constants. -c - integer liv, l - integer alg, iv(liv) - double precision v(lv) -c - external imdcon, vdflt - integer imdcon -c imdcon... returns machine-dependent integer constants. -c vdflt.... provides default values to v. -c - integer miv, m - integer miniv(2), minv(2) -c -c *** subscripts for iv *** -c - integer algsav, covprt, covreq, dtype, hc, ierr, inith, inits, - 1 ipivot, ivneed, lastiv, lastv, lmat, mxfcal, mxiter, - 2 nfcov, ngcov, nvdflt, outlev, parprt, parsav, perm, - 3 prunit, qrtyp, rdreq, rmat, solprt, statpr, vneed, - 4 vsave, x0prt -c -c *** iv subscript values *** -c -c/6 -c data algsav/51/, covprt/14/, covreq/15/, dtype/16/, hc/71/, -c 1 ierr/75/, inith/25/, inits/25/, ipivot/76/, ivneed/3/, -c 2 lastiv/44/, lastv/45/, lmat/42/, mxfcal/17/, mxiter/18/, -c 3 nfcov/52/, ngcov/53/, nvdflt/50/, outlev/19/, parprt/20/, -c 4 parsav/49/, perm/58/, prunit/21/, qrtyp/80/, rdreq/57/, -c 5 rmat/78/, solprt/22/, statpr/23/, vneed/4/, vsave/60/, -c 6 x0prt/24/ -c/7 - parameter (algsav=51, covprt=14, covreq=15, dtype=16, hc=71, - 1 ierr=75, inith=25, inits=25, ipivot=76, ivneed=3, - 2 lastiv=44, lastv=45, lmat=42, mxfcal=17, mxiter=18, - 3 nfcov=52, ngcov=53, nvdflt=50, outlev=19, parprt=20, - 4 parsav=49, perm=58, prunit=21, qrtyp=80, rdreq=57, - 5 rmat=78, solprt=22, statpr=23, vneed=4, vsave=60, - 6 x0prt=24) -c/ - data miniv(1)/80/, miniv(2)/59/, minv(1)/98/, minv(2)/71/ -c -c------------------------------- body -------------------------------- -c - if (alg .lt. 1 .or. alg .gt. 2) go to 40 - miv = miniv(alg) - if (liv .lt. miv) go to 20 - mv = minv(alg) - if (lv .lt. mv) go to 30 - call vdflt(alg, lv, v) - iv(1) = 12 - iv(algsav) = alg - iv(ivneed) = 0 - iv(lastiv) = miv - iv(lastv) = mv - iv(lmat) = mv + 1 - iv(mxfcal) = 200 - iv(mxiter) = 150 - iv(outlev) = 1 - iv(parprt) = 1 - iv(perm) = miv + 1 - iv(prunit) = imdcon(1) - iv(solprt) = 1 - iv(statpr) = 1 - iv(vneed) = 0 - iv(x0prt) = 1 -c - if (alg .ge. 2) go to 10 -c -c *** regression values -c - iv(covprt) = 3 - iv(covreq) = 1 - iv(dtype) = 1 - iv(hc) = 0 - iv(ierr) = 0 - iv(inits) = 0 - iv(ipivot) = 0 - iv(nvdflt) = 32 - iv(parsav) = 67 - iv(qrtyp) = 1 - iv(rdreq) = 3 - iv(rmat) = 0 - iv(vsave) = 58 - go to 999 -c -c *** general optimization values -c - 10 iv(dtype) = 0 - iv(inith) = 1 - iv(nfcov) = 0 - iv(ngcov) = 0 - iv(nvdflt) = 25 - iv(parsav) = 47 - go to 999 -c - 20 iv(1) = 15 - go to 999 -c - 30 iv(1) = 16 - go to 999 -c - 40 iv(1) = 67 -c - 999 return -c *** last card of deflt follows *** - end - double precision function dotprd(p, x, y) -c -c *** return the inner product of the p-vectors x and y. *** -c - integer p - double precision x(p), y(p) -c - integer i - double precision one, sqteta, t, zero -c/+ - double precision dmax1, dabs -c/ - external rmdcon - double precision rmdcon -c -c *** rmdcon(2) returns a machine-dependent constant, sqteta, which -c *** is slightly larger than the smallest positive number that -c *** can be squared without underflowing. -c -c/6 -c data one/1.d+0/, sqteta/0.d+0/, zero/0.d+0/ -c/7 - parameter (one=1.d+0, zero=0.d+0) - data sqteta/0.d+0/ -c/ -c - dotprd = zero - if (p .le. 0) go to 999 -crc if (sqteta .eq. zero) sqteta = rmdcon(2) - do 20 i = 1, p -crc t = dmax1(dabs(x(i)), dabs(y(i))) -crc if (t .gt. one) go to 10 -crc if (t .lt. sqteta) go to 20 -crc t = (x(i)/sqteta)*y(i) -crc if (dabs(t) .lt. sqteta) go to 20 - 10 dotprd = dotprd + x(i)*y(i) - 20 continue -c - 999 return -c *** last card of dotprd follows *** - end - subroutine itsum(d, g, iv, liv, lv, p, v, x) -c -c *** print iteration summary for ***sol (version 2.3) *** -c -c *** parameter declarations *** -c - integer liv, lv, p - integer iv(liv) - double precision d(p), g(p), v(lv), x(p) -c -c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -c -c *** local variables *** -c - integer alg, i, iv1, m, nf, ng, ol, pu -c/6 -c real model1(6), model2(6) -c/7 - character*4 model1(6), model2(6) -c/ - double precision nreldf, oldf, preldf, reldf, zero -c -c *** intrinsic functions *** -c/+ - integer iabs - double precision dabs, dmax1 -c/ -c *** no external functions or subroutines *** -c -c *** subscripts for iv and v *** -c - integer algsav, dstnrm, f, fdif, f0, needhd, nfcall, nfcov, ngcov, - 1 ngcall, niter, nreduc, outlev, preduc, prntit, prunit, - 2 reldx, solprt, statpr, stppar, sused, x0prt -c -c *** iv subscript values *** -c -c/6 -c data algsav/51/, needhd/36/, nfcall/6/, nfcov/52/, ngcall/30/, -c 1 ngcov/53/, niter/31/, outlev/19/, prntit/39/, prunit/21/, -c 2 solprt/22/, statpr/23/, sused/64/, x0prt/24/ -c/7 - parameter (algsav=51, needhd=36, nfcall=6, nfcov=52, ngcall=30, - 1 ngcov=53, niter=31, outlev=19, prntit=39, prunit=21, - 2 solprt=22, statpr=23, sused=64, x0prt=24) -c/ -c -c *** v subscript values *** -c -c/6 -c data dstnrm/2/, f/10/, f0/13/, fdif/11/, nreduc/6/, preduc/7/, -c 1 reldx/17/, stppar/5/ -c/7 - parameter (dstnrm=2, f=10, f0=13, fdif=11, nreduc=6, preduc=7, - 1 reldx=17, stppar=5) -c/ -c -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c/6 -c data model1(1)/4h /, model1(2)/4h /, model1(3)/4h /, -c 1 model1(4)/4h /, model1(5)/4h g /, model1(6)/4h s /, -c 2 model2(1)/4h g /, model2(2)/4h s /, model2(3)/4hg-s /, -c 3 model2(4)/4hs-g /, model2(5)/4h-s-g/, model2(6)/4h-g-s/ -c/7 - data model1/' ',' ',' ',' ',' g ',' s '/, - 1 model2/' g ',' s ','g-s ','s-g ','-s-g','-g-s'/ -c/ -c -c------------------------------- body -------------------------------- -c - pu = iv(prunit) - if (pu .eq. 0) go to 999 - iv1 = iv(1) - if (iv1 .gt. 62) iv1 = iv1 - 51 - ol = iv(outlev) - alg = iv(algsav) - if (iv1 .lt. 2 .or. iv1 .gt. 15) go to 370 - if (iv1 .ge. 12) go to 120 - if (iv1 .eq. 2 .and. iv(niter) .eq. 0) go to 390 - if (ol .eq. 0) go to 120 - if (iv1 .ge. 10 .and. iv(prntit) .eq. 0) go to 120 - if (iv1 .gt. 2) go to 10 - iv(prntit) = iv(prntit) + 1 - if (iv(prntit) .lt. iabs(ol)) go to 999 - 10 nf = iv(nfcall) - iabs(iv(nfcov)) - iv(prntit) = 0 - reldf = zero - preldf = zero - oldf = dmax1(dabs(v(f0)), dabs(v(f))) - if (oldf .le. zero) go to 20 - reldf = v(fdif) / oldf - preldf = v(preduc) / oldf - 20 if (ol .gt. 0) go to 60 -c -c *** print short summary line *** -c - if (iv(needhd) .eq. 1 .and. alg .eq. 1) write(pu,30) - 30 format(/10h it nf,6x,1hf,7x,5hreldf,3x,6hpreldf,3x,5hreldx, - 1 2x,13hmodel stppar) - if (iv(needhd) .eq. 1 .and. alg .eq. 2) write(pu,40) - 40 format(/11h it nf,7x,1hf,8x,5hreldf,4x,6hpreldf,4x,5hreldx, - 1 3x,6hstppar) - iv(needhd) = 0 - if (alg .eq. 2) go to 50 - m = iv(sused) - write(pu,100) iv(niter), nf, v(f), reldf, preldf, v(reldx), - 1 model1(m), model2(m), v(stppar) - go to 120 -c - 50 write(pu,110) iv(niter), nf, v(f), reldf, preldf, v(reldx), - 1 v(stppar) - go to 120 -c -c *** print long summary line *** -c - 60 if (iv(needhd) .eq. 1 .and. alg .eq. 1) write(pu,70) - 70 format(/11h it nf,6x,1hf,7x,5hreldf,3x,6hpreldf,3x,5hreldx, - 1 2x,13hmodel stppar,2x,6hd*step,2x,7hnpreldf) - if (iv(needhd) .eq. 1 .and. alg .eq. 2) write(pu,80) - 80 format(/11h it nf,7x,1hf,8x,5hreldf,4x,6hpreldf,4x,5hreldx, - 1 3x,6hstppar,3x,6hd*step,3x,7hnpreldf) - iv(needhd) = 0 - nreldf = zero - if (oldf .gt. zero) nreldf = v(nreduc) / oldf - if (alg .eq. 2) go to 90 - m = iv(sused) - write(pu,100) iv(niter), nf, v(f), reldf, preldf, v(reldx), - 1 model1(m), model2(m), v(stppar), v(dstnrm), nreldf - go to 120 -c - 90 write(pu,110) iv(niter), nf, v(f), reldf, preldf, - 1 v(reldx), v(stppar), v(dstnrm), nreldf - 100 format(i6,i5,d10.3,2d9.2,d8.1,a3,a4,2d8.1,d9.2) - 110 format(i6,i5,d11.3,2d10.2,3d9.1,d10.2) -c - 120 if (iv(statpr) .lt. 0) go to 430 - go to (999, 999, 130, 150, 170, 190, 210, 230, 250, 270, 290, 310, - 1 330, 350, 520), iv1 -c - 130 write(pu,140) - 140 format(/26h ***** x-convergence *****) - go to 430 -c - 150 write(pu,160) - 160 format(/42h ***** relative function convergence *****) - go to 430 -c - 170 write(pu,180) - 180 format(/49h ***** x- and relative function convergence *****) - go to 430 -c - 190 write(pu,200) - 200 format(/42h ***** absolute function convergence *****) - go to 430 -c - 210 write(pu,220) - 220 format(/33h ***** singular convergence *****) - go to 430 -c - 230 write(pu,240) - 240 format(/30h ***** false convergence *****) - go to 430 -c - 250 write(pu,260) - 260 format(/38h ***** function evaluation limit *****) - go to 430 -c - 270 write(pu,280) - 280 format(/28h ***** iteration limit *****) - go to 430 -c - 290 write(pu,300) - 300 format(/18h ***** stopx *****) - go to 430 -c - 310 write(pu,320) - 320 format(/44h ***** initial f(x) cannot be computed *****) -c - go to 390 -c - 330 write(pu,340) - 340 format(/37h ***** bad parameters to assess *****) - go to 999 -c - 350 write(pu,360) - 360 format(/43h ***** gradient could not be computed *****) - if (iv(niter) .gt. 0) go to 480 - go to 390 -c - 370 write(pu,380) iv(1) - 380 format(/14h ***** iv(1) =,i5,6h *****) - go to 999 -c -c *** initial call on itsum *** -c - 390 if (iv(x0prt) .ne. 0) write(pu,400) (i, x(i), d(i), i = 1, p) - 400 format(/23h i initial x(i),8x,4hd(i)//(1x,i5,d17.6,d14.3)) -c *** the following are to avoid undefined variables when the -c *** function evaluation limit is 1... - v(dstnrm) = zero - v(fdif) = zero - v(nreduc) = zero - v(preduc) = zero - v(reldx) = zero - if (iv1 .ge. 12) go to 999 - iv(needhd) = 0 - iv(prntit) = 0 - if (ol .eq. 0) go to 999 - if (ol .lt. 0 .and. alg .eq. 1) write(pu,30) - if (ol .lt. 0 .and. alg .eq. 2) write(pu,40) - if (ol .gt. 0 .and. alg .eq. 1) write(pu,70) - if (ol .gt. 0 .and. alg .eq. 2) write(pu,80) - if (alg .eq. 1) write(pu,410) v(f) - if (alg .eq. 2) write(pu,420) v(f) - 410 format(/11h 0 1,d10.3) -c365 format(/11h 0 1,e11.3) - 420 format(/11h 0 1,d11.3) - go to 999 -c -c *** print various information requested on solution *** -c - 430 iv(needhd) = 1 - if (iv(statpr) .eq. 0) go to 480 - oldf = dmax1(dabs(v(f0)), dabs(v(f))) - preldf = zero - nreldf = zero - if (oldf .le. zero) go to 440 - preldf = v(preduc) / oldf - nreldf = v(nreduc) / oldf - 440 nf = iv(nfcall) - iv(nfcov) - ng = iv(ngcall) - iv(ngcov) - write(pu,450) v(f), v(reldx), nf, ng, preldf, nreldf - 450 format(/9h function,d17.6,8h reldx,d17.3/12h func. evals, - 1 i8,9x,11hgrad. evals,i8/7h preldf,d16.3,6x,7hnpreldf,d15.3) -c - if (iv(nfcov) .gt. 0) write(pu,460) iv(nfcov) - 460 format(/1x,i4,50h extra func. evals for covariance and diagnost - 1ics.) - if (iv(ngcov) .gt. 0) write(pu,470) iv(ngcov) - 470 format(1x,i4,50h extra grad. evals for covariance and diagnosti - 1cs.) -c - 480 if (iv(solprt) .eq. 0) go to 999 - iv(needhd) = 1 - write(pu,490) - 490 format(/22h i final x(i),8x,4hd(i),10x,4hg(i)/) - do 500 i = 1, p - write(pu,510) i, x(i), d(i), g(i) - 500 continue - 510 format(1x,i5,d16.6,2d14.3) - go to 999 -c - 520 write(pu,530) - 530 format(/24h inconsistent dimensions) - 999 return -c *** last card of itsum follows *** - end - subroutine litvmu(n, x, l, y) -c -c *** solve (l**t)*x = y, where l is an n x n lower triangular -c *** matrix stored compactly by rows. x and y may occupy the same -c *** storage. *** -c - integer n -cal double precision x(n), l(1), y(n) - double precision x(n), l(n*(n+1)/2), y(n) - integer i, ii, ij, im1, i0, j, np1 - double precision xi, zero -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c - do 10 i = 1, n - 10 x(i) = y(i) - np1 = n + 1 - i0 = n*(n+1)/2 - do 30 ii = 1, n - i = np1 - ii - xi = x(i)/l(i0) - x(i) = xi - if (i .le. 1) go to 999 - i0 = i0 - i - if (xi .eq. zero) go to 30 - im1 = i - 1 - do 20 j = 1, im1 - ij = i0 + j - x(j) = x(j) - xi*l(ij) - 20 continue - 30 continue - 999 return -c *** last card of litvmu follows *** - end - subroutine livmul(n, x, l, y) -c -c *** solve l*x = y, where l is an n x n lower triangular -c *** matrix stored compactly by rows. x and y may occupy the same -c *** storage. *** -c - integer n -cal double precision x(n), l(1), y(n) - double precision x(n), l(n*(n+1)/2), y(n) - external dotprd - double precision dotprd - integer i, j, k - double precision t, zero -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c - do 10 k = 1, n - if (y(k) .ne. zero) go to 20 - x(k) = zero - 10 continue - go to 999 - 20 j = k*(k+1)/2 - x(k) = y(k) / l(j) - if (k .ge. n) go to 999 - k = k + 1 - do 30 i = k, n - t = dotprd(i-1, l(j+1), x) - j = j + i - x(i) = (y(i) - t)/l(j) - 30 continue - 999 return -c *** last card of livmul follows *** - end - subroutine parck(alg, d, iv, liv, lv, n, v) -c -c *** check ***sol (version 2.3) parameters, print changed values *** -c -c *** alg = 1 for regression, alg = 2 for general unconstrained opt. -c - integer alg, liv, lv, n - integer iv(liv) - double precision d(n), v(lv) -c - external rmdcon, vcopy, vdflt - double precision rmdcon -c rmdcon -- returns machine-dependent constants. -c vcopy -- copies one vector to another. -c vdflt -- supplies default parameter values to v alone. -c/+ - integer max0 -c/ -c -c *** local variables *** -c - integer i, ii, iv1, j, k, l, m, miv1, miv2, ndfalt, parsv1, pu - integer ijmp, jlim(2), miniv(2), ndflt(2) -c/6 -c integer varnm(2), sh(2) -c real cngd(3), dflt(3), vn(2,34), which(3) -c/7 - character*1 varnm(2), sh(2) - character*4 cngd(3), dflt(3), vn(2,34), which(3) -c/ - double precision big, machep, tiny, vk, vm(34), vx(34), zero -c -c *** iv and v subscripts *** -c - integer algsav, dinit, dtype, dtype0, epslon, inits, ivneed, - 1 lastiv, lastv, lmat, nextiv, nextv, nvdflt, oldn, - 2 parprt, parsav, perm, prunit, vneed -c -c -c/6 -c data algsav/51/, dinit/38/, dtype/16/, dtype0/54/, epslon/19/, -c 1 inits/25/, ivneed/3/, lastiv/44/, lastv/45/, lmat/42/, -c 2 nextiv/46/, nextv/47/, nvdflt/50/, oldn/38/, parprt/20/, -c 3 parsav/49/, perm/58/, prunit/21/, vneed/4/ -c/7 - parameter (algsav=51, dinit=38, dtype=16, dtype0=54, epslon=19, - 1 inits=25, ivneed=3, lastiv=44, lastv=45, lmat=42, - 2 nextiv=46, nextv=47, nvdflt=50, oldn=38, parprt=20, - 3 parsav=49, perm=58, prunit=21, vneed=4) - save big, machep, tiny -c/ -c - data big/0.d+0/, machep/-1.d+0/, tiny/1.d+0/, zero/0.d+0/ -c/6 -c data vn(1,1),vn(2,1)/4hepsl,4hon../ -c data vn(1,2),vn(2,2)/4hphmn,4hfc../ -c data vn(1,3),vn(2,3)/4hphmx,4hfc../ -c data vn(1,4),vn(2,4)/4hdecf,4hac../ -c data vn(1,5),vn(2,5)/4hincf,4hac../ -c data vn(1,6),vn(2,6)/4hrdfc,4hmn../ -c data vn(1,7),vn(2,7)/4hrdfc,4hmx../ -c data vn(1,8),vn(2,8)/4htune,4hr1../ -c data vn(1,9),vn(2,9)/4htune,4hr2../ -c data vn(1,10),vn(2,10)/4htune,4hr3../ -c data vn(1,11),vn(2,11)/4htune,4hr4../ -c data vn(1,12),vn(2,12)/4htune,4hr5../ -c data vn(1,13),vn(2,13)/4hafct,4hol../ -c data vn(1,14),vn(2,14)/4hrfct,4hol../ -c data vn(1,15),vn(2,15)/4hxcto,4hl.../ -c data vn(1,16),vn(2,16)/4hxfto,4hl.../ -c data vn(1,17),vn(2,17)/4hlmax,4h0.../ -c data vn(1,18),vn(2,18)/4hlmax,4hs.../ -c data vn(1,19),vn(2,19)/4hscto,4hl.../ -c data vn(1,20),vn(2,20)/4hdini,4ht.../ -c data vn(1,21),vn(2,21)/4hdtin,4hit../ -c data vn(1,22),vn(2,22)/4hd0in,4hit../ -c data vn(1,23),vn(2,23)/4hdfac,4h..../ -c data vn(1,24),vn(2,24)/4hdltf,4hdc../ -c data vn(1,25),vn(2,25)/4hdltf,4hdj../ -c data vn(1,26),vn(2,26)/4hdelt,4ha0../ -c data vn(1,27),vn(2,27)/4hfuzz,4h..../ -c data vn(1,28),vn(2,28)/4hrlim,4hit../ -c data vn(1,29),vn(2,29)/4hcosm,4hin../ -c data vn(1,30),vn(2,30)/4hhube,4hrc../ -c data vn(1,31),vn(2,31)/4hrspt,4hol../ -c data vn(1,32),vn(2,32)/4hsigm,4hin../ -c data vn(1,33),vn(2,33)/4heta0,4h..../ -c data vn(1,34),vn(2,34)/4hbias,4h..../ -c/7 - data vn(1,1),vn(2,1)/'epsl','on..'/ - data vn(1,2),vn(2,2)/'phmn','fc..'/ - data vn(1,3),vn(2,3)/'phmx','fc..'/ - data vn(1,4),vn(2,4)/'decf','ac..'/ - data vn(1,5),vn(2,5)/'incf','ac..'/ - data vn(1,6),vn(2,6)/'rdfc','mn..'/ - data vn(1,7),vn(2,7)/'rdfc','mx..'/ - data vn(1,8),vn(2,8)/'tune','r1..'/ - data vn(1,9),vn(2,9)/'tune','r2..'/ - data vn(1,10),vn(2,10)/'tune','r3..'/ - data vn(1,11),vn(2,11)/'tune','r4..'/ - data vn(1,12),vn(2,12)/'tune','r5..'/ - data vn(1,13),vn(2,13)/'afct','ol..'/ - data vn(1,14),vn(2,14)/'rfct','ol..'/ - data vn(1,15),vn(2,15)/'xcto','l...'/ - data vn(1,16),vn(2,16)/'xfto','l...'/ - data vn(1,17),vn(2,17)/'lmax','0...'/ - data vn(1,18),vn(2,18)/'lmax','s...'/ - data vn(1,19),vn(2,19)/'scto','l...'/ - data vn(1,20),vn(2,20)/'dini','t...'/ - data vn(1,21),vn(2,21)/'dtin','it..'/ - data vn(1,22),vn(2,22)/'d0in','it..'/ - data vn(1,23),vn(2,23)/'dfac','....'/ - data vn(1,24),vn(2,24)/'dltf','dc..'/ - data vn(1,25),vn(2,25)/'dltf','dj..'/ - data vn(1,26),vn(2,26)/'delt','a0..'/ - data vn(1,27),vn(2,27)/'fuzz','....'/ - data vn(1,28),vn(2,28)/'rlim','it..'/ - data vn(1,29),vn(2,29)/'cosm','in..'/ - data vn(1,30),vn(2,30)/'hube','rc..'/ - data vn(1,31),vn(2,31)/'rspt','ol..'/ - data vn(1,32),vn(2,32)/'sigm','in..'/ - data vn(1,33),vn(2,33)/'eta0','....'/ - data vn(1,34),vn(2,34)/'bias','....'/ -c/ -c - data vm(1)/1.0d-3/, vm(2)/-0.99d+0/, vm(3)/1.0d-3/, vm(4)/1.0d-2/, - 1 vm(5)/1.2d+0/, vm(6)/1.d-2/, vm(7)/1.2d+0/, vm(8)/0.d+0/, - 2 vm(9)/0.d+0/, vm(10)/1.d-3/, vm(11)/-1.d+0/, vm(13)/0.d+0/, - 3 vm(15)/0.d+0/, vm(16)/0.d+0/, vm(19)/0.d+0/, vm(20)/-10.d+0/, - 4 vm(21)/0.d+0/, vm(22)/0.d+0/, vm(23)/0.d+0/, vm(27)/1.01d+0/, - 5 vm(28)/1.d+10/, vm(30)/0.d+0/, vm(31)/0.d+0/, vm(32)/0.d+0/, - 6 vm(34)/0.d+0/ - data vx(1)/0.9d+0/, vx(2)/-1.d-3/, vx(3)/1.d+1/, vx(4)/0.8d+0/, - 1 vx(5)/1.d+2/, vx(6)/0.8d+0/, vx(7)/1.d+2/, vx(8)/0.5d+0/, - 2 vx(9)/0.5d+0/, vx(10)/1.d+0/, vx(11)/1.d+0/, vx(14)/0.1d+0/, - 3 vx(15)/1.d+0/, vx(16)/1.d+0/, vx(19)/1.d+0/, vx(23)/1.d+0/, - 4 vx(24)/1.d+0/, vx(25)/1.d+0/, vx(26)/1.d+0/, vx(27)/1.d+10/, - 5 vx(29)/1.d+0/, vx(31)/1.d+0/, vx(32)/1.d+0/, vx(33)/1.d+0/, - 6 vx(34)/1.d+0/ -c -c/6 -c data varnm(1)/1hp/, varnm(2)/1hn/, sh(1)/1hs/, sh(2)/1hh/ -c data cngd(1),cngd(2),cngd(3)/4h---c,4hhang,4hed v/, -c 1 dflt(1),dflt(2),dflt(3)/4hnond,4hefau,4hlt v/ -c/7 - data varnm(1)/'p'/, varnm(2)/'n'/, sh(1)/'s'/, sh(2)/'h'/ - data cngd(1),cngd(2),cngd(3)/'---c','hang','ed v'/, - 1 dflt(1),dflt(2),dflt(3)/'nond','efau','lt v'/ -c/ - data ijmp/33/, jlim(1)/0/, jlim(2)/24/, ndflt(1)/32/, ndflt(2)/25/ - data miniv(1)/80/, miniv(2)/59/ -c -c............................... body ................................ -c - pu = 0 - if (prunit .le. liv) pu = iv(prunit) - if (alg .lt. 1 .or. alg .gt. 2) go to 340 - if (iv(1) .eq. 0) call deflt(alg, iv, liv, lv, v) - iv1 = iv(1) - if (iv1 .ne. 13 .and. iv1 .ne. 12) go to 10 - miv1 = miniv(alg) - if (perm .le. liv) miv1 = max0(miv1, iv(perm) - 1) - if (ivneed .le. liv) miv2 = miv1 + max0(iv(ivneed), 0) - if (lastiv .le. liv) iv(lastiv) = miv2 - if (liv .lt. miv1) go to 300 - iv(ivneed) = 0 - iv(lastv) = max0(iv(vneed), 0) + iv(lmat) - 1 - iv(vneed) = 0 - if (liv .lt. miv2) go to 300 - if (lv .lt. iv(lastv)) go to 320 - 10 if (alg .eq. iv(algsav)) go to 30 - if (pu .ne. 0) write(pu,20) alg, iv(algsav) - 20 format(/39h the first parameter to deflt should be,i3, - 1 12h rather than,i3) - iv(1) = 82 - go to 999 - 30 if (iv1 .lt. 12 .or. iv1 .gt. 14) go to 60 - if (n .ge. 1) go to 50 - iv(1) = 81 - if (pu .eq. 0) go to 999 - write(pu,40) varnm(alg), n - 40 format(/8h /// bad,a1,2h =,i5) - go to 999 - 50 if (iv1 .ne. 14) iv(nextiv) = iv(perm) - if (iv1 .ne. 14) iv(nextv) = iv(lmat) - if (iv1 .eq. 13) go to 999 - k = iv(parsav) - epslon - call vdflt(alg, lv-k, v(k+1)) - iv(dtype0) = 2 - alg - iv(oldn) = n - which(1) = dflt(1) - which(2) = dflt(2) - which(3) = dflt(3) - go to 110 - 60 if (n .eq. iv(oldn)) go to 80 - iv(1) = 17 - if (pu .eq. 0) go to 999 - write(pu,70) varnm(alg), iv(oldn), n - 70 format(/5h /// ,1a1,14h changed from ,i5,4h to ,i5) - go to 999 -c - 80 if (iv1 .le. 11 .and. iv1 .ge. 1) go to 100 - iv(1) = 80 - if (pu .ne. 0) write(pu,90) iv1 - 90 format(/13h /// iv(1) =,i5,28h should be between 0 and 14.) - go to 999 -c - 100 which(1) = cngd(1) - which(2) = cngd(2) - which(3) = cngd(3) -c - 110 if (iv1 .eq. 14) iv1 = 12 - if (big .gt. tiny) go to 120 - tiny = rmdcon(1) - machep = rmdcon(3) - big = rmdcon(6) - vm(12) = machep - vx(12) = big - vx(13) = big - vm(14) = machep - vm(17) = tiny - vx(17) = big - vm(18) = tiny - vx(18) = big - vx(20) = big - vx(21) = big - vx(22) = big - vm(24) = machep - vm(25) = machep - vm(26) = machep - vx(28) = rmdcon(5) - vm(29) = machep - vx(30) = big - vm(33) = machep - 120 m = 0 - i = 1 - j = jlim(alg) - k = epslon - ndfalt = ndflt(alg) - do 150 l = 1, ndfalt - vk = v(k) - if (vk .ge. vm(i) .and. vk .le. vx(i)) go to 140 - m = k - if (pu .ne. 0) write(pu,130) vn(1,i), vn(2,i), k, vk, - 1 vm(i), vx(i) - 130 format(/6h /// ,2a4,5h.. v(,i2,3h) =,d11.3,7h should, - 1 11h be between,d11.3,4h and,d11.3) - 140 k = k + 1 - i = i + 1 - if (i .eq. j) i = ijmp - 150 continue -c - if (iv(nvdflt) .eq. ndfalt) go to 170 - iv(1) = 51 - if (pu .eq. 0) go to 999 - write(pu,160) iv(nvdflt), ndfalt - 160 format(/13h iv(nvdflt) =,i5,13h rather than ,i5) - go to 999 - 170 if ((iv(dtype) .gt. 0 .or. v(dinit) .gt. zero) .and. iv1 .eq. 12) - 1 go to 200 - do 190 i = 1, n - if (d(i) .gt. zero) go to 190 - m = 18 - if (pu .ne. 0) write(pu,180) i, d(i) - 180 format(/8h /// d(,i3,3h) =,d11.3,19h should be positive) - 190 continue - 200 if (m .eq. 0) go to 210 - iv(1) = m - go to 999 -c - 210 if (pu .eq. 0 .or. iv(parprt) .eq. 0) go to 999 - if (iv1 .ne. 12 .or. iv(inits) .eq. alg-1) go to 230 - m = 1 - write(pu,220) sh(alg), iv(inits) - 220 format(/22h nondefault values..../5h init,a1,14h..... iv(25) =, - 1 i3) - 230 if (iv(dtype) .eq. iv(dtype0)) go to 250 - if (m .eq. 0) write(pu,260) which - m = 1 - write(pu,240) iv(dtype) - 240 format(20h dtype..... iv(16) =,i3) - 250 i = 1 - j = jlim(alg) - k = epslon - l = iv(parsav) - ndfalt = ndflt(alg) - do 290 ii = 1, ndfalt - if (v(k) .eq. v(l)) go to 280 - if (m .eq. 0) write(pu,260) which - 260 format(/1h ,3a4,9halues..../) - m = 1 - write(pu,270) vn(1,i), vn(2,i), k, v(k) - 270 format(1x,2a4,5h.. v(,i2,3h) =,d15.7) - 280 k = k + 1 - l = l + 1 - i = i + 1 - if (i .eq. j) i = ijmp - 290 continue -c - iv(dtype0) = iv(dtype) - parsv1 = iv(parsav) - call vcopy(iv(nvdflt), v(parsv1), v(epslon)) - go to 999 -c - 300 iv(1) = 15 - if (pu .eq. 0) go to 999 - write(pu,310) liv, miv2 - 310 format(/10h /// liv =,i5,17h must be at least,i5) - if (liv .lt. miv1) go to 999 - if (lv .lt. iv(lastv)) go to 320 - go to 999 -c - 320 iv(1) = 16 - if (pu .eq. 0) go to 999 - write(pu,330) lv, iv(lastv) - 330 format(/9h /// lv =,i5,17h must be at least,i5) - go to 999 -c - 340 iv(1) = 67 - if (pu .eq. 0) go to 999 - write(pu,350) alg - 350 format(/10h /// alg =,i5,15h must be 1 or 2) -c - 999 return -c *** last card of parck follows *** - end - double precision function reldst(p, d, x, x0) -c -c *** compute and return relative difference between x and x0 *** -c *** nl2sol version 2.2 *** -c - integer p - double precision d(p), x(p), x0(p) -c/+ - double precision dabs -c/ - integer i - double precision emax, t, xmax, zero -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c - emax = zero - xmax = zero - do 10 i = 1, p - t = dabs(d(i) * (x(i) - x0(i))) - if (emax .lt. t) emax = t - t = d(i) * (dabs(x(i)) + dabs(x0(i))) - if (xmax .lt. t) xmax = t - 10 continue - reldst = zero - if (xmax .gt. zero) reldst = emax / xmax - 999 return -c *** last card of reldst follows *** - end -c logical function stopx(idummy) -c *****parameters... -c integer idummy -c -c .................................................................. -c -c *****purpose... -c this function may serve as the stopx (asynchronous interruption) -c function for the nl2sol (nonlinear least-squares) package at -c those installations which do not wish to implement a -c dynamic stopx. -c -c *****algorithm notes... -c at installations where the nl2sol system is used -c interactively, this dummy stopx should be replaced by a -c function that returns .true. if and only if the interrupt -c (break) key has been pressed since the last call on stopx. -c -c .................................................................. -c -c stopx = .false. -c return -c end - subroutine vaxpy(p, w, a, x, y) -c -c *** set w = a*x + y -- w, x, y = p-vectors, a = scalar *** -c - integer p - double precision a, w(p), x(p), y(p) -c - integer i -c - do 10 i = 1, p - 10 w(i) = a*x(i) + y(i) - return - end - subroutine vcopy(p, y, x) -c -c *** set y = x, where x and y are p-vectors *** -c - integer p - double precision x(p), y(p) -c - integer i -c - do 10 i = 1, p - 10 y(i) = x(i) - return - end - subroutine vdflt(alg, lv, v) -c -c *** supply ***sol (version 2.3) default values to v *** -c -c *** alg = 1 means regression constants. -c *** alg = 2 means general unconstrained optimization constants. -c - integer alg, l - double precision v(lv) -c/+ - double precision dmax1 -c/ - external rmdcon - double precision rmdcon -c rmdcon... returns machine-dependent constants -c - double precision machep, mepcrt, one, sqteps, three -c -c *** subscripts for v *** -c - integer afctol, bias, cosmin, decfac, delta0, dfac, dinit, dltfdc, - 1 dltfdj, dtinit, d0init, epslon, eta0, fuzz, huberc, - 2 incfac, lmax0, lmaxs, phmnfc, phmxfc, rdfcmn, rdfcmx, - 3 rfctol, rlimit, rsptol, sctol, sigmin, tuner1, tuner2, - 4 tuner3, tuner4, tuner5, xctol, xftol -c -c/6 -c data one/1.d+0/, three/3.d+0/ -c/7 - parameter (one=1.d+0, three=3.d+0) -c/ -c -c *** v subscript values *** -c -c/6 -c data afctol/31/, bias/43/, cosmin/47/, decfac/22/, delta0/44/, -c 1 dfac/41/, dinit/38/, dltfdc/42/, dltfdj/43/, dtinit/39/, -c 2 d0init/40/, epslon/19/, eta0/42/, fuzz/45/, huberc/48/, -c 3 incfac/23/, lmax0/35/, lmaxs/36/, phmnfc/20/, phmxfc/21/, -c 4 rdfcmn/24/, rdfcmx/25/, rfctol/32/, rlimit/46/, rsptol/49/, -c 5 sctol/37/, sigmin/50/, tuner1/26/, tuner2/27/, tuner3/28/, -c 6 tuner4/29/, tuner5/30/, xctol/33/, xftol/34/ -c/7 - parameter (afctol=31, bias=43, cosmin=47, decfac=22, delta0=44, - 1 dfac=41, dinit=38, dltfdc=42, dltfdj=43, dtinit=39, - 2 d0init=40, epslon=19, eta0=42, fuzz=45, huberc=48, - 3 incfac=23, lmax0=35, lmaxs=36, phmnfc=20, phmxfc=21, - 4 rdfcmn=24, rdfcmx=25, rfctol=32, rlimit=46, rsptol=49, - 5 sctol=37, sigmin=50, tuner1=26, tuner2=27, tuner3=28, - 6 tuner4=29, tuner5=30, xctol=33, xftol=34) -c/ -c -c------------------------------- body -------------------------------- -c - machep = rmdcon(3) - v(afctol) = 1.d-20 - if (machep .gt. 1.d-10) v(afctol) = machep**2 - v(decfac) = 0.5d+0 - sqteps = rmdcon(4) - v(dfac) = 0.6d+0 - v(delta0) = sqteps - v(dtinit) = 1.d-6 - mepcrt = machep ** (one/three) - v(d0init) = 1.d+0 - v(epslon) = 0.1d+0 - v(incfac) = 2.d+0 - v(lmax0) = 1.d+0 - v(lmaxs) = 1.d+0 - v(phmnfc) = -0.1d+0 - v(phmxfc) = 0.1d+0 - v(rdfcmn) = 0.1d+0 - v(rdfcmx) = 4.d+0 - v(rfctol) = dmax1(1.d-10, mepcrt**2) - v(sctol) = v(rfctol) - v(tuner1) = 0.1d+0 - v(tuner2) = 1.d-4 - v(tuner3) = 0.75d+0 - v(tuner4) = 0.5d+0 - v(tuner5) = 0.75d+0 - v(xctol) = sqteps - v(xftol) = 1.d+2 * machep -c - if (alg .ge. 2) go to 10 -c -c *** regression values -c - v(cosmin) = dmax1(1.d-6, 1.d+2 * machep) - v(dinit) = 0.d+0 - v(dltfdc) = mepcrt - v(dltfdj) = sqteps - v(fuzz) = 1.5d+0 - v(huberc) = 0.7d+0 - v(rlimit) = rmdcon(5) - v(rsptol) = 1.d-3 - v(sigmin) = 1.d-4 - go to 999 -c -c *** general optimization values -c - 10 v(bias) = 0.8d+0 - v(dinit) = -1.0d+0 - v(eta0) = 1.0d+3 * machep -c - 999 return -c *** last card of vdflt follows *** - end - subroutine vscopy(p, y, s) -c -c *** set p-vector y to scalar s *** -c - integer p - double precision s, y(p) -c - integer i -c - do 10 i = 1, p - 10 y(i) = s - return - end - double precision function v2norm(p, x) -c -c *** return the 2-norm of the p-vector x, taking *** -c *** care to avoid the most likely underflows. *** -c - integer p - double precision x(p) -c - integer i, j - double precision one, r, scale, sqteta, t, xi, zero -c/+ - double precision dabs, dsqrt -c/ - external rmdcon - double precision rmdcon -c -c/6 -c data one/1.d+0/, zero/0.d+0/ -c/7 - parameter (one=1.d+0, zero=0.d+0) - save sqteta -c/ - data sqteta/0.d+0/ -c - if (p .gt. 0) go to 10 - v2norm = zero - go to 999 - 10 do 20 i = 1, p - if (x(i) .ne. zero) go to 30 - 20 continue - v2norm = zero - go to 999 -c - 30 scale = dabs(x(i)) - if (i .lt. p) go to 40 - v2norm = scale - go to 999 - 40 t = one - if (sqteta .eq. zero) sqteta = rmdcon(2) -c -c *** sqteta is (slightly larger than) the square root of the -c *** smallest positive floating point number on the machine. -c *** the tests involving sqteta are done to prevent underflows. -c - j = i + 1 - do 60 i = j, p - xi = dabs(x(i)) - if (xi .gt. scale) go to 50 - r = xi / scale - if (r .gt. sqteta) t = t + r*r - go to 60 - 50 r = scale / xi - if (r .le. sqteta) r = zero - t = one + t * r*r - scale = xi - 60 continue -c - v2norm = scale * dsqrt(t) - 999 return -c *** last card of v2norm follows *** - end - subroutine humsl(n, d, x, calcf, calcgh, iv, liv, lv, v, - 1 uiparm, urparm, ufparm) -c -c *** minimize general unconstrained objective function using *** -c *** (analytic) gradient and hessian provided by the caller. *** -c - integer liv, lv, n - integer iv(liv), uiparm(1) - double precision d(n), x(n), v(lv), urparm(1) -c dimension v(78 + n*(n+12)), uiparm(*), urparm(*) - external calcf, calcgh, ufparm -c -c------------------------------ discussion --------------------------- -c -c this routine is like sumsl, except that the subroutine para- -c meter calcg of sumsl (which computes the gradient of the objec- -c tive function) is replaced by the subroutine parameter calcgh, -c which computes both the gradient and (lower triangle of the) -c hessian of the objective function. the calling sequence is... -c call calcgh(n, x, nf, g, h, uiparm, urparm, ufparm) -c parameters n, x, nf, g, uiparm, urparm, and ufparm are the same -c as for sumsl, while h is an array of length n*(n+1)/2 in which -c calcgh must store the lower triangle of the hessian at x. start- -c ing at h(1), calcgh must store the hessian entries in the order -c (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), ... -c the value printed (by itsum) in the column labelled stppar -c is the levenberg-marquardt used in computing the current step. -c zero means a full newton step. if the special case described in -c ref. 1 is detected, then stppar is negated. the value printed -c in the column labelled npreldf is zero if the current hessian -c is not positive definite. -c it sometimes proves worthwhile to let d be determined from the -c diagonal of the hessian matrix by setting iv(dtype) = 1 and -c v(dinit) = 0. the following iv and v components are relevant... -c -c iv(dtol)..... iv(59) gives the starting subscript in v of the dtol -c array used when d is updated. (iv(dtol) can be -c initialized by calling humsl with iv(1) = 13.) -c iv(dtype).... iv(16) tells how the scale vector d should be chosen. -c iv(dtype) .le. 0 means that d should not be updated, and -c iv(dtype) .ge. 1 means that d should be updated as -c described below with v(dfac). default = 0. -c v(dfac)..... v(41) and the dtol and d0 arrays (see v(dtinit) and -c v(d0init)) are used in updating the scale vector d when -c iv(dtype) .gt. 0. (d is initialized according to -c v(dinit), described in sumsl.) let -c d1(i) = max(sqrt(abs(h(i,i))), v(dfac)*d(i)), -c where h(i,i) is the i-th diagonal element of the current -c hessian. if iv(dtype) = 1, then d(i) is set to d1(i) -c unless d1(i) .lt. dtol(i), in which case d(i) is set to -c max(d0(i), dtol(i)). -c if iv(dtype) .ge. 2, then d is updated during the first -c iteration as for iv(dtype) = 1 (after any initialization -c due to v(dinit)) and is left unchanged thereafter. -c default = 0.6. -c v(dtinit)... v(39), if positive, is the value to which all components -c of the dtol array (see v(dfac)) are initialized. if -c v(dtinit) = 0, then it is assumed that the caller has -c stored dtol in v starting at v(iv(dtol)). -c default = 10**-6. -c v(d0init)... v(40), if positive, is the value to which all components -c of the d0 vector (see v(dfac)) are initialized. if -c v(dfac) = 0, then it is assumed that the caller has -c stored d0 in v starting at v(iv(dtol)+n). default = 1.0. -c -c *** reference *** -c -c 1. gay, d.m. (1981), computing optimal locally constrained steps, -c siam j. sci. statist. comput. 2, pp. 186-197. -c. -c *** general *** -c -c coded by david m. gay (winter 1980). revised sept. 1982. -c this subroutine was written in connection with research supported -c in part by the national science foundation under grants -c mcs-7600324 and mcs-7906671. -c -c---------------------------- declarations --------------------------- -c - external deflt, humit -c -c deflt... provides default input values for iv and v. -c humit... reverse-communication routine that does humsl algorithm. -c - integer g1, h1, iv1, lh, nf - double precision f -c -c *** subscripts for iv *** -c - integer g, h, nextv, nfcall, nfgcal, toobig, vneed -c -c/6 -c data nextv/47/, nfcall/6/, nfgcal/7/, g/28/, h/56/, toobig/2/, -c 1 vneed/4/ -c/7 - parameter (nextv=47, nfcall=6, nfgcal=7, g=28, h=56, toobig=2, - 1 vneed=4) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - lh = n * (n + 1) / 2 - if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v) - if (iv(1) .eq. 12 .or. iv(1) .eq. 13) - 1 iv(vneed) = iv(vneed) + n*(n+3)/2 - iv1 = iv(1) - if (iv1 .eq. 14) go to 10 - if (iv1 .gt. 2 .and. iv1 .lt. 12) go to 10 - g1 = 1 - h1 = 1 - if (iv1 .eq. 12) iv(1) = 13 - go to 20 -c - 10 g1 = iv(g) - h1 = iv(h) -c - 20 call humit(d, f, v(g1), v(h1), iv, lh, liv, lv, n, v, x) - if (iv(1) - 2) 30, 40, 50 -c - 30 nf = iv(nfcall) - call calcf(n, x, nf, f, uiparm, urparm, ufparm) - if (nf .le. 0) iv(toobig) = 1 - go to 20 -c - 40 call calcgh(n, x, iv(nfgcal), v(g1), v(h1), uiparm, urparm, - 1 ufparm) - go to 20 -c - 50 if (iv(1) .ne. 14) go to 999 -c -c *** storage allocation -c - iv(g) = iv(nextv) - iv(h) = iv(g) + n - iv(nextv) = iv(h) + n*(n+1)/2 - if (iv1 .ne. 13) go to 10 -c - 999 return -c *** last card of humsl follows *** - end - subroutine humit(d, fx, g, h, iv, lh, liv, lv, n, v, x) -c -c *** carry out humsl (unconstrained minimization) iterations, using -c *** hessian matrix provided by the caller. -c -c *** parameter declarations *** -c - integer lh, liv, lv, n - integer iv(liv) - double precision d(n), fx, g(n), h(lh), v(lv), x(n) -c -c-------------------------- parameter usage -------------------------- -c -c d.... scale vector. -c fx... function value. -c g.... gradient vector. -c h.... lower triangle of the hessian, stored rowwise. -c iv... integer value array. -c lh... length of h = p*(p+1)/2. -c liv.. length of iv (at least 60). -c lv... length of v (at least 78 + n*(n+21)/2). -c n.... number of variables (components in x and g). -c v.... floating-point value array. -c x.... parameter vector. -c -c *** discussion *** -c -c parameters iv, n, v, and x are the same as the corresponding -c ones to humsl (which see), except that v can be shorter (since -c the part of v that humsl uses for storing g and h is not needed). -c moreover, compared with humsl, iv(1) may have the two additional -c output values 1 and 2, which are explained below, as is the use -c of iv(toobig) and iv(nfgcal). the value iv(g), which is an -c output value from humsl, is not referenced by humit or the -c subroutines it calls. -c -c iv(1) = 1 means the caller should set fx to f(x), the function value -c at x, and call humit again, having changed none of the -c other parameters. an exception occurs if f(x) cannot be -c computed (e.g. if overflow would occur), which may happen -c because of an oversized step. in this case the caller -c should set iv(toobig) = iv(2) to 1, which will cause -c humit to ignore fx and try a smaller step. the para- -c meter nf that humsl passes to calcf (for possible use by -c calcgh) is a copy of iv(nfcall) = iv(6). -c iv(1) = 2 means the caller should set g to g(x), the gradient of f at -c x, and h to the lower triangle of h(x), the hessian of f -c at x, and call humit again, having changed none of the -c other parameters except perhaps the scale vector d. -c the parameter nf that humsl passes to calcg is -c iv(nfgcal) = iv(7). if g(x) and h(x) cannot be evaluated, -c then the caller may set iv(nfgcal) to 0, in which case -c humit will return with iv(1) = 65. -c note -- humit overwrites h with the lower triangle -c of diag(d)**-1 * h(x) * diag(d)**-1. -c. -c *** general *** -c -c coded by david m. gay (winter 1980). revised sept. 1982. -c this subroutine was written in connection with research supported -c in part by the national science foundation under grants -c mcs-7600324 and mcs-7906671. -c -c (see sumsl and humsl for references.) -c -c+++++++++++++++++++++++++++ declarations ++++++++++++++++++++++++++++ -c -c *** local variables *** -c - integer dg1, dummy, i, j, k, l, lstgst, nn1o2, step1, - 1 temp1, w1, x01 - double precision t -c -c *** constants *** -c - double precision one, onep2, zero -c -c *** no intrinsic functions *** -c -c *** external functions and subroutines *** -c - external assst, deflt, dotprd, dupdu, gqtst, itsum, parck, - 1 reldst, slvmul, stopx, vaxpy, vcopy, vscopy, v2norm - logical stopx - double precision dotprd, reldst, v2norm -c -c assst.... assesses candidate step. -c deflt.... provides default iv and v input values. -c dotprd... returns inner product of two vectors. -c dupdu.... updates scale vector d. -c gqtst.... computes optimally locally constrained step. -c itsum.... prints iteration summary and info on initial and final x. -c parck.... checks validity of input iv and v values. -c reldst... computes v(reldx) = relative step size. -c slvmul... multiplies symmetric matrix times vector, given the lower -c triangle of the matrix. -c stopx.... returns .true. if the break key has been pressed. -c vaxpy.... computes scalar times one vector plus another. -c vcopy.... copies one vector to another. -c vscopy... sets all elements of a vector to a scalar. -c v2norm... returns the 2-norm of a vector. -c -c *** subscripts for iv and v *** -c - integer cnvcod, dg, dgnorm, dinit, dstnrm, dtinit, dtol, - 1 dtype, d0init, f, f0, fdif, gtstep, incfac, irc, kagqt, - 2 lmat, lmax0, lmaxs, mode, model, mxfcal, mxiter, nextv, - 3 nfcall, nfgcal, ngcall, niter, preduc, radfac, radinc, - 4 radius, rad0, reldx, restor, step, stglim, stlstg, stppar, - 5 toobig, tuner4, tuner5, vneed, w, xirc, x0 -c -c *** iv subscript values *** -c -c/6 -c data cnvcod/55/, dg/37/, dtol/59/, dtype/16/, irc/29/, kagqt/33/, -c 1 lmat/42/, mode/35/, model/5/, mxfcal/17/, mxiter/18/, -c 2 nextv/47/, nfcall/6/, nfgcal/7/, ngcall/30/, niter/31/, -c 3 radinc/8/, restor/9/, step/40/, stglim/11/, stlstg/41/, -c 4 toobig/2/, vneed/4/, w/34/, xirc/13/, x0/43/ -c/7 - parameter (cnvcod=55, dg=37, dtol=59, dtype=16, irc=29, kagqt=33, - 1 lmat=42, mode=35, model=5, mxfcal=17, mxiter=18, - 2 nextv=47, nfcall=6, nfgcal=7, ngcall=30, niter=31, - 3 radinc=8, restor=9, step=40, stglim=11, stlstg=41, - 4 toobig=2, vneed=4, w=34, xirc=13, x0=43) -c/ -c -c *** v subscript values *** -c -c/6 -c data dgnorm/1/, dinit/38/, dstnrm/2/, dtinit/39/, d0init/40/, -c 1 f/10/, f0/13/, fdif/11/, gtstep/4/, incfac/23/, lmax0/35/, -c 2 lmaxs/36/, preduc/7/, radfac/16/, radius/8/, rad0/9/, -c 3 reldx/17/, stppar/5/, tuner4/29/, tuner5/30/ -c/7 - parameter (dgnorm=1, dinit=38, dstnrm=2, dtinit=39, d0init=40, - 1 f=10, f0=13, fdif=11, gtstep=4, incfac=23, lmax0=35, - 2 lmaxs=36, preduc=7, radfac=16, radius=8, rad0=9, - 3 reldx=17, stppar=5, tuner4=29, tuner5=30) -c/ -c -c/6 -c data one/1.d+0/, onep2/1.2d+0/, zero/0.d+0/ -c/7 - parameter (one=1.d+0, onep2=1.2d+0, zero=0.d+0) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - i = iv(1) - if (i .eq. 1) go to 30 - if (i .eq. 2) go to 40 -c -c *** check validity of iv and v input values *** -c - if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v) - if (iv(1) .eq. 12 .or. iv(1) .eq. 13) - 1 iv(vneed) = iv(vneed) + n*(n+21)/2 + 7 - call parck(2, d, iv, liv, lv, n, v) - i = iv(1) - 2 - if (i .gt. 12) go to 999 - nn1o2 = n * (n + 1) / 2 - if (lh .ge. nn1o2) go to (210,210,210,210,210,210,160,120,160, - 1 10,10,20), i - iv(1) = 66 - go to 350 -c -c *** storage allocation *** -c - 10 iv(dtol) = iv(lmat) + nn1o2 - iv(x0) = iv(dtol) + 2*n - iv(step) = iv(x0) + n - iv(stlstg) = iv(step) + n - iv(dg) = iv(stlstg) + n - iv(w) = iv(dg) + n - iv(nextv) = iv(w) + 4*n + 7 - if (iv(1) .ne. 13) go to 20 - iv(1) = 14 - go to 999 -c -c *** initialization *** -c - 20 iv(niter) = 0 - iv(nfcall) = 1 - iv(ngcall) = 1 - iv(nfgcal) = 1 - iv(mode) = -1 - iv(model) = 1 - iv(stglim) = 1 - iv(toobig) = 0 - iv(cnvcod) = 0 - iv(radinc) = 0 - v(rad0) = zero - v(stppar) = zero - if (v(dinit) .ge. zero) call vscopy(n, d, v(dinit)) - k = iv(dtol) - if (v(dtinit) .gt. zero) call vscopy(n, v(k), v(dtinit)) - k = k + n - if (v(d0init) .gt. zero) call vscopy(n, v(k), v(d0init)) - iv(1) = 1 - go to 999 -c - 30 v(f) = fx - if (iv(mode) .ge. 0) go to 210 - iv(1) = 2 - if (iv(toobig) .eq. 0) go to 999 - iv(1) = 63 - go to 350 -c -c *** make sure gradient could be computed *** -c - 40 if (iv(nfgcal) .ne. 0) go to 50 - iv(1) = 65 - go to 350 -c -c *** update the scale vector d *** -c - 50 dg1 = iv(dg) - if (iv(dtype) .le. 0) go to 70 - k = dg1 - j = 0 - do 60 i = 1, n - j = j + i - v(k) = h(j) - k = k + 1 - 60 continue - call dupdu(d, v(dg1), iv, liv, lv, n, v) -c -c *** compute scaled gradient and its norm *** -c - 70 dg1 = iv(dg) - k = dg1 - do 80 i = 1, n - v(k) = g(i) / d(i) - k = k + 1 - 80 continue - v(dgnorm) = v2norm(n, v(dg1)) -c -c *** compute scaled hessian *** -c - k = 1 - do 100 i = 1, n - t = one / d(i) - do 90 j = 1, i - h(k) = t * h(k) / d(j) - k = k + 1 - 90 continue - 100 continue -c - if (iv(cnvcod) .ne. 0) go to 340 - if (iv(mode) .eq. 0) go to 300 -c -c *** allow first step to have scaled 2-norm at most v(lmax0) *** -c - v(radius) = v(lmax0) -c - iv(mode) = 0 -c -c -c----------------------------- main loop ----------------------------- -c -c -c *** print iteration summary, check iteration limit *** -c - 110 call itsum(d, g, iv, liv, lv, n, v, x) - 120 k = iv(niter) - if (k .lt. iv(mxiter)) go to 130 - iv(1) = 10 - go to 350 -c - 130 iv(niter) = k + 1 -c -c *** initialize for start of next iteration *** -c - dg1 = iv(dg) - x01 = iv(x0) - v(f0) = v(f) - iv(irc) = 4 - iv(kagqt) = -1 -c -c *** copy x to x0 *** -c - call vcopy(n, v(x01), x) -c -c *** update radius *** -c - if (k .eq. 0) go to 150 - step1 = iv(step) - k = step1 - do 140 i = 1, n - v(k) = d(i) * v(k) - k = k + 1 - 140 continue - v(radius) = v(radfac) * v2norm(n, v(step1)) -c -c *** check stopx and function evaluation limit *** -c -C AL 4/30/95 - dummy=iv(nfcall) - 150 if (.not. stopx(dummy)) go to 170 - iv(1) = 11 - go to 180 -c -c *** come here when restarting after func. eval. limit or stopx. -c - 160 if (v(f) .ge. v(f0)) go to 170 - v(radfac) = one - k = iv(niter) - go to 130 -c - 170 if (iv(nfcall) .lt. iv(mxfcal)) go to 190 - iv(1) = 9 - 180 if (v(f) .ge. v(f0)) go to 350 -c -c *** in case of stopx or function evaluation limit with -c *** improved v(f), evaluate the gradient at x. -c - iv(cnvcod) = iv(1) - go to 290 -c -c. . . . . . . . . . . . . compute candidate step . . . . . . . . . . -c - 190 step1 = iv(step) - dg1 = iv(dg) - l = iv(lmat) - w1 = iv(w) - call gqtst(d, v(dg1), h, iv(kagqt), v(l), n, v(step1), v, v(w1)) - if (iv(irc) .eq. 6) go to 210 -c -c *** check whether evaluating f(x0 + step) looks worthwhile *** -c - if (v(dstnrm) .le. zero) go to 210 - if (iv(irc) .ne. 5) go to 200 - if (v(radfac) .le. one) go to 200 - if (v(preduc) .le. onep2 * v(fdif)) go to 210 -c -c *** compute f(x0 + step) *** -c - 200 x01 = iv(x0) - step1 = iv(step) - call vaxpy(n, x, one, v(step1), v(x01)) - iv(nfcall) = iv(nfcall) + 1 - iv(1) = 1 - iv(toobig) = 0 - go to 999 -c -c. . . . . . . . . . . . . assess candidate step . . . . . . . . . . . -c - 210 x01 = iv(x0) - v(reldx) = reldst(n, d, x, v(x01)) - call assst(iv, liv, lv, v) - step1 = iv(step) - lstgst = iv(stlstg) - if (iv(restor) .eq. 1) call vcopy(n, x, v(x01)) - if (iv(restor) .eq. 2) call vcopy(n, v(lstgst), v(step1)) - if (iv(restor) .ne. 3) go to 220 - call vcopy(n, v(step1), v(lstgst)) - call vaxpy(n, x, one, v(step1), v(x01)) - v(reldx) = reldst(n, d, x, v(x01)) -c - 220 k = iv(irc) - go to (230,260,260,260,230,240,250,250,250,250,250,250,330,300), k -c -c *** recompute step with new radius *** -c - 230 v(radius) = v(radfac) * v(dstnrm) - go to 150 -c -c *** compute step of length v(lmaxs) for singular convergence test. -c - 240 v(radius) = v(lmaxs) - go to 190 -c -c *** convergence or false convergence *** -c - 250 iv(cnvcod) = k - 4 - if (v(f) .ge. v(f0)) go to 340 - if (iv(xirc) .eq. 14) go to 340 - iv(xirc) = 14 -c -c. . . . . . . . . . . . process acceptable step . . . . . . . . . . . -c - 260 if (iv(irc) .ne. 3) go to 290 - temp1 = lstgst -c -c *** prepare for gradient tests *** -c *** set temp1 = hessian * step + g(x0) -c *** = diag(d) * (h * step + g(x0)) -c -c use x0 vector as temporary. - k = x01 - do 270 i = 1, n - v(k) = d(i) * v(step1) - k = k + 1 - step1 = step1 + 1 - 270 continue - call slvmul(n, v(temp1), h, v(x01)) - do 280 i = 1, n - v(temp1) = d(i) * v(temp1) + g(i) - temp1 = temp1 + 1 - 280 continue -c -c *** compute gradient and hessian *** -c - 290 iv(ngcall) = iv(ngcall) + 1 - iv(1) = 2 - go to 999 -c - 300 iv(1) = 2 - if (iv(irc) .ne. 3) go to 110 -c -c *** set v(radfac) by gradient tests *** -c - temp1 = iv(stlstg) - step1 = iv(step) -c -c *** set temp1 = diag(d)**-1 * (hessian*step + (g(x0)-g(x))) *** -c - k = temp1 - do 310 i = 1, n - v(k) = (v(k) - g(i)) / d(i) - k = k + 1 - 310 continue -c -c *** do gradient tests *** -c - if (v2norm(n, v(temp1)) .le. v(dgnorm) * v(tuner4)) go to 320 - if (dotprd(n, g, v(step1)) - 1 .ge. v(gtstep) * v(tuner5)) go to 110 - 320 v(radfac) = v(incfac) - go to 110 -c -c. . . . . . . . . . . . . . misc. details . . . . . . . . . . . . . . -c -c *** bad parameters to assess *** -c - 330 iv(1) = 64 - go to 350 -c -c *** print summary of final iteration and other requested items *** -c - 340 iv(1) = iv(cnvcod) - iv(cnvcod) = 0 - 350 call itsum(d, g, iv, liv, lv, n, v, x) -c - 999 return -c -c *** last card of humit follows *** - end - subroutine dupdu(d, hdiag, iv, liv, lv, n, v) -c -c *** update scale vector d for humsl *** -c -c *** parameter declarations *** -c - integer liv, lv, n - integer iv(liv) - double precision d(n), hdiag(n), v(lv) -c -c *** local variables *** -c - integer dtoli, d0i, i - double precision t, vdfac -c -c *** intrinsic functions *** -c/+ - double precision dabs, dmax1, dsqrt -c/ -c *** subscripts for iv and v *** -c - integer dfac, dtol, dtype, niter -c/6 -c data dfac/41/, dtol/59/, dtype/16/, niter/31/ -c/7 - parameter (dfac=41, dtol=59, dtype=16, niter=31) -c/ -c -c------------------------------- body -------------------------------- -c - i = iv(dtype) - if (i .eq. 1) go to 10 - if (iv(niter) .gt. 0) go to 999 -c - 10 dtoli = iv(dtol) - d0i = dtoli + n - vdfac = v(dfac) - do 20 i = 1, n - t = dmax1(dsqrt(dabs(hdiag(i))), vdfac*d(i)) - if (t .lt. v(dtoli)) t = dmax1(v(dtoli), v(d0i)) - d(i) = t - dtoli = dtoli + 1 - d0i = d0i + 1 - 20 continue -c - 999 return -c *** last card of dupdu follows *** - end - subroutine gqtst(d, dig, dihdi, ka, l, p, step, v, w) -c -c *** compute goldfeld-quandt-trotter step by more-hebden technique *** -c *** (nl2sol version 2.2), modified a la more and sorensen *** -c -c *** parameter declarations *** -c - integer ka, p -cal double precision d(p), dig(p), dihdi(1), l(1), v(21), step(p), -cal 1 w(1) - double precision d(p), dig(p), dihdi(p*(p+1)/2), l(p*(p+1)/2), - 1 v(21), step(p),w(4*p+7) -c dimension dihdi(p*(p+1)/2), l(p*(p+1)/2), w(4*p+7) -c -c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -c -c *** purpose *** -c -c given the (compactly stored) lower triangle of a scaled -c hessian (approximation) and a nonzero scaled gradient vector, -c this subroutine computes a goldfeld-quandt-trotter step of -c approximate length v(radius) by the more-hebden technique. in -c other words, step is computed to (approximately) minimize -c psi(step) = (g**t)*step + 0.5*(step**t)*h*step such that the -c 2-norm of d*step is at most (approximately) v(radius), where -c g is the gradient, h is the hessian, and d is a diagonal -c scale matrix whose diagonal is stored in the parameter d. -c (gqtst assumes dig = d**-1 * g and dihdi = d**-1 * h * d**-1.) -c -c *** parameter description *** -c -c d (in) = the scale vector, i.e. the diagonal of the scale -c matrix d mentioned above under purpose. -c dig (in) = the scaled gradient vector, d**-1 * g. if g = 0, then -c step = 0 and v(stppar) = 0 are returned. -c dihdi (in) = lower triangle of the scaled hessian (approximation), -c i.e., d**-1 * h * d**-1, stored compactly by rows., i.e., -c in the order (1,1), (2,1), (2,2), (3,1), (3,2), etc. -c ka (i/o) = the number of hebden iterations (so far) taken to deter- -c mine step. ka .lt. 0 on input means this is the first -c attempt to determine step (for the present dig and dihdi) -c -- ka is initialized to 0 in this case. output with -c ka = 0 (or v(stppar) = 0) means step = -(h**-1)*g. -c l (i/o) = workspace of length p*(p+1)/2 for cholesky factors. -c p (in) = number of parameters -- the hessian is a p x p matrix. -c step (i/o) = the step computed. -c v (i/o) contains various constants and variables described below. -c w (i/o) = workspace of length 4*p + 6. -c -c *** entries in v *** -c -c v(dgnorm) (i/o) = 2-norm of (d**-1)*g. -c v(dstnrm) (output) = 2-norm of d*step. -c v(dst0) (i/o) = 2-norm of d*(h**-1)*g (for pos. def. h only), or -c overestimate of smallest eigenvalue of (d**-1)*h*(d**-1). -c v(epslon) (in) = max. rel. error allowed for psi(step). for the -c step returned, psi(step) will exceed its optimal value -c by less than -v(epslon)*psi(step). suggested value = 0.1. -c v(gtstep) (out) = inner product between g and step. -c v(nreduc) (out) = psi(-(h**-1)*g) = psi(newton step) (for pos. def. -c h only -- v(nreduc) is set to zero otherwise). -c v(phmnfc) (in) = tol. (together with v(phmxfc)) for accepting step -c (more*s sigma). the error v(dstnrm) - v(radius) must lie -c between v(phmnfc)*v(radius) and v(phmxfc)*v(radius). -c v(phmxfc) (in) (see v(phmnfc).) -c suggested values -- v(phmnfc) = -0.25, v(phmxfc) = 0.5. -c v(preduc) (out) = psi(step) = predicted obj. func. reduction for step. -c v(radius) (in) = radius of current (scaled) trust region. -c v(rad0) (i/o) = value of v(radius) from previous call. -c v(stppar) (i/o) is normally the marquardt parameter, i.e. the alpha -c described below under algorithm notes. if h + alpha*d**2 -c (see algorithm notes) is (nearly) singular, however, -c then v(stppar) = -alpha. -c -c *** usage notes *** -c -c if it is desired to recompute step using a different value of -c v(radius), then this routine may be restarted by calling it -c with all parameters unchanged except v(radius). (this explains -c why step and w are listed as i/o). on an initial call (one with -c ka .lt. 0), step and w need not be initialized and only compo- -c nents v(epslon), v(stppar), v(phmnfc), v(phmxfc), v(radius), and -c v(rad0) of v must be initialized. -c -c *** algorithm notes *** -c -c the desired g-q-t step (ref. 2, 3, 4, 6) satisfies -c (h + alpha*d**2)*step = -g for some nonnegative alpha such that -c h + alpha*d**2 is positive semidefinite. alpha and step are -c computed by a scheme analogous to the one described in ref. 5. -c estimates of the smallest and largest eigenvalues of the hessian -c are obtained from the gerschgorin circle theorem enhanced by a -c simple form of the scaling described in ref. 7. cases in which -c h + alpha*d**2 is nearly (or exactly) singular are handled by -c the technique discussed in ref. 2. in these cases, a step of -c (exact) length v(radius) is returned for which psi(step) exceeds -c its optimal value by less than -v(epslon)*psi(step). the test -c suggested in ref. 6 for detecting the special case is performed -c once two matrix factorizations have been done -- doing so sooner -c seems to degrade the performance of optimization routines that -c call this routine. -c -c *** functions and subroutines called *** -c -c dotprd - returns inner product of two vectors. -c litvmu - applies inverse-transpose of compact lower triang. matrix. -c livmul - applies inverse of compact lower triang. matrix. -c lsqrt - finds cholesky factor (of compactly stored lower triang.). -c lsvmin - returns approx. to min. sing. value of lower triang. matrix. -c rmdcon - returns machine-dependent constants. -c v2norm - returns 2-norm of a vector. -c -c *** references *** -c -c 1. dennis, j.e., gay, d.m., and welsch, r.e. (1981), an adaptive -c nonlinear least-squares algorithm, acm trans. math. -c software, vol. 7, no. 3. -c 2. gay, d.m. (1981), computing optimal locally constrained steps, -c siam j. sci. statist. computing, vol. 2, no. 2, pp. -c 186-197. -c 3. goldfeld, s.m., quandt, r.e., and trotter, h.f. (1966), -c maximization by quadratic hill-climbing, econometrica 34, -c pp. 541-551. -c 4. hebden, m.d. (1973), an algorithm for minimization using exact -c second derivatives, report t.p. 515, theoretical physics -c div., a.e.r.e. harwell, oxon., england. -c 5. more, j.j. (1978), the levenberg-marquardt algorithm, implemen- -c tation and theory, pp.105-116 of springer lecture notes -c in mathematics no. 630, edited by g.a. watson, springer- -c verlag, berlin and new york. -c 6. more, j.j., and sorensen, d.c. (1981), computing a trust region -c step, technical report anl-81-83, argonne national lab. -c 7. varga, r.s. (1965), minimal gerschgorin sets, pacific j. math. 15, -c pp. 719-729. -c -c *** general *** -c -c coded by david m. gay. -c this subroutine was written in connection with research -c supported by the national science foundation under grants -c mcs-7600324, dcr75-10143, 76-14311dss, mcs76-11989, and -c mcs-7906671. -c -c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -c -c *** local variables *** -c - logical restrt - integer dggdmx, diag, diag0, dstsav, emax, emin, i, im1, inc, irc, - 1 j, k, kalim, kamin, k1, lk0, phipin, q, q0, uk0, x - double precision alphak, aki, akk, delta, dst, eps, gtsta, lk, - 1 oldphi, phi, phimax, phimin, psifac, rad, radsq, - 2 root, si, sk, sw, t, twopsi, t1, t2, uk, wi -c -c *** constants *** - double precision big, dgxfac, epsfac, four, half, kappa, negone, - 1 one, p001, six, three, two, zero -c -c *** intrinsic functions *** -c/+ - double precision dabs, dmax1, dmin1, dsqrt -c/ -c *** external functions and subroutines *** -c - external dotprd, litvmu, livmul, lsqrt, lsvmin, rmdcon, v2norm - double precision dotprd, lsvmin, rmdcon, v2norm -c -c *** subscripts for v *** -c - integer dgnorm, dstnrm, dst0, epslon, gtstep, stppar, nreduc, - 1 phmnfc, phmxfc, preduc, radius, rad0 -c/6 -c data dgnorm/1/, dstnrm/2/, dst0/3/, epslon/19/, gtstep/4/, -c 1 nreduc/6/, phmnfc/20/, phmxfc/21/, preduc/7/, radius/8/, -c 2 rad0/9/, stppar/5/ -c/7 - parameter (dgnorm=1, dstnrm=2, dst0=3, epslon=19, gtstep=4, - 1 nreduc=6, phmnfc=20, phmxfc=21, preduc=7, radius=8, - 2 rad0=9, stppar=5) -c/ -c -c/6 -c data epsfac/50.0d+0/, four/4.0d+0/, half/0.5d+0/, -c 1 kappa/2.0d+0/, negone/-1.0d+0/, one/1.0d+0/, p001/1.0d-3/, -c 2 six/6.0d+0/, three/3.0d+0/, two/2.0d+0/, zero/0.0d+0/ -c/7 - parameter (epsfac=50.0d+0, four=4.0d+0, half=0.5d+0, - 1 kappa=2.0d+0, negone=-1.0d+0, one=1.0d+0, p001=1.0d-3, - 2 six=6.0d+0, three=3.0d+0, two=2.0d+0, zero=0.0d+0) - save dgxfac -c/ - data big/0.d+0/, dgxfac/0.d+0/ -c -c *** body *** -c -c *** store largest abs. entry in (d**-1)*h*(d**-1) at w(dggdmx). - dggdmx = p + 1 -c *** store gerschgorin over- and underestimates of the largest -c *** and smallest eigenvalues of (d**-1)*h*(d**-1) at w(emax) -c *** and w(emin) respectively. - emax = dggdmx + 1 - emin = emax + 1 -c *** for use in recomputing step, the final values of lk, uk, dst, -c *** and the inverse derivative of more*s phi at 0 (for pos. def. -c *** h) are stored in w(lk0), w(uk0), w(dstsav), and w(phipin) -c *** respectively. - lk0 = emin + 1 - phipin = lk0 + 1 - uk0 = phipin + 1 - dstsav = uk0 + 1 -c *** store diag of (d**-1)*h*(d**-1) in w(diag),...,w(diag0+p). - diag0 = dstsav - diag = diag0 + 1 -c *** store -d*step in w(q),...,w(q0+p). - q0 = diag0 + p - q = q0 + 1 -c *** allocate storage for scratch vector x *** - x = q + p - rad = v(radius) - radsq = rad**2 -c *** phitol = max. error allowed in dst = v(dstnrm) = 2-norm of -c *** d*step. - phimax = v(phmxfc) * rad - phimin = v(phmnfc) * rad - psifac = two * v(epslon) / (three * (four * (v(phmnfc) + one) * - 1 (kappa + one) + kappa + two) * rad**2) -c *** oldphi is used to detect limits of numerical accuracy. if -c *** we recompute step and it does not change, then we accept it. - oldphi = zero - eps = v(epslon) - irc = 0 - restrt = .false. - kalim = ka + 50 -c -c *** start or restart, depending on ka *** -c - if (ka .ge. 0) go to 290 -c -c *** fresh start *** -c - k = 0 - uk = negone - ka = 0 - kalim = 50 - v(dgnorm) = v2norm(p, dig) - v(nreduc) = zero - v(dst0) = zero - kamin = 3 - if (v(dgnorm) .eq. zero) kamin = 0 -c -c *** store diag(dihdi) in w(diag0+1),...,w(diag0+p) *** -c - j = 0 - do 10 i = 1, p - j = j + i - k1 = diag0 + i - w(k1) = dihdi(j) - 10 continue -c -c *** determine w(dggdmx), the largest element of dihdi *** -c - t1 = zero - j = p * (p + 1) / 2 - do 20 i = 1, j - t = dabs(dihdi(i)) - if (t1 .lt. t) t1 = t - 20 continue - w(dggdmx) = t1 -c -c *** try alpha = 0 *** -c - 30 call lsqrt(1, p, l, dihdi, irc) - if (irc .eq. 0) go to 50 -c *** indef. h -- underestimate smallest eigenvalue, use this -c *** estimate to initialize lower bound lk on alpha. - j = irc*(irc+1)/2 - t = l(j) - l(j) = one - do 40 i = 1, irc - 40 w(i) = zero - w(irc) = one - call litvmu(irc, w, l, w) - t1 = v2norm(irc, w) - lk = -t / t1 / t1 - v(dst0) = -lk - if (restrt) go to 210 - go to 70 -c -c *** positive definite h -- compute unmodified newton step. *** - 50 lk = zero - t = lsvmin(p, l, w(q), w(q)) - if (t .ge. one) go to 60 - if (big .le. zero) big = rmdcon(6) - if (v(dgnorm) .ge. t*t*big) go to 70 - 60 call livmul(p, w(q), l, dig) - gtsta = dotprd(p, w(q), w(q)) - v(nreduc) = half * gtsta - call litvmu(p, w(q), l, w(q)) - dst = v2norm(p, w(q)) - v(dst0) = dst - phi = dst - rad - if (phi .le. phimax) go to 260 - if (restrt) go to 210 -c -c *** prepare to compute gerschgorin estimates of largest (and -c *** smallest) eigenvalues. *** -c - 70 k = 0 - do 100 i = 1, p - wi = zero - if (i .eq. 1) go to 90 - im1 = i - 1 - do 80 j = 1, im1 - k = k + 1 - t = dabs(dihdi(k)) - wi = wi + t - w(j) = w(j) + t - 80 continue - 90 w(i) = wi - k = k + 1 - 100 continue -c -c *** (under-)estimate smallest eigenvalue of (d**-1)*h*(d**-1) *** -c - k = 1 - t1 = w(diag) - w(1) - if (p .le. 1) go to 120 - do 110 i = 2, p - j = diag0 + i - t = w(j) - w(i) - if (t .ge. t1) go to 110 - t1 = t - k = i - 110 continue -c - 120 sk = w(k) - j = diag0 + k - akk = w(j) - k1 = k*(k-1)/2 + 1 - inc = 1 - t = zero - do 150 i = 1, p - if (i .eq. k) go to 130 - aki = dabs(dihdi(k1)) - si = w(i) - j = diag0 + i - t1 = half * (akk - w(j) + si - aki) - t1 = t1 + dsqrt(t1*t1 + sk*aki) - if (t .lt. t1) t = t1 - if (i .lt. k) go to 140 - 130 inc = i - 140 k1 = k1 + inc - 150 continue -c - w(emin) = akk - t - uk = v(dgnorm)/rad - w(emin) - if (v(dgnorm) .eq. zero) uk = uk + p001 + p001*uk - if (uk .le. zero) uk = p001 -c -c *** compute gerschgorin (over-)estimate of largest eigenvalue *** -c - k = 1 - t1 = w(diag) + w(1) - if (p .le. 1) go to 170 - do 160 i = 2, p - j = diag0 + i - t = w(j) + w(i) - if (t .le. t1) go to 160 - t1 = t - k = i - 160 continue -c - 170 sk = w(k) - j = diag0 + k - akk = w(j) - k1 = k*(k-1)/2 + 1 - inc = 1 - t = zero - do 200 i = 1, p - if (i .eq. k) go to 180 - aki = dabs(dihdi(k1)) - si = w(i) - j = diag0 + i - t1 = half * (w(j) + si - aki - akk) - t1 = t1 + dsqrt(t1*t1 + sk*aki) - if (t .lt. t1) t = t1 - if (i .lt. k) go to 190 - 180 inc = i - 190 k1 = k1 + inc - 200 continue -c - w(emax) = akk + t - lk = dmax1(lk, v(dgnorm)/rad - w(emax)) -c -c *** alphak = current value of alpha (see alg. notes above). we -c *** use more*s scheme for initializing it. - alphak = dabs(v(stppar)) * v(rad0)/rad -c - if (irc .ne. 0) go to 210 -c -c *** compute l0 for positive definite h *** -c - call livmul(p, w, l, w(q)) - t = v2norm(p, w) - w(phipin) = dst / t / t - lk = dmax1(lk, phi*w(phipin)) -c -c *** safeguard alphak and add alphak*i to (d**-1)*h*(d**-1) *** -c - 210 ka = ka + 1 - if (-v(dst0) .ge. alphak .or. alphak .lt. lk .or. alphak .ge. uk) - 1 alphak = uk * dmax1(p001, dsqrt(lk/uk)) - if (alphak .le. zero) alphak = half * uk - if (alphak .le. zero) alphak = uk - k = 0 - do 220 i = 1, p - k = k + i - j = diag0 + i - dihdi(k) = w(j) + alphak - 220 continue -c -c *** try computing cholesky decomposition *** -c - call lsqrt(1, p, l, dihdi, irc) - if (irc .eq. 0) go to 240 -c -c *** (d**-1)*h*(d**-1) + alphak*i is indefinite -- overestimate -c *** smallest eigenvalue for use in updating lk *** -c - j = (irc*(irc+1))/2 - t = l(j) - l(j) = one - do 230 i = 1, irc - 230 w(i) = zero - w(irc) = one - call litvmu(irc, w, l, w) - t1 = v2norm(irc, w) - lk = alphak - t/t1/t1 - v(dst0) = -lk - go to 210 -c -c *** alphak makes (d**-1)*h*(d**-1) positive definite. -c *** compute q = -d*step, check for convergence. *** -c - 240 call livmul(p, w(q), l, dig) - gtsta = dotprd(p, w(q), w(q)) - call litvmu(p, w(q), l, w(q)) - dst = v2norm(p, w(q)) - phi = dst - rad - if (phi .le. phimax .and. phi .ge. phimin) go to 270 - if (phi .eq. oldphi) go to 270 - oldphi = phi - if (phi .lt. zero) go to 330 -c -c *** unacceptable alphak -- update lk, uk, alphak *** -c - 250 if (ka .ge. kalim) go to 270 -c *** the following dmin1 is necessary because of restarts *** - if (phi .lt. zero) uk = dmin1(uk, alphak) -c *** kamin = 0 only iff the gradient vanishes *** - if (kamin .eq. 0) go to 210 - call livmul(p, w, l, w(q)) - t1 = v2norm(p, w) - alphak = alphak + (phi/t1) * (dst/t1) * (dst/rad) - lk = dmax1(lk, alphak) - go to 210 -c -c *** acceptable step on first try *** -c - 260 alphak = zero -c -c *** successful step in general. compute step = -(d**-1)*q *** -c - 270 do 280 i = 1, p - j = q0 + i - step(i) = -w(j)/d(i) - 280 continue - v(gtstep) = -gtsta - v(preduc) = half * (dabs(alphak)*dst*dst + gtsta) - go to 410 -c -c -c *** restart with new radius *** -c - 290 if (v(dst0) .le. zero .or. v(dst0) - rad .gt. phimax) go to 310 -c -c *** prepare to return newton step *** -c - restrt = .true. - ka = ka + 1 - k = 0 - do 300 i = 1, p - k = k + i - j = diag0 + i - dihdi(k) = w(j) - 300 continue - uk = negone - go to 30 -c - 310 kamin = ka + 3 - if (v(dgnorm) .eq. zero) kamin = 0 - if (ka .eq. 0) go to 50 -c - dst = w(dstsav) - alphak = dabs(v(stppar)) - phi = dst - rad - t = v(dgnorm)/rad - uk = t - w(emin) - if (v(dgnorm) .eq. zero) uk = uk + p001 + p001*uk - if (uk .le. zero) uk = p001 - if (rad .gt. v(rad0)) go to 320 -c -c *** smaller radius *** - lk = zero - if (alphak .gt. zero) lk = w(lk0) - lk = dmax1(lk, t - w(emax)) - if (v(dst0) .gt. zero) lk = dmax1(lk, (v(dst0)-rad)*w(phipin)) - go to 250 -c -c *** bigger radius *** - 320 if (alphak .gt. zero) uk = dmin1(uk, w(uk0)) - lk = dmax1(zero, -v(dst0), t - w(emax)) - if (v(dst0) .gt. zero) lk = dmax1(lk, (v(dst0)-rad)*w(phipin)) - go to 250 -c -c *** decide whether to check for special case... in practice (from -c *** the standpoint of the calling optimization code) it seems best -c *** not to check until a few iterations have failed -- hence the -c *** test on kamin below. -c - 330 delta = alphak + dmin1(zero, v(dst0)) - twopsi = alphak*dst*dst + gtsta - if (ka .ge. kamin) go to 340 -c *** if the test in ref. 2 is satisfied, fall through to handle -c *** the special case (as soon as the more-sorensen test detects -c *** it). - if (delta .ge. psifac*twopsi) go to 370 -c -c *** check for the special case of h + alpha*d**2 (nearly) -c *** singular. use one step of inverse power method with start -c *** from lsvmin to obtain approximate eigenvector corresponding -c *** to smallest eigenvalue of (d**-1)*h*(d**-1). lsvmin returns -c *** x and w with l*w = x. -c - 340 t = lsvmin(p, l, w(x), w) -c -c *** normalize w *** - do 350 i = 1, p - 350 w(i) = t*w(i) -c *** complete current inv. power iter. -- replace w by (l**-t)*w. - call litvmu(p, w, l, w) - t2 = one/v2norm(p, w) - do 360 i = 1, p - 360 w(i) = t2*w(i) - t = t2 * t -c -c *** now w is the desired approximate (unit) eigenvector and -c *** t*x = ((d**-1)*h*(d**-1) + alphak*i)*w. -c - sw = dotprd(p, w(q), w) - t1 = (rad + dst) * (rad - dst) - root = dsqrt(sw*sw + t1) - if (sw .lt. zero) root = -root - si = t1 / (sw + root) -c -c *** the actual test for the special case... -c - if ((t2*si)**2 .le. eps*(dst**2 + alphak*radsq)) go to 380 -c -c *** update upper bound on smallest eigenvalue (when not positive) -c *** (as recommended by more and sorensen) and continue... -c - if (v(dst0) .le. zero) v(dst0) = dmin1(v(dst0), t2**2 - alphak) - lk = dmax1(lk, -v(dst0)) -c -c *** check whether we can hope to detect the special case in -c *** the available arithmetic. accept step as it is if not. -c -c *** if not yet available, obtain machine dependent value dgxfac. - 370 if (dgxfac .eq. zero) dgxfac = epsfac * rmdcon(3) -c - if (delta .gt. dgxfac*w(dggdmx)) go to 250 - go to 270 -c -c *** special case detected... negate alphak to indicate special case -c - 380 alphak = -alphak - v(preduc) = half * twopsi -c -c *** accept current step if adding si*w would lead to a -c *** further relative reduction in psi of less than v(epslon)/3. -c - t1 = zero - t = si*(alphak*sw - half*si*(alphak + t*dotprd(p,w(x),w))) - if (t .lt. eps*twopsi/six) go to 390 - v(preduc) = v(preduc) + t - dst = rad - t1 = -si - 390 do 400 i = 1, p - j = q0 + i - w(j) = t1*w(i) - w(j) - step(i) = w(j) / d(i) - 400 continue - v(gtstep) = dotprd(p, dig, w(q)) -c -c *** save values for use in a possible restart *** -c - 410 v(dstnrm) = dst - v(stppar) = alphak - w(lk0) = lk - w(uk0) = uk - v(rad0) = rad - w(dstsav) = dst -c -c *** restore diagonal of dihdi *** -c - j = 0 - do 420 i = 1, p - j = j + i - k = diag0 + i - dihdi(j) = w(k) - 420 continue -c - 999 return -c -c *** last card of gqtst follows *** - end - subroutine lsqrt(n1, n, l, a, irc) -c -c *** compute rows n1 through n of the cholesky factor l of -c *** a = l*(l**t), where l and the lower triangle of a are both -c *** stored compactly by rows (and may occupy the same storage). -c *** irc = 0 means all went well. irc = j means the leading -c *** principal j x j submatrix of a is not positive definite -- -c *** and l(j*(j+1)/2) contains the (nonpos.) reduced j-th diagonal. -c -c *** parameters *** -c - integer n1, n, irc -cal double precision l(1), a(1) - double precision l(n*(n+1)/2), a(n*(n+1)/2) -c dimension l(n*(n+1)/2), a(n*(n+1)/2) -c -c *** local variables *** -c - integer i, ij, ik, im1, i0, j, jk, jm1, j0, k - double precision t, td, zero -c -c *** intrinsic functions *** -c/+ - double precision dsqrt -c/ -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c -c *** body *** -c - i0 = n1 * (n1 - 1) / 2 - do 50 i = n1, n - td = zero - if (i .eq. 1) go to 40 - j0 = 0 - im1 = i - 1 - do 30 j = 1, im1 - t = zero - if (j .eq. 1) go to 20 - jm1 = j - 1 - do 10 k = 1, jm1 - ik = i0 + k - jk = j0 + k - t = t + l(ik)*l(jk) - 10 continue - 20 ij = i0 + j - j0 = j0 + j - t = (a(ij) - t) / l(j0) - l(ij) = t - td = td + t*t - 30 continue - 40 i0 = i0 + i - t = a(i0) - td - if (t .le. zero) go to 60 - l(i0) = dsqrt(t) - 50 continue -c - irc = 0 - go to 999 -c - 60 l(i0) = t - irc = i -c - 999 return -c -c *** last card of lsqrt *** - end - double precision function lsvmin(p, l, x, y) -c -c *** estimate smallest sing. value of packed lower triang. matrix l -c -c *** parameter declarations *** -c - integer p -cal double precision l(1), x(p), y(p) - double precision l(p*(p+1)/2), x(p), y(p) -c dimension l(p*(p+1)/2) -c -c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -c -c *** purpose *** -c -c this function returns a good over-estimate of the smallest -c singular value of the packed lower triangular matrix l. -c -c *** parameter description *** -c -c p (in) = the order of l. l is a p x p lower triangular matrix. -c l (in) = array holding the elements of l in row order, i.e. -c l(1,1), l(2,1), l(2,2), l(3,1), l(3,2), l(3,3), etc. -c x (out) if lsvmin returns a positive value, then x is a normalized -c approximate left singular vector corresponding to the -c smallest singular value. this approximation may be very -c crude. if lsvmin returns zero, then some components of x -c are zero and the rest retain their input values. -c y (out) if lsvmin returns a positive value, then y = (l**-1)*x is an -c unnormalized approximate right singular vector correspond- -c ing to the smallest singular value. this approximation -c may be crude. if lsvmin returns zero, then y retains its -c input value. the caller may pass the same vector for x -c and y (nonstandard fortran usage), in which case y over- -c writes x (for nonzero lsvmin returns). -c -c *** algorithm notes *** -c -c the algorithm is based on (1), with the additional provision that -c lsvmin = 0 is returned if the smallest diagonal element of l -c (in magnitude) is not more than the unit roundoff times the -c largest. the algorithm uses a random number generator proposed -c in (4), which passes the spectral test with flying colors -- see -c (2) and (3). -c -c *** subroutines and functions called *** -c -c v2norm - function, returns the 2-norm of a vector. -c -c *** references *** -c -c (1) cline, a., moler, c., stewart, g., and wilkinson, j.h.(1977), -c an estimate for the condition number of a matrix, report -c tm-310, applied math. div., argonne national laboratory. -c -c (2) hoaglin, d.c. (1976), theoretical properties of congruential -c random-number generators -- an empirical view, -c memorandum ns-340, dept. of statistics, harvard univ. -c -c (3) knuth, d.e. (1969), the art of computer programming, vol. 2 -c (seminumerical algorithms), addison-wesley, reading, mass. -c -c (4) smith, c.s. (1971), multiplicative pseudo-random number -c generators with prime modulus, j. assoc. comput. mach. 18, -c pp. 586-593. -c -c *** history *** -c -c designed and coded by david m. gay (winter 1977/summer 1978). -c -c *** general *** -c -c this subroutine was written in connection with research -c supported by the national science foundation under grants -c mcs-7600324, dcr75-10143, 76-14311dss, and mcs76-11989. -c -c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -c -c *** local variables *** -c - integer i, ii, ix, j, ji, jj, jjj, jm1, j0, pm1 - double precision b, sminus, splus, t, xminus, xplus -c -c *** constants *** -c - double precision half, one, r9973, zero -c -c *** intrinsic functions *** -c/+ - integer mod - real float - double precision dabs -c/ -c *** external functions and subroutines *** -c - external dotprd, v2norm, vaxpy - double precision dotprd, v2norm -c -c/6 -c data half/0.5d+0/, one/1.d+0/, r9973/9973.d+0/, zero/0.d+0/ -c/7 - parameter (half=0.5d+0, one=1.d+0, r9973=9973.d+0, zero=0.d+0) -c/ -c -c *** body *** -c - ix = 2 - pm1 = p - 1 -c -c *** first check whether to return lsvmin = 0 and initialize x *** -c - ii = 0 - j0 = p*pm1/2 - jj = j0 + p - if (l(jj) .eq. zero) go to 110 - ix = mod(3432*ix, 9973) - b = half*(one + float(ix)/r9973) - xplus = b / l(jj) - x(p) = xplus - if (p .le. 1) go to 60 - do 10 i = 1, pm1 - ii = ii + i - if (l(ii) .eq. zero) go to 110 - ji = j0 + i - x(i) = xplus * l(ji) - 10 continue -c -c *** solve (l**t)*x = b, where the components of b have randomly -c *** chosen magnitudes in (.5,1) with signs chosen to make x large. -c -c do j = p-1 to 1 by -1... - do 50 jjj = 1, pm1 - j = p - jjj -c *** determine x(j) in this iteration. note for i = 1,2,...,j -c *** that x(i) holds the current partial sum for row i. - ix = mod(3432*ix, 9973) - b = half*(one + float(ix)/r9973) - xplus = (b - x(j)) - xminus = (-b - x(j)) - splus = dabs(xplus) - sminus = dabs(xminus) - jm1 = j - 1 - j0 = j*jm1/2 - jj = j0 + j - xplus = xplus/l(jj) - xminus = xminus/l(jj) - if (jm1 .eq. 0) go to 30 - do 20 i = 1, jm1 - ji = j0 + i - splus = splus + dabs(x(i) + l(ji)*xplus) - sminus = sminus + dabs(x(i) + l(ji)*xminus) - 20 continue - 30 if (sminus .gt. splus) xplus = xminus - x(j) = xplus -c *** update partial sums *** - if (jm1 .gt. 0) call vaxpy(jm1, x, xplus, l(j0+1), x) - 50 continue -c -c *** normalize x *** -c - 60 t = one/v2norm(p, x) - do 70 i = 1, p - 70 x(i) = t*x(i) -c -c *** solve l*y = x and return lsvmin = 1/twonorm(y) *** -c - do 100 j = 1, p - jm1 = j - 1 - j0 = j*jm1/2 - jj = j0 + j - t = zero - if (jm1 .gt. 0) t = dotprd(jm1, l(j0+1), y) - y(j) = (x(j) - t) / l(jj) - 100 continue -c - lsvmin = one/v2norm(p, y) - go to 999 -c - 110 lsvmin = zero - 999 return -c *** last card of lsvmin follows *** - end - subroutine slvmul(p, y, s, x) -c -c *** set y = s * x, s = p x p symmetric matrix. *** -c *** lower triangle of s stored rowwise. *** -c -c *** parameter declarations *** -c - integer p -cal double precision s(1), x(p), y(p) - double precision s(p*(p+1)/2), x(p), y(p) -c dimension s(p*(p+1)/2) -c -c *** local variables *** -c - integer i, im1, j, k - double precision xi -c -c *** no intrinsic functions *** -c -c *** external function *** -c - external dotprd - double precision dotprd -c -c----------------------------------------------------------------------- -c - j = 1 - do 10 i = 1, p - y(i) = dotprd(i, s(j), x) - j = j + i - 10 continue -c - if (p .le. 1) go to 999 - j = 1 - do 40 i = 2, p - xi = x(i) - im1 = i - 1 - j = j + 1 - do 30 k = 1, im1 - y(k) = y(k) + s(j)*xi - j = j + 1 - 30 continue - 40 continue -c - 999 return -c *** last card of slvmul follows *** - end diff --git a/source/unres/src_MD-restraints-PM/dihed_cons.F b/source/unres/src_MD-restraints-PM/dihed_cons.F deleted file mode 100644 index e45405f..0000000 --- a/source/unres/src_MD-restraints-PM/dihed_cons.F +++ /dev/null @@ -1,185 +0,0 @@ - subroutine secstrp2dihc - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.BOUNDS' - include 'COMMON.CHAIN' - include 'COMMON.TORCNSTR' - include 'COMMON.IOUNITS' - character*1 secstruc(maxres) - COMMON/SECONDARYS/secstruc - character*80 line - logical errflag - external ilen - -cdr call getenv_loc('SECPREDFIL',secpred) - lenpre=ilen(prefix) - secpred=prefix(:lenpre)//'.spred' - -#if defined(WINIFL) || defined(WINPGI) - open(isecpred,file=secpred,status='old',readonly,shared) -#elif (defined CRAY) || (defined AIX) - open(isecpred,file=secpred,status='old',action='read') -#elif (defined G77) - open(isecpred,file=secpred,status='old') -#else - open(isecpred,file=secpred,status='old',action='read') -#endif -C read secondary structure prediction from JPRED here! -! read(isecpred,'(A80)',err=100,end=100) line -! read(line,'(f10.3)',err=110) ftors - read(isecpred,'(f10.3)',err=110) ftors - - write (iout,*) 'FTORS factor =',ftors -! initialize secstruc to any - do i=1,nres - secstruc(i) ='-' - enddo - ndih_constr=0 - ndih_nconstr=0 - - call read_secstr_pred(isecpred,iout,errflag) - if (errflag) then - write(iout,*)'There is a problem with the list of secondary-', - & 'structure prediction' - goto 100 - endif -C 8/13/98 Set limits to generating the dihedral angles - do i=1,nres - phibound(1,i)=-pi - phibound(2,i)=pi - enddo - - ii=0 - do i=1,nres - if ( secstruc(i) .eq. 'H') then -C Helix restraints for this residue - ii=ii+1 - idih_constr(ii)=i - phi0(ii) = 45.0D0*deg2rad - drange(ii)= 5.0D0*deg2rad - phibound(1,i) = phi0(ii)-drange(ii) - phibound(2,i) = phi0(ii)+drange(ii) - else if (secstruc(i) .eq. 'E') then -C strand restraints for this residue - ii=ii+1 - idih_constr(ii)=i - phi0(ii) = 180.0D0*deg2rad - drange(ii)= 5.0D0*deg2rad - phibound(1,i) = phi0(ii)-drange(ii) - phibound(2,i) = phi0(ii)+drange(ii) - else -C no restraints for this residue - ndih_nconstr=ndih_nconstr+1 - idih_nconstr(ndih_nconstr)=i - endif - enddo - ndih_constr=ii - return -100 continue - write(iout,'(A30,A80)')'Error reading file SECPRED',secpred - return - 110 continue - write(iout,'(A20)')'Error reading FTORS' - return - end - - subroutine read_secstr_pred(jin,jout,errors) - - implicit real*8 (a-h,o-z) - INCLUDE 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - character*1 secstruc(maxres) - COMMON/SECONDARYS/secstruc - EXTERNAL ILEN - character*80 line,line1,ucase - logical errflag,errors,blankline - - errors=.false. - read (jin,'(a)') line - write (jout,'(2a)') '> ',line(1:78) - line1=ucase(line) -C Remember that we number full residues starting from 2, then, iseq=1 and iseq=nres -C correspond to the end-groups. ADD to the secondary structure prediction "-" for the -C end-groups in the input file "*.spred" - - iseq=1 - do while (index(line1,'$END').eq.0) -* Override commented lines. - ipos=1 - blankline=.false. - do while (.not.blankline) - line1=' ' - call mykey(line,line1,ipos,blankline,errflag) - if (errflag) write (jout,'(2a)') - & 'Error when reading sequence in line: ',line - errors=errors .or. errflag - if (.not. blankline .and. .not. errflag) then - ipos1=2 - iend=ilen(line1) - if (iseq.le.maxres) then - if (line1(1:1).eq.'-' ) then - secstruc(iseq)=line1(1:1) - else if ( ( ucase(line1(1:1)).eq.'E' ) .or. - & ( ucase(line1(1:1)).eq.'H' ) ) then - secstruc(iseq)=ucase(line1(1:1)) - else - errors=.true. - write (jout,1010) line1(1:1), iseq - goto 80 - endif - else - errors=.true. - write (jout,1000) iseq,maxres - goto 80 - endif - do while (ipos1.le.iend) - - iseq=iseq+1 - il=1 - ipos1=ipos1+1 - if (iseq.le.maxres) then - if (line1(ipos1-1:ipos1-1).eq.'-' ) then - secstruc(iseq)=line1(ipos1-1:ipos1-1) - else if((ucase(line1(ipos1-1:ipos1-1)).eq.'E').or. - & (ucase(line1(ipos1-1:ipos1-1)).eq.'H') ) then - secstruc(iseq)=ucase(line1(ipos1-1:ipos1-1)) - else - errors=.true. - write (jout,1010) line1(ipos1-1:ipos1-1), iseq - goto 80 - endif - else - errors=.true. - write (jout,1000) iseq,maxres - goto 80 - endif - enddo - iseq=iseq+1 - endif - enddo - read (jin,'(a)') line - write (jout,'(2a)') '> ',line(1:78) - line1=ucase(line) - enddo - -cd write (jout,'(10a8)') (sequence(i),i=1,iseq-1) - -cd check whether the found length of the chain is correct. - length_of_chain=iseq-1 - if (length_of_chain .ne. nres) then -! errors=.true. - write (jout,'(a,i4,a,i4,a)') - & 'Error: the number of labels specified in $SEC_STRUC_PRED (' - & ,length_of_chain,') does not match with the number of residues (' - & ,nres,').' - endif - 80 continue - - 1000 format('Error - the number of residues (',i4, - & ') has exceeded maximum (',i4,').') - 1010 format ('Error - unrecognized secondary structure label',a4, - & ' in position',i4) - return - end diff --git a/source/unres/src_MD-restraints-PM/djacob.f b/source/unres/src_MD-restraints-PM/djacob.f deleted file mode 100644 index e3f46bc..0000000 --- a/source/unres/src_MD-restraints-PM/djacob.f +++ /dev/null @@ -1,107 +0,0 @@ - SUBROUTINE DJACOB(N,NMAX,MAXJAC,E,A,C,AII) - IMPLICIT REAL*8 (A-H,O-Z) -C THE JACOBI DIAGONALIZATION PROCEDURE - COMMON INP,IOUT,IPN - DIMENSION A(NMAX,N),C(NMAX,N),AII(150),AJJ(150) - SIN45 = .70710678 - COS45 = .70710678 - S45SQ = 0.50 - C45SQ = 0.50 -C UNIT EIGENVECTOR MATRIX - DO 70 I = 1,N - DO 7 J = I,N - A(J,I)=A(I,J) - C(I,J) = 0.0 - 7 C(J,I) = 0.0 - 70 C(I,I) = 1.0 -C DETERMINATION OF SEARCH ARGUMENT, TEST - AMAX = 0.0 - DO 1 I = 1,N - DO 1 J = 1,I - TEMPA=DABS(A(I,J)) - IF (AMAX-TEMPA) 2,1,1 - 2 AMAX = TEMPA - 1 CONTINUE - TEST = AMAX*E -C SEARCH FOR LARGEST OFF DIAGONAL ELEMENT - DO 72 IJAC=1,MAXJAC - AIJMAX = 0.0 - DO 3 I = 2,N - LIM = I-1 - DO 3 J = 1,LIM - TAIJ=DABS(A(I,J)) - IF (AIJMAX-TAIJ) 4,3,3 - 4 AIJMAX = TAIJ - IPIV = I - JPIV = J - 3 CONTINUE - IF(AIJMAX-TEST)300,300,5 -C PARAMETERS FOR ROTATION - 5 TAII = A(IPIV,IPIV) - TAJJ = A(JPIV,JPIV) - TAIJ = A(IPIV,JPIV) - TMT = TAII-TAJJ - IF(DABS(TMT/TAIJ)-1.0D-12) 60,60,6 - 60 IF(TAIJ) 10,10,11 - 6 ZAMMA=TAIJ/(2.0*TMT) - 90 IF(DABS(ZAMMA)-0.38268)8,8,9 - 9 IF(ZAMMA)10,10,11 - 10 SINT = -SIN45 - GO TO 12 - 11 SINT = SIN45 - 12 COST = COS45 - SINSQ = S45SQ - COSSQ = C45SQ - GO TO 120 - 8 GAMSQ=ZAMMA*ZAMMA - SINT=2.0*ZAMMA/(1.0+GAMSQ) - COST = (1.0-GAMSQ)/(1.0+GAMSQ) - SINSQ=SINT*SINT - COSSQ=COST*COST -C ROTATION - 120 DO 13 K = 1,N - TAIK = A(IPIV,K) - TAJK = A(JPIV,K) - A(IPIV,K) = TAIK*COST+TAJK*SINT - A(JPIV,K) = TAJK*COST-TAIK*SINT - TCIK = C(IPIV,K) - TCJK = C(JPIV,K) - C(IPIV,K) = TCIK*COST+TCJK*SINT - 13 C(JPIV,K) = TCJK*COST-TCIK*SINT - A(IPIV,IPIV) = TAII*COSSQ+TAJJ*SINSQ+2.0*TAIJ*SINT*COST - A(JPIV,JPIV) = TAII*SINSQ+TAJJ*COSSQ-2.0*TAIJ*SINT*COST - A(IPIV,JPIV) = TAIJ*(COSSQ-SINSQ)-SINT*COST*TMT - A(JPIV,IPIV) = A(IPIV,JPIV) - DO 30 K = 1,N - A(K,IPIV) = A(IPIV,K) - 30 A(K,JPIV) = A(JPIV,K) - 72 CONTINUE - WRITE (IOUT,1000) AIJMAX - 1000 FORMAT (/1X,'NONCONVERGENT JACOBI. LARGEST OFF-DIAGONAL ELE', - 1 'MENT = ',1PE14.7) -C ARRANGEMENT OF EIGENVALUES IN ASCENDING ORDER - 300 DO 14 I=1,N - 14 AJJ(I)=A(I,I) - LT=N+1 - DO15 L=1,N - LT=LT-1 - AIIMIN=1.0E+30 - DO16 I=1,N - IF(AJJ(I)-AIIMIN)17,16,16 - 17 AIIMIN=AJJ(I) - IT=I - 16 CONTINUE - IN=L - AII(IN)=AIIMIN - AJJ(IT)=1.0E+30 - DO15 K=1,N - 15 A(IN,K)=C(IT,K) - DO 18 I=1,N - IF(A(I,1))19,22,22 - 19 T=-1.0 - GO TO 91 - 22 T=1.0 - 91 DO 18 J=1,N - 18 C(J,I)=T*A(I,J) - RETURN - END diff --git a/source/unres/src_MD-restraints-PM/econstr_local.F b/source/unres/src_MD-restraints-PM/econstr_local.F deleted file mode 100644 index f11acfb..0000000 --- a/source/unres/src_MD-restraints-PM/econstr_local.F +++ /dev/null @@ -1,91 +0,0 @@ - subroutine Econstr_back -c MD with umbrella_sampling using Wolyne's distance measure as a constraint - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - Uconst_back=0.0d0 - do i=1,nres - dutheta(i)=0.0d0 - dugamma(i)=0.0d0 - do j=1,3 - duscdiff(j,i)=0.0d0 - duscdiffx(j,i)=0.0d0 - enddo - enddo - do i=1,nfrag_back - ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset) -c -c Deviations from theta angles -c - utheta_i=0.0d0 - do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) - dtheta_i=theta(j)-thetaref(j) - utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i - dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1) - enddo - utheta(i)=utheta_i/(ii-1) -c -c Deviations from gamma angles -c - ugamma_i=0.0d0 - do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset) - dgamma_i=pinorm(phi(j)-phiref(j)) -c write (iout,*) j,phi(j),phi(j)-phiref(j) - ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i - dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2) -c write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3) - enddo - ugamma(i)=ugamma_i/(ii-2) -c -c Deviations from local SC geometry -c - uscdiff(i)=0.0d0 - do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 - dxx=xxtab(j)-xxref(j) - dyy=yytab(j)-yyref(j) - dzz=zztab(j)-zzref(j) - uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz - do k=1,3 - duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)* - & (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/ - & (ii-1) - duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)* - & (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/ - & (ii-1) - duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)* - & (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz) - & /(ii-1) - enddo -c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j), -c & xxref(j),yyref(j),zzref(j) - enddo - uscdiff(i)=0.5d0*uscdiff(i)/(ii-1) -c write (iout,*) i," uscdiff",uscdiff(i) -c -c Put together deviations from local geometry -c - Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+ - & wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i) -c write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i), -c & " uconst_back",uconst_back - utheta(i)=dsqrt(utheta(i)) - ugamma(i)=dsqrt(ugamma(i)) - uscdiff(i)=dsqrt(uscdiff(i)) - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/eigen.f b/source/unres/src_MD-restraints-PM/eigen.f deleted file mode 100644 index e4088ee..0000000 --- a/source/unres/src_MD-restraints-PM/eigen.f +++ /dev/null @@ -1,2351 +0,0 @@ -C 10 AUG 94 - MWS - INCREASE NUMBER OF DAF RECORDS -C 31 MAR 94 - MWS - ADD A VARIABLE TO END OF MACHSW COMMON -C 26 JUN 93 - MWS - ETRED3: ADD RETURN FOR SPECIAL CASE N=1 -C 4 JAN 92 - TLW - MAKE WRITES PARALLEL;ADD COMMON PAR -C 30 AUG 91 - MWS - JACDIA: LIMIT ITERATIONS, USE EPSLON IN TEST. -C 14 JUL 91 - MWS - JACOBI DIAGONALIZATION ALLOWS FOR LDVEC.NE.N -C 29 JAN 91 - TLW - GLDIAG: CHANGED COMMON DIAGSW TO MACHSW -C 29 OCT 90 - STE - FIX JACDIA UNDEFINED VARIABLE BUG -C 14 SEP 90 - MK - NEW JACOBI DIAGONALIZATION (KDIAG=3) -C 27 MAR 88 - MWS - ALLOW FOR VECTOR ROUTINE IN GLDIAG -C 11 AUG 87 - MWS - SANITIZE CONSTANTS IN EQLRAT -C 15 FEB 87 - STE - FIX EINVIT SUB-MATRIX LOOP LIMIT -C SCRATCH ARRAYS ARE N*8 REAL AND N INTEGER -C 8 DEC 86 - STE - USE PERF INDEX FROM ESTPI1 TO JUDGE EINVIT FAILURE -C 30 NOV 86 - STE - DELETE LIGENB, MAKE EVVRSP DEFAULT -C (GIVEIS FAILS ON CRAY FOR BENCHMC AND BENCHCI) -C 7 JUL 86 - JAB - SANITIZE FLOATING POINT CONSTANTS -C 11 OCT 85 - STE - LIGENB,TQL2: USE DROT,DSWAP; TINVTB: SCALE VECTOR -C BEFORE NORMALIZING; GENERIC FUNCTIONS -C 24 FEB 84 - STE - INITIALIZE INDEX ARRAY FOR LIGENB IN GLDIAG -C 1 DEC 83 - STE - CHANGE MACHEP FROM 2**-54 TO 2**-50 -C 28 SEP 82 - MWS - CONVERT TO IBM -C -C*MODULE EIGEN *DECK EINVIT - SUBROUTINE EINVIT(NM,N,D,E,E2,M,W,IND,Z,IERR,RV1,RV2,RV3,RV4,RV6) -C* -C* AUTHORS- -C* THIS IS A MODIFICATION OF TINVIT FROM EISPACK EDITION 3 -C* DATED AUGUST 1983. -C* TINVIT IS A TRANSLATION OF THE INVERSE ITERATION TECHNIQUE -C* IN THE ALGOL PROCEDURE TRISTURM BY PETERS AND WILKINSON. -C* HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 418-439(1971). -C* THIS VERSION IS BY S. T. ELBERT (AMES LABORATORY-USDOE) -C* -C* PURPOSE - -C* THIS ROUTINE FINDS THOSE EIGENVECTORS OF A TRIDIAGONAL -C* SYMMETRIC MATRIX CORRESPONDING TO SPECIFIED EIGENVALUES. -C* -C* METHOD - -C* INVERSE ITERATION. -C* -C* ON ENTRY - -C* NM - INTEGER -C* MUST BE SET TO THE ROW DIMENSION OF TWO-DIMENSIONAL -C* ARRAY PARAMETERS AS DECLARED IN THE CALLING ROUTINE -C* DIMENSION STATEMENT. -C* N - INTEGER -C* D - W.P. REAL (N) -C* CONTAINS THE DIAGONAL ELEMENTS OF THE INPUT MATRIX. -C* E - W.P. REAL (N) -C* CONTAINS THE SUBDIAGONAL ELEMENTS OF THE INPUT MATRIX -C* IN ITS LAST N-1 POSITIONS. E(1) IS ARBITRARY. -C* E2 - W.P. REAL (N) -C* CONTAINS THE SQUARES OF CORRESPONDING ELEMENTS OF E, -C* WITH ZEROS CORRESPONDING TO NEGLIGIBLE ELEMENTS OF E. -C* E(I) IS CONSIDERED NEGLIGIBLE IF IT IS NOT LARGER THAN -C* THE PRODUCT OF THE RELATIVE MACHINE PRECISION AND THE -C* SUM OF THE MAGNITUDES OF D(I) AND D(I-1). E2(1) MUST -C* CONTAIN 0.0 IF THE EIGENVALUES ARE IN ASCENDING ORDER, -C* OR 2.0 IF THE EIGENVALUES ARE IN DESCENDING ORDER. -C* IF TQLRAT, BISECT, TRIDIB, OR IMTQLV -C* HAS BEEN USED TO FIND THE EIGENVALUES, THEIR -C* OUTPUT E2 ARRAY IS EXACTLY WHAT IS EXPECTED HERE. -C* M - INTEGER -C* THE NUMBER OF SPECIFIED EIGENVECTORS. -C* W - W.P. REAL (M) -C* CONTAINS THE M EIGENVALUES IN ASCENDING -C* OR DESCENDING ORDER. -C* IND - INTEGER (M) -C* CONTAINS IN FIRST M POSITIONS THE SUBMATRIX INDICES -C* ASSOCIATED WITH THE CORRESPONDING EIGENVALUES IN W -- -C* 1 FOR EIGENVALUES BELONGING TO THE FIRST SUBMATRIX -C* FROM THE TOP, 2 FOR THOSE BELONGING TO THE SECOND -C* SUBMATRIX, ETC. -C* IERR - INTEGER (LOGICAL UNIT NUMBER) -C* LOGICAL UNIT FOR ERROR MESSAGES -C* -C* ON EXIT - -C* ALL INPUT ARRAYS ARE UNALTERED. -C* Z - W.P. REAL (NM,M) -C* CONTAINS THE ASSOCIATED SET OF ORTHONORMAL -C* EIGENVECTORS. ANY VECTOR WHICH WHICH FAILS TO CONVERGE -C* IS LEFT AS IS (BUT NORMALIZED) WHEN ITERATING STOPPED. -C* IERR - INTEGER -C* SET TO -C* ZERO FOR NORMAL RETURN, -C* -R IF THE EIGENVECTOR CORRESPONDING TO THE R-TH -C* EIGENVALUE FAILS TO CONVERGE IN 5 ITERATIONS. -C* (ONLY LAST FAILURE TO CONVERGE IS REPORTED) -C* -C* RV1, RV2, RV3, RV4, AND RV6 ARE TEMPORARY STORAGE ARRAYS. -C* -C* RV1 - W.P. REAL (N) -C* DIAGONAL ELEMENTS OF U FROM LU DECOMPOSITION -C* RV2 - W.P. REAL (N) -C* SUPER(1)-DIAGONAL ELEMENTS OF U FROM LU DECOMPOSITION -C* RV3 - W.P. REAL (N) -C* SUPER(2)-DIAGONAL ELEMENTS OF U FROM LU DECOMPOSITION -C* RV4 - W.P. REAL (N) -C* ELEMENTS DEFINING L IN LU DECOMPOSITION -C* RV6 - W.P. REAL (N) -C* APPROXIMATE EIGENVECTOR -C* -C* DIFFERENCES FROM EISPACK 3 - -C* EPS3 IS SCALED BY EPSCAL (ENHANCES CONVERGENCE, BUT -C* LOWERS ACCURACY)! -C* ONE MORE ITERATION (MINIMUM 2) IS PERFORMED AFTER CONVERGENCE -C* (ENHANCES ACCURACY)! -C* REPLACE LOOP WITH PYTHAG WITH SINGLE CALL TO DNRM2! -C* IF NOT CONVERGED, USE PERFORMANCE INDEX TO DECIDE ON ERROR -C* VALUE SETTING, BUT DO NOT STOP! -C* L.U. FOR ERROR MESSAGES PASSED THROUGH IERR -C* USE PARAMETER STATEMENTS AND GENERIC INTRINSIC FUNCTIONS -C* USE LEVEL 1 BLAS -C* USE IF-THEN-ELSE TO CLARIFY LOGIC -C* LOOP OVER SUBSPACES MADE INTO DO LOOP. -C* LOOP OVER INVERSE ITERATIONS MADE INTO DO LOOP -C* ZERO ONLY REQUIRED PORTIONS OF OUTPUT VECTOR -C* -C* NOTE - -C* QUESTIONS AND COMMENTS CONCERNING EISPACK SHOULD BE DIRECTED TO -C* B. S. GARBOW, APPLIED MATH. DIVISION, ARGONNE NATIONAL LAB. -C* -C - LOGICAL CONVGD,GOPARR,DSKWRK,MASWRK -C - INTEGER GROUP,I,IERR,ITS,J,JJ,M,N,NM,P,Q,R,S,SUBMAT,TAG - INTEGER IND(M) -C - DOUBLE PRECISION D(N),E(N),E2(N),W(M),Z(NM,M) - DOUBLE PRECISION RV1(N),RV2(N),RV3(N),RV4(N),RV6(N) - DOUBLE PRECISION ANORM,EPS2,EPS3,EPS4,NORM,ORDER,RHO,U,UK,V - DOUBLE PRECISION X0,X1,XU - DOUBLE PRECISION EPSCAL,GRPTOL,HUNDRD,ONE,TEN,ZERO - DOUBLE PRECISION EPSLON, ESTPI1, DASUM, DDOT, DNRM2 -C - COMMON /PAR / ME,MASTER,NPROC,IBTYP,IPTIM,GOPARR,DSKWRK,MASWRK -C - PARAMETER (ZERO = 0.0D+00, ONE = 1.0D+00, GRPTOL = 0.001D+00) - PARAMETER (EPSCAL = 0.5D+00, HUNDRD = 100.0D+00, TEN = 10.0D+00) -C - 001 FORMAT(' EIGENVECTOR ROUTINE EINVIT DID NOT CONVERGE FOR VECTOR' - * ,I5,'. NORM =',1P,E10.2,' PERFORMANCE INDEX =',E10.2/ - * ' (AN ERROR HALT WILL OCCUR IF THE PI IS GREATER THAN 100)') -C -C----------------------------------------------------------------------- -C - LUEMSG = IERR - IERR = 0 - X0 = ZERO - UK = ZERO - NORM = ZERO - EPS2 = ZERO - EPS3 = ZERO - EPS4 = ZERO - GROUP = 0 - TAG = 0 - ORDER = ONE - E2(1) - Q = 0 - DO 930 SUBMAT = 1, N - P = Q + 1 -C -C .......... ESTABLISH AND PROCESS NEXT SUBMATRIX .......... -C - DO 120 Q = P, N-1 - IF (E2(Q+1) .EQ. ZERO) GO TO 140 - 120 CONTINUE - Q = N -C -C .......... FIND VECTORS BY INVERSE ITERATION .......... -C - 140 CONTINUE - TAG = TAG + 1 - ANORM = ZERO - S = 0 -C - DO 920 R = 1, M - IF (IND(R) .NE. TAG) GO TO 920 - ITS = 1 - X1 = W(R) - IF (S .NE. 0) GO TO 510 -C -C .......... CHECK FOR ISOLATED ROOT .......... -C - XU = ONE - IF (P .EQ. Q) THEN - RV6(P) = ONE - CONVGD = .TRUE. - GO TO 860 -C - END IF - NORM = ABS(D(P)) - DO 500 I = P+1, Q - NORM = MAX( NORM, ABS(D(I)) + ABS(E(I)) ) - 500 CONTINUE -C -C .......... EPS2 IS THE CRITERION FOR GROUPING, -C EPS3 REPLACES ZERO PIVOTS AND EQUAL -C ROOTS ARE MODIFIED BY EPS3, -C EPS4 IS TAKEN VERY SMALL TO AVOID OVERFLOW ......... -C - EPS2 = GRPTOL * NORM - EPS3 = EPSCAL * EPSLON(NORM) - UK = Q - P + 1 - EPS4 = UK * EPS3 - UK = EPS4 / SQRT(UK) - S = P - GROUP = 0 - GO TO 520 -C -C .......... LOOK FOR CLOSE OR COINCIDENT ROOTS .......... -C - 510 IF (ABS(X1-X0) .GE. EPS2) THEN -C -C ROOTS ARE SEPERATE -C - GROUP = 0 - ELSE -C -C ROOTS ARE CLOSE -C - GROUP = GROUP + 1 - IF (ORDER * (X1 - X0) .LE. EPS3) X1 = X0 + ORDER * EPS3 - END IF -C -C .......... ELIMINATION WITH INTERCHANGES AND -C INITIALIZATION OF VECTOR .......... -C - 520 CONTINUE -C - U = D(P) - X1 - V = E(P+1) - RV6(P) = UK - DO 550 I = P+1, Q - RV6(I) = UK - IF (ABS(E(I)) .GT. ABS(U)) THEN -C -C EXCHANGE ROWS BEFORE ELIMINATION -C -C *** WARNING -- A DIVIDE CHECK MAY OCCUR HERE IF -C E2 ARRAY HAS NOT BEEN SPECIFIED CORRECTLY ....... -C - XU = U / E(I) - RV4(I) = XU - RV1(I-1) = E(I) - RV2(I-1) = D(I) - X1 - RV3(I-1) = E(I+1) - U = V - XU * RV2(I-1) - V = -XU * RV3(I-1) -C - ELSE -C -C STRAIGHT ELIMINATION -C - XU = E(I) / U - RV4(I) = XU - RV1(I-1) = U - RV2(I-1) = V - RV3(I-1) = ZERO - U = D(I) - X1 - XU * V - V = E(I+1) - END IF - 550 CONTINUE -C - IF (ABS(U) .LE. EPS3) U = EPS3 - RV1(Q) = U - RV2(Q) = ZERO - RV3(Q) = ZERO -C -C DO INVERSE ITERATIONS -C - CONVGD = .FALSE. - DO 800 ITS = 1, 5 - IF (ITS .EQ. 1) GO TO 600 -C -C .......... FORWARD SUBSTITUTION .......... -C - IF (NORM .EQ. ZERO) THEN - RV6(S) = EPS4 - S = S + 1 - IF (S .GT. Q) S = P - ELSE - XU = EPS4 / NORM - CALL DSCAL (Q-P+1, XU, RV6(P), 1) - END IF -C -C ... ELIMINATION OPERATIONS ON NEXT VECTOR -C - DO 590 I = P+1, Q - U = RV6(I) -C -C IF RV1(I-1) .EQ. E(I), A ROW INTERCHANGE -C WAS PERFORMED EARLIER IN THE -C TRIANGULARIZATION PROCESS .......... -C - IF (RV1(I-1) .EQ. E(I)) THEN - U = RV6(I-1) - RV6(I-1) = RV6(I) - ELSE - U = RV6(I) - END IF - RV6(I) = U - RV4(I) * RV6(I-1) - 590 CONTINUE - 600 CONTINUE -C -C .......... BACK SUBSTITUTION -C - RV6(Q) = RV6(Q) / RV1(Q) - V = U - U = RV6(Q) - NORM = ABS(U) - DO 620 I = Q-1, P, -1 - RV6(I) = (RV6(I) - U * RV2(I) - V * RV3(I)) / RV1(I) - V = U - U = RV6(I) - NORM = NORM + ABS(U) - 620 CONTINUE - IF (GROUP .EQ. 0) GO TO 700 -C -C ....... ORTHOGONALIZE WITH RESPECT TO PREVIOUS -C MEMBERS OF GROUP .......... -C - J = R - DO 680 JJ = 1, GROUP - 630 J = J - 1 - IF (IND(J) .NE. TAG) GO TO 630 - CALL DAXPY(Q-P+1, -DDOT(Q-P+1,RV6(P),1,Z(P,J),1), - * Z(P,J),1,RV6(P),1) - 680 CONTINUE - NORM = DASUM(Q-P+1, RV6(P), 1) - 700 CONTINUE -C - IF (CONVGD) GO TO 840 - IF (NORM .GE. ONE) CONVGD = .TRUE. - 800 CONTINUE -C -C .......... NORMALIZE SO THAT SUM OF SQUARES IS -C 1 AND EXPAND TO FULL ORDER .......... -C - 840 CONTINUE -C - XU = ONE / DNRM2(Q-P+1,RV6(P),1) -C - 860 CONTINUE - DO 870 I = 1, P-1 - Z(I,R) = ZERO - 870 CONTINUE - DO 890 I = P,Q - Z(I,R) = RV6(I) * XU - 890 CONTINUE - DO 900 I = Q+1, N - Z(I,R) = ZERO - 900 CONTINUE -C - IF (.NOT.CONVGD) THEN - RHO = ESTPI1(Q-P+1,X1,D(P),E(P),Z(P,R),ANORM) - IF (RHO .GE. TEN .AND. LUEMSG .GT. 0 .AND. MASWRK) - * WRITE(LUEMSG,001) R,NORM,RHO -C -C *** SET ERROR -- NON-CONVERGED EIGENVECTOR .......... -C - IF (RHO .GT. HUNDRD) IERR = -R - END IF -C - X0 = X1 - 920 CONTINUE -C - IF (Q .EQ. N) GO TO 940 - 930 CONTINUE - 940 CONTINUE - RETURN - END -C*MODULE EIGEN *DECK ELAUM - SUBROUTINE ELAU(HINV,L,D,A,E) -C - DOUBLE PRECISION A(*) - DOUBLE PRECISION D(L) - DOUBLE PRECISION E(L) - DOUBLE PRECISION F - DOUBLE PRECISION G - DOUBLE PRECISION HALF - DOUBLE PRECISION HH - DOUBLE PRECISION HINV - DOUBLE PRECISION ZERO -C - PARAMETER (ZERO = 0.0D+00, HALF = 0.5D+00) -C - JL = L - E(1) = A(1) * D(1) - JK = 2 - DO 210 J = 2, JL - F = D(J) - G = ZERO - JM1 = J - 1 -C - DO 200 K = 1, JM1 - G = G + A(JK) * D(K) - E(K) = E(K) + A(JK) * F - JK = JK + 1 - 200 CONTINUE -C - E(J) = G + A(JK) * F - JK = JK + 1 - 210 CONTINUE -C -C .......... FORM P .......... -C - F = ZERO - DO 245 J = 1, L - E(J) = E(J) * HINV - F = F + E(J) * D(J) - 245 CONTINUE -C -C .......... FORM Q .......... -C - HH = F * HALF * HINV - DO 250 J = 1, L - 250 E(J) = E(J) - HH * D(J) -C - RETURN - END -C*MODULE EIGEN *DECK EPSLON - DOUBLE PRECISION FUNCTION EPSLON (X) -C* -C* AUTHORS - -C* THIS ROUTINE WAS TAKEN FROM EISPACK EDITION 3 DATED 4/6/83 -C* THIS VERSION IS BY S. T. ELBERT, AMES LABORATORY-USDOE NOV 1986 -C* -C* PURPOSE - -C* ESTIMATE UNIT ROUNDOFF IN QUANTITIES OF SIZE X. -C* -C* ON ENTRY - -C* X - WORKING PRECISION REAL -C* VALUES TO FIND EPSLON FOR -C* -C* ON EXIT - -C* EPSLON - WORKING PRECISION REAL -C* SMALLEST POSITIVE VALUE SUCH THAT X+EPSLON .NE. ZERO -C* -C* QUALIFICATIONS - -C* THIS ROUTINE SHOULD PERFORM PROPERLY ON ALL SYSTEMS -C* SATISFYING THE FOLLOWING TWO ASSUMPTIONS, -C* 1. THE BASE USED IN REPRESENTING FLOATING POINT -C* NUMBERS IS NOT A POWER OF THREE. -C* 2. THE QUANTITY A IN STATEMENT 10 IS REPRESENTED TO -C* THE ACCURACY USED IN FLOATING POINT VARIABLES -C* THAT ARE STORED IN MEMORY. -C* THE STATEMENT NUMBER 10 AND THE GO TO 10 ARE INTENDED TO -C* FORCE OPTIMIZING COMPILERS TO GENERATE CODE SATISFYING -C* ASSUMPTION 2. -C* UNDER THESE ASSUMPTIONS, IT SHOULD BE TRUE THAT, -C* A IS NOT EXACTLY EQUAL TO FOUR-THIRDS, -C* B HAS A ZERO FOR ITS LAST BIT OR DIGIT, -C* C IS NOT EXACTLY EQUAL TO ONE, -C* EPS MEASURES THE SEPARATION OF 1.0 FROM -C* THE NEXT LARGER FLOATING POINT NUMBER. -C* THE DEVELOPERS OF EISPACK WOULD APPRECIATE BEING INFORMED -C* ABOUT ANY SYSTEMS WHERE THESE ASSUMPTIONS DO NOT HOLD. -C* -C* DIFFERENCES FROM EISPACK 3 - -C* USE IS MADE OF PARAMETER STATEMENTS AND INTRINSIC FUNCTIONS -C* --NO EXECUTEABLE CODE CHANGES-- -C* -C* NOTE - -C* QUESTIONS AND COMMENTS CONCERNING EISPACK SHOULD BE DIRECTED TO -C* B. S. GARBOW, APPLIED MATH. DIVISION, ARGONNE NATIONAL LAB. -C - DOUBLE PRECISION A,B,C,EPS,X - DOUBLE PRECISION ZERO, ONE, THREE, FOUR -C - PARAMETER (ZERO=0.0D+00, ONE=1.0D+00, THREE=3.0D+00, FOUR=4.0D+00) -C -C----------------------------------------------------------------------- -C - A = FOUR/THREE - 10 B = A - ONE - C = B + B + B - EPS = ABS(C - ONE) - IF (EPS .EQ. ZERO) GO TO 10 - EPSLON = EPS*ABS(X) - RETURN - END -C*MODULE EIGEN *DECK EQLRAT - SUBROUTINE EQLRAT(N,DIAG,E,E2IN,D,IND,IERR,E2) -C* -C* AUTHORS - -C* THIS IS A MODIFICATION OF ROUTINE EQLRAT FROM EISPACK EDITION 3 -C* DATED AUGUST 1983. -C* TQLRAT IS A TRANSLATION OF THE ALGOL PROCEDURE TQLRAT, -C* ALGORITHM 464, COMM. ACM 16, 689(1973) BY REINSCH. -C* THIS VERSION IS BY S. T. ELBERT (AMES LABORATORY-USDOE) -C* -C* PURPOSE - -C* THIS ROUTINE FINDS THE EIGENVALUES OF A SYMMETRIC -C* TRIDIAGONAL MATRIX -C* -C* METHOD - -C* RATIONAL QL -C* -C* ON ENTRY - -C* N - INTEGER -C* THE ORDER OF THE MATRIX. -C* D - W.P. REAL (N) -C* CONTAINS THE DIAGONAL ELEMENTS OF THE INPUT MATRIX. -C* E2 - W.P. REAL (N) -C* CONTAINS THE SQUARES OF THE SUBDIAGONAL ELEMENTS OF -C* THE INPUT MATRIX IN ITS LAST N-1 POSITIONS. -C* E2(1) IS ARBITRARY. -C* -C* ON EXIT - -C* D - W.P. REAL (N) -C* CONTAINS THE EIGENVALUES IN ASCENDING ORDER. IF AN -C* ERROR EXIT IS MADE, THE EIGENVALUES ARE CORRECT AND -C* ORDERED FOR INDICES 1,2,...IERR-1, BUT MAY NOT BE -C* THE SMALLEST EIGENVALUES. -C* E2 - W.P. REAL (N) -C* DESTROYED. -C* IERR - INTEGER -C* SET TO -C* ZERO FOR NORMAL RETURN, -C* J IF THE J-TH EIGENVALUE HAS NOT BEEN -C* DETERMINED AFTER 30 ITERATIONS. -C* -C* DIFFERENCES FROM EISPACK 3 - -C* G=G+B INSTEAD OF IF(G.EQ.0) G=B ; B=B/4 -C* F77 BACKWARD LOOPS INSTEAD OF F66 CONSTRUCT -C* GENERIC INTRINSIC FUNCTIONS -C* ARRARY IND ADDED FOR USE BY EINVIT -C* -C* NOTE - -C* QUESTIONS AND COMMENTS CONCERNING EISPACK SHOULD BE DIRECTED TO -C* B. S. GARBOW, APPLIED MATH. DIVISION, ARGONNE NATIONAL LAB. -C - INTEGER I,J,L,M,N,II,L1,IERR - INTEGER IND(N) -C - DOUBLE PRECISION D(N),E(N),E2(N),DIAG(N),E2IN(N) - DOUBLE PRECISION B,C,F,G,H,P,R,S,T,EPSLON - DOUBLE PRECISION SCALE,ZERO,ONE -C - PARAMETER (ZERO = 0.0D+00, SCALE= 1.0D+00/64.0D+00, ONE = 1.0D+00) -C -C----------------------------------------------------------------------- - IERR = 0 - D(1)=DIAG(1) - IND(1) = 1 - K = 0 - ITAG = 0 - IF (N .EQ. 1) GO TO 1001 -C - DO 100 I = 2, N - D(I)=DIAG(I) - 100 E2(I-1) = E2IN(I) -C - F = ZERO - T = ZERO - B = EPSLON(ONE) - C = B *B - B = B * SCALE - E2(N) = ZERO -C - DO 290 L = 1, N - H = ABS(D(L)) + ABS(E(L)) - IF (T .GE. H) GO TO 105 - T = H - B = EPSLON(T) - C = B * B - B = B * SCALE - 105 CONTINUE -C .......... LOOK FOR SMALL SQUARED SUB-DIAGONAL ELEMENT .......... - M = L - 1 - 110 M = M + 1 - IF (E2(M) .GT. C) GO TO 110 -C .......... E2(N) IS ALWAYS ZERO, SO THERE IS AN EXIT -C FROM THE LOOP .......... -C - IF (M .LE. K) GO TO 125 - IF (M .NE. N) E2IN(M+1) = ZERO - K = M - ITAG = ITAG + 1 - 125 CONTINUE - IF (M .EQ. L) GO TO 210 -C -C ITERATE -C - DO 205 J = 1, 30 -C .......... FORM SHIFT .......... - L1 = L + 1 - S = SQRT(E2(L)) - G = D(L) - P = (D(L1) - G) / (2.0D+00 * S) - R = SQRT(P*P+1.0D+00) - D(L) = S / (P + SIGN(R,P)) - H = G - D(L) -C - DO 140 I = L1, N - 140 D(I) = D(I) - H -C - F = F + H -C .......... RATIONAL QL TRANSFORMATION .......... - G = D(M) + B - H = G - S = ZERO - DO 200 I = M-1,L,-1 - P = G * H - R = P + E2(I) - E2(I+1) = S * R - S = E2(I) / R - D(I+1) = H + S * (H + D(I)) - G = D(I) - E2(I) / G + B - H = G * P / R - 200 CONTINUE -C - E2(L) = S * G - D(L) = H -C .......... GUARD AGAINST UNDERFLOW IN CONVERGENCE TEST - IF (H .EQ. ZERO) GO TO 210 - IF (ABS(E2(L)) .LE. ABS(C/H)) GO TO 210 - E2(L) = H * E2(L) - IF (E2(L) .EQ. ZERO) GO TO 210 - 205 CONTINUE -C .......... SET ERROR -- NO CONVERGENCE TO AN -C EIGENVALUE AFTER 30 ITERATIONS .......... - IERR = L - GO TO 1001 -C -C CONVERGED -C - 210 P = D(L) + F -C .......... ORDER EIGENVALUES .......... - I = 1 - IF (L .EQ. 1) GO TO 250 - IF (P .LT. D(1)) GO TO 230 - I = L -C .......... LOOP TO FIND ORDERED POSITION - 220 I = I - 1 - IF (P .LT. D(I)) GO TO 220 -C - I = I + 1 - IF (I .EQ. L) GO TO 250 - 230 CONTINUE - DO 240 II = L, I+1, -1 - D(II) = D(II-1) - IND(II) = IND(II-1) - 240 CONTINUE -C - 250 CONTINUE - D(I) = P - IND(I) = ITAG - 290 CONTINUE -C - 1001 RETURN - END -C*MODULE EIGEN *DECK ESTPI1 - DOUBLE PRECISION FUNCTION ESTPI1 (N,EVAL,D,E,X,ANORM) -C* -C* AUTHOR - -C* STEPHEN T. ELBERT (AMES LABORATORY-USDOE) DATE: 5 DEC 1986 -C* -C* PURPOSE - -C* EVALUATE SYMMETRIC TRIDIAGONAL MATRIX PERFORMANCE INDEX -C* * * * * * -C* FOR 1 EIGENVECTOR -C* * -C* -C* METHOD - -C* THIS ROUTINE FORMS THE 1-NORM OF THE RESIDUAL MATRIX A*X-X*EVAL -C* WHERE A IS A SYMMETRIC TRIDIAGONAL MATRIX STORED -C* IN THE DIAGONAL (D) AND SUB-DIAGONAL (E) VECTORS, EVAL IS THE -C* EIGENVALUE OF AN EIGENVECTOR OF A, NAMELY X. -C* THIS NORM IS SCALED BY MACHINE ACCURACY FOR THE PROBLEM SIZE. -C* ALL NORMS APPEARING IN THE COMMENTS BELOW ARE 1-NORMS. -C* -C* ON ENTRY - -C* N - INTEGER -C* THE ORDER OF THE MATRIX A. -C* EVAL - W.P. REAL -C* THE EIGENVALUE CORRESPONDING TO VECTOR X. -C* D - W.P. REAL (N) -C* THE DIAGONAL VECTOR OF A. -C* E - W.P. REAL (N) -C* THE SUB-DIAGONAL VECTOR OF A. -C* X - W.P. REAL (N) -C* AN EIGENVECTOR OF A. -C* ANORM - W.P. REAL -C* THE NORM OF A IF IT HAS BEEN PREVIOUSLY COMPUTED. -C* -C* ON EXIT - -C* ANORM - W.P. REAL -C* THE NORM OF A, COMPUTED IF INITIALLY ZERO. -C* ESTPI1 - W.P. REAL -C* !!A*X-X*EVAL!! / (EPSLON(10*N)*!!A!!*!!X!!); -C* WHERE EPSLON(X) IS THE SMALLEST NUMBER SUCH THAT -C* X + EPSLON(X) .NE. X -C* -C* ESTPI1 .LT. 1 == SATISFACTORY PERFORMANCE -C* .GE. 1 AND .LE. 100 == MARGINAL PERFORMANCE -C* .GT. 100 == POOR PERFORMANCE -C* (SEE LECT. NOTES IN COMP. SCI. VOL.6 PP 124-125) -C - DOUBLE PRECISION ANORM,EVAL,RNORM,SIZE,XNORM - DOUBLE PRECISION D(N), E(N), X(N) - DOUBLE PRECISION EPSLON, ONE, ZERO -C - PARAMETER (ZERO = 0.0D+00, ONE = 1.0D+00) -C -C----------------------------------------------------------------------- -C - ESTPI1 = ZERO - IF( N .LE. 1 ) RETURN - SIZE = 10 * N - IF (ANORM .EQ. ZERO) THEN -C -C COMPUTE NORM OF A -C - ANORM = MAX( ABS(D(1)) + ABS(E(2)) - * ,ABS(D(N)) + ABS(E(N))) - DO 110 I = 2, N-1 - ANORM = MAX( ANORM, ABS(E(I))+ABS(D(I))+ABS(E(I+1))) - 110 CONTINUE - IF(ANORM .EQ. ZERO) ANORM = ONE - END IF -C -C COMPUTE NORMS OF RESIDUAL AND EIGENVECTOR -C - XNORM = ABS(X(1)) + ABS(X(N)) - RNORM = ABS( (D(1)-EVAL)*X(1) + E(2)*X(2)) - * +ABS( (D(N)-EVAL)*X(N) + E(N)*X(N-1)) - DO 120 I = 2, N-1 - XNORM = XNORM + ABS(X(I)) - RNORM = RNORM + ABS(E(I)*X(I-1) + (D(I)-EVAL)*X(I) - * + E(I+1)*X(I+1)) - 120 CONTINUE -C - ESTPI1 = RNORM / (EPSLON(SIZE)*ANORM*XNORM) - RETURN - END -C*MODULE EIGEN *DECK ETRBK3 - SUBROUTINE ETRBK3(NM,N,NV,A,M,Z) -C* -C* AUTHORS- -C* THIS IS A MODIFICATION OF ROUTINE TRBAK3 FROM EISPACK EDITION 3 -C* DATED AUGUST 1983. -C* EISPACK TRBAK3 IS A TRANSLATION OF THE ALGOL PROCEDURE TRBAK3, -C* NUM. MATH. 11, 181-195(1968) BY MARTIN, REINSCH, AND WILKINSON. -C* HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 212-226(1971). -C* THIS VERSION IS BY S. T. ELBERT (AMES LABORATORY-USDOE) -C* -C* PURPOSE - -C* THIS ROUTINE FORMS THE EIGENVECTORS OF A REAL SYMMETRIC -C* MATRIX BY BACK TRANSFORMING THOSE OF THE CORRESPONDING -C* SYMMETRIC TRIDIAGONAL MATRIX DETERMINED BY ETRED3. -C* -C* METHOD - -C* THE CALCULATION IS CARRIED OUT BY FORMING THE MATRIX PRODUCT -C* Q*Z -C* WHERE Q IS A PRODUCT OF THE ORTHOGONAL SYMMETRIC MATRICES -C* Q = PROD(I)[1 - U(I)*.TRANSPOSE.U(I)*H(I)] -C* U IS THE AUGMENTED SUB-DIAGONAL ROWS OF A AND -C* Z IS THE SET OF EIGENVECTORS OF THE TRIDIAGONAL -C* MATRIX F WHICH WAS FORMED FROM THE ORIGINAL SYMMETRIC -C* MATRIX C BY THE SIMILARITY TRANSFORMATION -C* F = Q(TRANSPOSE) C Q -C* NOTE THAT ETRBK3 PRESERVES VECTOR EUCLIDEAN NORMS. -C* -C* -C* COMPLEXITY - -C* M*N**2 -C* -C* ON ENTRY- -C* NM - INTEGER -C* MUST BE SET TO THE ROW DIMENSION OF TWO-DIMENSIONAL -C* ARRAY PARAMETERS AS DECLARED IN THE CALLING ROUTINE -C* DIMENSION STATEMENT. -C* N - INTEGER -C* THE ORDER OF THE MATRIX A. -C* NV - INTEGER -C* MUST BE SET TO THE DIMENSION OF THE ARRAY A AS -C* DECLARED IN THE CALLING ROUTINE DIMENSION STATEMENT. -C* A - W.P. REAL (NV) -C* CONTAINS INFORMATION ABOUT THE ORTHOGONAL -C* TRANSFORMATIONS USED IN THE REDUCTION BY ETRED3 IN -C* ITS FIRST NV = N*(N+1)/2 POSITIONS. -C* M - INTEGER -C* THE NUMBER OF EIGENVECTORS TO BE BACK TRANSFORMED. -C* Z - W.P REAL (NM,M) -C* CONTAINS THE EIGENVECTORS TO BE BACK TRANSFORMED -C* IN ITS FIRST M COLUMNS. -C* -C* ON EXIT- -C* Z - W.P. REAL (NM,M) -C* CONTAINS THE TRANSFORMED EIGENVECTORS -C* IN ITS FIRST M COLUMNS. -C* -C* DIFFERENCES WITH EISPACK 3 - -C* THE TWO INNER LOOPS ARE REPLACED BY DDOT AND DAXPY. -C* MULTIPLICATION USED INSTEAD OF DIVISION TO FIND S. -C* OUTER LOOP RANGE CHANGED FROM 2,N TO 3,N. -C* ADDRESS POINTERS FOR A SIMPLIFIED. -C* -C* NOTE - -C* QUESTIONS AND COMMENTS CONCERNING EISPACK SHOULD BE DIRECTED TO -C* B. S. GARBOW, APPLIED MATH. DIVISION, ARGONNE NATIONAL LAB. -C - INTEGER I,II,IM1,IZ,J,M,N,NM,NV -C - DOUBLE PRECISION A(NV),Z(NM,M) - DOUBLE PRECISION H,S,DDOT,ZERO -C - PARAMETER (ZERO = 0.0D+00) -C -C----------------------------------------------------------------------- -C - IF (M .EQ. 0) RETURN - IF (N .LE. 2) RETURN -C - II=3 - DO 140 I = 3, N - IZ=II+1 - II=II+I - H = A(II) - IF (H .EQ. ZERO) GO TO 140 - IM1 = I - 1 - DO 130 J = 1, M - S = -( DDOT(IM1,A(IZ),1,Z(1,J),1) * H) * H - CALL DAXPY(IM1,S,A(IZ),1,Z(1,J),1) - 130 CONTINUE - 140 CONTINUE - RETURN - END -C*MODULE EIGEN *DECK ETRED3 - SUBROUTINE ETRED3(N,NV,A,D,E,E2) -C* -C* AUTHORS - -C* THIS IS A MODIFICATION OF ROUTINE TRED3 FROM EISPACK EDITION 3 -C* DATED AUGUST 1983. -C* EISPACK TRED3 IS A TRANSLATION OF THE ALGOL PROCEDURE TRED3, -C* NUM. MATH. 11, 181-195(1968) BY MARTIN, REINSCH, AND WILKINSON. -C* HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 212-226(1971). -C* THIS VERSION IS BY S. T. ELBERT, AMES LABORATORY-USDOE JUN 1986 -C* -C* PURPOSE - -C* THIS ROUTINE REDUCES A REAL SYMMETRIC (PACKED) MATRIX, STORED -C* AS A ONE-DIMENSIONAL ARRAY, TO A SYMMETRIC TRIDIAGONAL MATRIX -C* USING ORTHOGONAL SIMILARITY TRANSFORMATIONS, PRESERVING THE -C* INFORMATION ABOUT THE TRANSFORMATIONS IN A. -C* -C* METHOD - -C* THE TRIDIAGONAL REDUCTION IS PERFORMED IN THE FOLLOWING WAY. -C* STARTING WITH J=N, THE ELEMENTS IN THE J-TH ROW TO THE -C* LEFT OF THE DIAGONAL ARE FIRST SCALED, TO AVOID POSSIBLE -C* UNDERFLOW IN THE TRANSFORMATION THAT MIGHT RESULT IN SEVERE -C* DEPARTURE FROM ORTHOGONALITY. THE SUM OF SQUARES SIGMA OF -C* THESE SCALED ELEMENTS IS NEXT FORMED. THEN, A VECTOR U AND -C* A SCALAR -C* H = U(TRANSPOSE) * U / 2 -C* DEFINE A REFLECTION OPERATOR -C* P = I - U * U(TRANSPOSE) / H -C* WHICH IS ORTHOGONAL AND SYMMETRIC AND FOR WHICH THE -C* SIMILIARITY TRANSFORMATION PAP ELIMINATES THE ELEMENTS IN -C* THE J-TH ROW OF A TO THE LEFT OF THE SUBDIAGONAL AND THE -C* SYMMETRICAL ELEMENTS IN THE J-TH COLUMN. -C* -C* THE NON-ZERO COMPONENTS OF U ARE THE ELEMENTS OF THE J-TH -C* ROW TO THE LEFT OF THE DIAGONAL WITH THE LAST OF THEM -C* AUGMENTED BY THE SQUARE ROOT OF SIGMA PREFIXED BY THE SIGN -C* OF THE SUBDIAGONAL ELEMENT. BY STORING THE TRANSFORMED SUB- -C* DIAGONAL ELEMENT IN E(J) AND NOT OVERWRITING THE ROW -C* ELEMENTS ELIMINATED IN THE TRANSFORMATION, FULL INFORMATION -C* ABOUT P IS SAVE FOR LATER USE IN ETRBK3. -C* -C* THE TRANSFORMATION SETS E2(J) EQUAL TO SIGMA AND E(J) -C* EQUAL TO THE SQUARE ROOT OF SIGMA PREFIXED BY THE SIGN -C* OF THE REPLACED SUBDIAGONAL ELEMENT. -C* -C* THE ABOVE STEPS ARE REPEATED ON FURTHER ROWS OF THE -C* TRANSFORMED A IN REVERSE ORDER UNTIL A IS REDUCED TO TRI- -C* DIAGONAL FORM, THAT IS, REPEATED FOR J = N-1,N-2,...,3. -C* -C* COMPLEXITY - -C* 2/3 N**3 -C* -C* ON ENTRY- -C* N - INTEGER -C* THE ORDER OF THE MATRIX. -C* NV - INTEGER -C* MUST BE SET TO THE DIMENSION OF THE ARRAY PARAMETER A -C* AS DECLARED IN THE CALLING ROUTINE DIMENSION STATEMENT -C* A - W.P. REAL (NV) -C* CONTAINS THE LOWER TRIANGLE OF THE REAL SYMMETRIC -C* INPUT MATRIX, STORED ROW-WISE AS A ONE-DIMENSIONAL -C* ARRAY, IN ITS FIRST N*(N+1)/2 POSITIONS. -C* -C* ON EXIT- -C* A - W.P. REAL (NV) -C* CONTAINS INFORMATION ABOUT THE ORTHOGONAL -C* TRANSFORMATIONS USED IN THE REDUCTION. -C* D - W.P. REAL (N) -C* CONTAINS THE DIAGONAL ELEMENTS OF THE TRIDIAGONAL -C* MATRIX. -C* E - W.P. REAL (N) -C* CONTAINS THE SUBDIAGONAL ELEMENTS OF THE TRIDIAGONAL -C* MATRIX IN ITS LAST N-1 POSITIONS. E(1) IS SET TO ZERO -C* E2 - W.P. REAL (N) -C* CONTAINS THE SQUARES OF THE CORRESPONDING ELEMENTS OF -C* E. MAY COINCIDE WITH E IF THE SQUARES ARE NOT NEEDED. -C* -C* DIFFERENCES FROM EISPACK 3 - -C* OUTER LOOP CHANGED FROM II=1,N TO I=N,3,-1 -C* PARAMETER STATEMENT AND GENERIC INTRINSIC FUNCTIONS USED -C* SCALE.NE.0 TEST NOW SPOTS TRI-DIAGONAL FORM -C* VALUES LESS THAN EPSLON CLEARED TO ZERO -C* USE BLAS(1) -C* U NOT COPIED TO D, LEFT IN A -C* E2 COMPUTED FROM E -C* INNER LOOPS SPLIT INTO ROUTINES ELAU AND FREDA -C* INVERSE OF H STORED INSTEAD OF H -C* -C* NOTE - -C* QUESTIONS AND COMMENTS CONCERNING EISPACK SHOULD BE DIRECTED TO -C* B. S. GARBOW, APPLIED MATH. DIVISION, ARGONNE NATIONAL LAB. -C - INTEGER I,IIA,IZ0,L,N,NV -C - DOUBLE PRECISION A(NV),D(N),E(N),E2(N) - DOUBLE PRECISION AIIMAX,F,G,H,HROOT,SCALE,SCALEI - DOUBLE PRECISION DASUM, DNRM2 - DOUBLE PRECISION ONE, ZERO -C - PARAMETER (ZERO = 0.0D+00, ONE = 1.0D+00) -C -C----------------------------------------------------------------------- -C - IF (N .LE. 2) GO TO 310 - IZ0 = (N*N+N)/2 - AIIMAX = ABS(A(IZ0)) - DO 300 I = N, 3, -1 - L = I - 1 - IIA = IZ0 - IZ0 = IZ0 - I - AIIMAX = MAX(AIIMAX, ABS(A(IIA))) - SCALE = DASUM (L, A(IZ0+1), 1) - IF(SCALE .EQ. ABS(A(IIA-1)) .OR. AIIMAX+SCALE .EQ. AIIMAX) THEN -C -C THIS ROW IS ALREADY IN TRI-DIAGONAL FORM -C - D(I) = A(IIA) - IF (AIIMAX+D(I) .EQ. AIIMAX) D(I) = ZERO - E(I) = A(IIA-1) - IF (AIIMAX+E(I) .EQ. AIIMAX) E(I) = ZERO - E2(I) = E(I)*E(I) - A(IIA) = ZERO - GO TO 300 -C - END IF -C - SCALEI = ONE / SCALE - CALL DSCAL(L,SCALEI,A(IZ0+1),1) - HROOT = DNRM2(L,A(IZ0+1),1) -C - F = A(IZ0+L) - G = -SIGN(HROOT,F) - E(I) = SCALE * G - E2(I) = E(I)*E(I) - H = HROOT*HROOT - F * G - A(IZ0+L) = F - G - D(I) = A(IIA) - A(IIA) = ONE / SQRT(H) -C .......... FORM P THEN Q IN E(1:L) .......... - CALL ELAU(ONE/H,L,A(IZ0+1),A,E) -C .......... FORM REDUCED A .......... - CALL FREDA(L,A(IZ0+1),A,E) -C - 300 CONTINUE - 310 CONTINUE - E(1) = ZERO - E2(1)= ZERO - D(1) = A(1) - IF(N.EQ.1) RETURN -C - E(2) = A(2) - E2(2)= A(2)*A(2) - D(2) = A(3) - RETURN - END -C*MODULE EIGEN *DECK EVVRSP - SUBROUTINE EVVRSP(MSGFL,N,NVECT,LENA,NV,A,B,IND,ROOT, - * VECT,IORDER,IERR) -C* -C* AUTHOR: S. T. ELBERT, AMES LABORATORY-USDOE, JUNE 1985 -C* -C* PURPOSE - -C* FINDS (ALL) EIGENVALUES AND (SOME OR ALL) EIGENVECTORS -C* * * * -C* OF A REAL SYMMETRIC PACKED MATRIX. -C* * * * -C* -C* METHOD - -C* THE METHOD AS PRESENTED IN THIS ROUTINE CONSISTS OF FOUR STEPS: -C* FIRST, THE INPUT MATRIX IS REDUCED TO TRIDIAGONAL FORM BY THE -C* HOUSEHOLDER TECHNIQUE (ORTHOGONAL SIMILARITY TRANSFORMATIONS). -C* SECOND, THE ROOTS ARE LOCATED USING THE RATIONAL QL METHOD. -C* THIRD, THE VECTORS OF THE TRIDIAGONAL FORM ARE EVALUATED BY THE -C* INVERSE ITERATION TECHNIQUE. VECTORS FOR DEGENERATE OR NEAR- -C* DEGENERATE ROOTS ARE FORCED TO BE ORTHOGONAL. -C* FOURTH, THE TRIDIAGONAL VECTORS ARE ROTATED TO VECTORS OF THE -C* ORIGINAL ARRAY. -C* -C* THESE ROUTINES ARE MODIFICATIONS OF THE EISPACK 3 -C* ROUTINES TRED3, TQLRAT, TINVIT AND TRBAK3 -C* -C* FOR FURTHER DETAILS, SEE EISPACK USERS GUIDE, B. T. SMITH -C* ET AL, SPRINGER-VERLAG, LECTURE NOTES IN COMPUTER SCIENCE, -C* VOL. 6, 2-ND EDITION, 1976. ANOTHER GOOD REFERENCE IS -C* THE SYMMETRIC EIGENVALUE PROBLEM BY B. N. PARLETT -C* PUBLISHED BY PRENTICE-HALL, INC., ENGLEWOOD CLIFFS, N.J. (1980) -C* -C* ON ENTRY - -C* MSGFL - INTEGER (LOGICAL UNIT NO.) -C* FILE WHERE ERROR MESSAGES WILL BE PRINTED. -C* IF MSGFL IS 0, ERROR MESSAGES WILL BE PRINTED ON LU 6. -C* IF MSGFL IS NEGATIVE, NO ERROR MESSAGES PRINTED. -C* N - INTEGER -C* ORDER OF MATRIX A. -C* NVECT - INTEGER -C* NUMBER OF VECTORS DESIRED. 0 .LE. NVECT .LE. N. -C* LENA - INTEGER -C* DIMENSION OF A IN CALLING ROUTINE. MUST NOT BE LESS -C* THAN (N*N+N)/2. -C* NV - INTEGER -C* ROW DIMENSION OF VECT IN CALLING ROUTINE. N .LE. NV. -C* A - WORKING PRECISION REAL (LENA) -C* INPUT MATRIX, ROWS OF THE LOWER TRIANGLE PACKED INTO -C* LINEAR ARRAY OF DIMENSION N*(N+1)/2. THE PACKED ORDER -C* IS A(1,1), A(2,1), A(2,2), A(3,1), A(3,2), ... -C* B - WORKING PRECISION REAL (N,8) -C* SCRATCH ARRAY, 8*N ELEMENTS -C* IND - INTEGER (N) -C* SCRATCH ARRAY OF LENGTH N. -C* IORDER - INTEGER -C* ROOT ORDERING FLAG. -C* = 0, ROOTS WILL BE PUT IN ASCENDING ORDER. -C* = 2, ROOTS WILL BE PUT IN DESCENDING ORDER. -C* -C* ON EXIT - -C* A - DESTORYED. NOW HOLDS REFLECTION OPERATORS. -C* ROOT - WORKING PRECISION REAL (N) -C* ALL EIGENVALUES IN ASCENDING OR DESCENDING ORDER. -C* IF IORDER = 0, ROOT(1) .LE. ... .LE. ROOT(N) -C* IF IORDER = 2, ROOT(1) .GE. ... .GE. ROOT(N) -C* VECT - WORKING PRECISION REAL (NV,NVECT) -C* EIGENVECTORS FOR ROOT(1), ..., ROOT(NVECT). -C* IERR - INTEGER -C* = 0 IF NO ERROR DETECTED, -C* = K IF ITERATION FOR K-TH EIGENVALUE FAILED, -C* = -K IF ITERATION FOR K-TH EIGENVECTOR FAILED. -C* (FAILURES SHOULD BE VERY RARE. CONTACT C. MOLER.) -C* -C - LOGICAL GOPARR,DSKWRK,MASWRK -C - DOUBLE PRECISION A(LENA) - DOUBLE PRECISION B(N,8) - DOUBLE PRECISION ROOT(N) - DOUBLE PRECISION T - DOUBLE PRECISION VECT(NV,*) -C - INTEGER IND(N) -C - COMMON /PAR / ME,MASTER,NPROC,IBTYP,IPTIM,GOPARR,DSKWRK,MASWRK -C - 900 FORMAT(26H0*** EVVRSP PARAMETERS ***/ - + 14H *** N = ,I8,4H ***/ - + 14H *** NVECT = ,I8,4H ***/ - + 14H *** LENA = ,I8,4H ***/ - + 14H *** NV = ,I8,4H ***/ - + 14H *** IORDER = ,I8,4H ***/ - + 14H *** IERR = ,I8,4H ***) - 901 FORMAT(37H VALUE OF LENA IS LESS THAN (N*N+N)/2) - 902 FORMAT(39H EQLRAT HAS FAILED TO CONVERGE FOR ROOT,I5) - 903 FORMAT(18H NV IS LESS THAN N) - 904 FORMAT(41H EINVIT HAS FAILED TO CONVERGE FOR VECTOR,I5) - 905 FORMAT(51H VALUE OF IORDER MUST BE 0 (SMALLEST ROOT FIRST) OR - * ,23H 2 (LARGEST ROOT FIRST)) - 906 FORMAT(' VALUE OF N IS LESS THAN OR EQUAL ZERO') -C -C----------------------------------------------------------------------- -C - LMSGFL=MSGFL - IF (MSGFL .EQ. 0) LMSGFL=6 - IERR = N - 1 - IF (N .LE. 0) GO TO 800 - IERR = N + 1 - IF ( (N*N+N)/2 .GT. LENA) GO TO 810 -C -C REDUCE REAL SYMMETRIC MATRIX A TO TRIDIAGONAL FORM -C - CALL ETRED3(N,LENA,A,B(1,1),B(1,2),B(1,3)) -C -C FIND ALL EIGENVALUES OF TRIDIAGONAL MATRIX -C - CALL EQLRAT(N,B(1,1),B(1,2),B(1,3),ROOT,IND,IERR,B(1,4)) - IF (IERR .NE. 0) GO TO 820 -C -C CHECK THE DESIRED ORDER OF THE EIGENVALUES -C - B(1,3) = IORDER - IF (IORDER .EQ. 0) GO TO 300 - IF (IORDER .NE. 2) GO TO 850 -C -C ORDER ROOTS IN DESCENDING ORDER (LARGEST FIRST)... -C TURN ROOT AND IND ARRAYS END FOR END -C - DO 210 I = 1, N/2 - J = N+1-I - T = ROOT(I) - ROOT(I) = ROOT(J) - ROOT(J) = T - L = IND(I) - IND(I) = IND(J) - IND(J) = L - 210 CONTINUE -C -C FIND I AND J MARKING THE START AND END OF A SEQUENCE -C OF DEGENERATE ROOTS -C - I=0 - 220 CONTINUE - I = I+1 - IF (I .GT. N) GO TO 300 - DO 230 J=I,N - IF (ROOT(J) .NE. ROOT(I)) GO TO 240 - 230 CONTINUE - J = N+1 - 240 CONTINUE - J = J-1 - IF (J .EQ. I) GO TO 220 -C -C TURN AROUND IND BETWEEN I AND J -C - JSV = J - KLIM = (J-I+1)/2 - DO 250 K=1,KLIM - L = IND(J) - IND(J) = IND(I) - IND(I) = L - I = I+1 - J = J-1 - 250 CONTINUE - I = JSV - GO TO 220 -C - 300 CONTINUE -C - IF (NVECT .LE. 0) RETURN - IF (NV .LT. N) GO TO 830 -C -C FIND EIGENVECTORS OF TRI-DIAGONAL MATRIX VIA INVERSE ITERATION -C - IERR = LMSGFL - CALL EINVIT(NV,N,B(1,1),B(1,2),B(1,3),NVECT,ROOT,IND, - + VECT,IERR,B(1,4),B(1,5),B(1,6),B(1,7),B(1,8)) - IF (IERR .NE. 0) GO TO 840 -C -C FIND EIGENVECTORS OF SYMMETRIC MATRIX VIA BACK TRANSFORMATION -C - 400 CONTINUE - CALL ETRBK3(NV,N,LENA,A,NVECT,VECT) - RETURN -C -C ERROR MESSAGE SECTION -C - 800 IF (LMSGFL .LT. 0) RETURN - IF (MASWRK) WRITE(LMSGFL,906) - GO TO 890 -C - 810 IF (LMSGFL .LT. 0) RETURN - IF (MASWRK) WRITE(LMSGFL,901) - GO TO 890 -C - 820 IF (LMSGFL .LT. 0) RETURN - IF (MASWRK) WRITE(LMSGFL,902) IERR - GO TO 890 -C - 830 IF (LMSGFL .LT. 0) RETURN - IF (MASWRK) WRITE(LMSGFL,903) - GO TO 890 -C - 840 CONTINUE - IF ((LMSGFL .GT. 0).AND.MASWRK) WRITE(LMSGFL,904) -IERR - GO TO 400 -C - 850 IERR=-1 - IF (LMSGFL .LT. 0) RETURN - IF (MASWRK) WRITE(LMSGFL,905) - GO TO 890 -C - 890 CONTINUE - IF (MASWRK) WRITE(LMSGFL,900) N,NVECT,LENA,NV,IORDER,IERR - RETURN - END -C*MODULE EIGEN *DECK FREDA - SUBROUTINE FREDA(L,D,A,E) -C - DOUBLE PRECISION A(*) - DOUBLE PRECISION D(L) - DOUBLE PRECISION E(L) - DOUBLE PRECISION F - DOUBLE PRECISION G -C - JK = 1 -C -C .......... FORM REDUCED A .......... -C - DO 280 J = 1, L - F = D(J) - G = E(J) -C - DO 260 K = 1, J - A(JK) = A(JK) - F * E(K) - G * D(K) - JK = JK + 1 - 260 CONTINUE -C - 280 CONTINUE - RETURN - END -C*MODULE EIGEN *DECK GIVEIS - SUBROUTINE GIVEIS(N,NVECT,NV,A,B,INDB,ROOT,VECT,IERR) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION A(*),B(N,8),INDB(N),ROOT(N),VECT(NV,NVECT) -C -C EISPACK-BASED SUBSTITUTE FOR QCPE ROUTINE GIVENS. -C FINDS ALL EIGENVALUES AND SOME EIGENVECTORS OF A REAL SYMMETRIC -C MATRIX. AUTHOR.. C. MOLER AND D. SPANGLER, N.R.C.C., 4/1/79. -C -C INPUT.. -C N = ORDER OF MATRIX . -C NVECT = NUMBER OF VECTORS DESIRED. 0 .LE. NVECT .LE. N . -C NV = LEADING DIMENSION OF VECT . -C A = INPUT MATRIX, COLUMNS OF THE UPPER TRIANGLE PACKED INTO -C LINEAR ARRAY OF DIMENSION N*(N+1)/2 . -C B = SCRATCH ARRAY, 8*N ELEMENTS (NOTE THIS IS MORE THAN -C PREVIOUS VERSIONS OF GIVENS.) -C IND = INDEX ARRAY OF N ELEMENTS -C -C OUTPUT.. -C A DESTROYED . -C ROOT = ALL EIGENVALUES, ROOT(1) .LE. ... .LE. ROOT(N) . -C (FOR OTHER ORDERINGS, SEE BELOW.) -C VECT = EIGENVECTORS FOR ROOT(1),..., ROOT(NVECT) . -C IERR = 0 IF NO ERROR DETECTED, -C = K IF ITERATION FOR K-TH EIGENVALUE FAILED, -C = -K IF ITERATION FOR K-TH EIGENVECTOR FAILED. -C (FAILURES SHOULD BE VERY RARE. CONTACT MOLER.) -C -C CALLS MODIFIED EISPACK ROUTINES TRED3B, IMTQLV, TINVTB, AND -C TRBK3B. THE ROUTINES TRED3B, TINVTB, AND TRBK3B. -C THE ORIGINAL EISPACK ROUTINES TRED3, TINVIT, AND TRBAK3 -C WERE MODIFIED BY THE INTRODUCTION OF TWO ROUTINES FROM THE -C BLAS LIBRARY - DDOT AND DAXPY. -C -C IF TINVIT FAILS TO CONVERGE, TQL2 IS CALLED -C -C SEE EISPACK USERS GUIDE, B. T. SMITH ET AL, SPRINGER-VERLAG -C LECTURE NOTES IN COMPUTER SCIENCE, VOL. 6, 2-ND EDITION, 1976 . -C NOTE THAT IMTQLV AND TINVTB HAVE INTERNAL MACHINE -C DEPENDENT CONSTANTS. -C - DATA ONE, ZERO /1.0D+00, 0.0D+00/ - CALL TRED3B(N,(N*N+N)/2,A,B(1,1),B(1,2),B(1,3)) - CALL IMTQLV(N,B(1,1),B(1,2),B(1,3),ROOT,INDB,IERR,B(1,4)) - IF (IERR .NE. 0) RETURN -C -C TO REORDER ROOTS... -C K = N/2 -C B(1,3) = 2.0D+00 -C DO 50 I = 1, K -C J = N+1-I -C T = ROOT(I) -C ROOT(I) = ROOT(J) -C ROOT(J) = T -C 50 CONTINUE -C - IF (NVECT .LE. 0) RETURN - CALL TINVTB(NV,N,B(1,1),B(1,2),B(1,3),NVECT,ROOT,INDB,VECT,IERR, - + B(1,4),B(1,5),B(1,6),B(1,7),B(1,8)) - IF (IERR .EQ. 0) GO TO 160 -C -C IF INVERSE ITERATION GIVES AN ERROR IN DETERMINING THE -C EIGENVECTORS, TRY THE QL ALGORITHM IF ALL THE EIGENVECTORS -C ARE DESIRED. -C - IF (NVECT .NE. N) RETURN - DO 120 I = 1, NVECT - DO 100 J = 1, N - VECT(I,J) = ZERO - 100 CONTINUE - VECT(I,I) = ONE - 120 CONTINUE - CALL TQL2 (NV,N,B(1,1),B(1,2),VECT,IERR) - DO 140 I = 1, NVECT - ROOT(I) = B(I,1) - 140 CONTINUE - IF (IERR .NE. 0) RETURN - 160 CALL TRBK3B(NV,N,(N*N+N)/2,A,NVECT,VECT) - RETURN - END -C*MODULE EIGEN *DECK GLDIAG - SUBROUTINE GLDIAG(LDVECT,NVECT,N,H,WRK,EIG,VECTOR,IERR,IWRK) -C - IMPLICIT DOUBLE PRECISION (A-H,O-Z) -C - LOGICAL GOPARR,DSKWRK,MASWRK -C - DIMENSION H(*),WRK(N,8),EIG(N),VECTOR(LDVECT,NVECT),IWRK(N) -C - COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400) - COMMON /MACHSW/ KDIAG,ICORFL,IXDR - COMMON /PAR / ME,MASTER,NPROC,IBTYP,IPTIM,GOPARR,DSKWRK,MASWRK -C -C ----- GENERAL ROUTINE TO DIAGONALIZE A SYMMETRIC MATRIX ----- -C IF KDIAG = 0, USE A ROUTINE FROM THE VECTOR LIBRARY, -C IF AVAILABLE (SEE THE SUBROUTINE 'GLDIAG' -C IN VECTOR.SRC), OR EVVRSP OTHERWISE -C = 1, USE EVVRSP -C = 2, USE GIVEIS -C = 3, USE JACOBI -C -C N = DIMENSION (ORDER) OF MATRIX TO BE SOLVED -C LDVECT = LEADING DIMENSION OF VECTOR -C NVECT = NUMBER OF VECTORS DESIRED -C H = MATRIX TO BE DIAGONALIZED -C WRK = N*8 W.P. REAL WORDS OF SCRATCH SPACE -C EIG = EIGENVECTORS (OUTPUT) -C VECTOR = EIGENVECTORS (OUTPUT) -C IERR = ERROR FLAG (OUTPUT) -C IWRK = N INTEGER WORDS OF SCRATCH SPACE -C - IERR = 0 -C -C ----- USE STEVE ELBERT'S ROUTINE ----- -C - IF(KDIAG.LE.1 .OR. KDIAG.GT.3) THEN - LENH = (N*N+N)/2 - KORDER =0 - CALL EVVRSP(IW,N,NVECT,LENH,LDVECT,H,WRK,IWRK,EIG,VECTOR - * ,KORDER,IERR) - END IF -C -C ----- USE MODIFIED EISPAK ROUTINE ----- -C - IF(KDIAG.EQ.2) - * CALL GIVEIS(N,NVECT,LDVECT,H,WRK,IWRK,EIG,VECTOR,IERR) -C -C ----- USE JACOBI ROTATION ROUTINE ----- -C - IF(KDIAG.EQ.3) THEN - IF(NVECT.EQ.N) THEN - CALL JACDG(H,VECTOR,EIG,IWRK,WRK,LDVECT,N) - ELSE - IF (MASWRK) WRITE(IW,9000) N,NVECT,LDVECT - CALL ABRT - END IF - END IF - RETURN -C - 9000 FORMAT(1X,'IN -GLDIAG-, N,NVECT,LDVECT=',3I8/ - * 1X,'THE JACOBI CODE CANNOT COPE WITH N.NE.NVECT!'/ - * 1X,'SO THIS RUN DOES NOT PERMIT KDIAG=3.') - END -C*MODULE EIGEN *DECK IMTQLV - SUBROUTINE IMTQLV(N,D,E,E2,W,IND,IERR,RV1) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - INTEGER TAG - DOUBLE PRECISION MACHEP - DIMENSION D(N),E(N),E2(N),W(N),RV1(N),IND(N) -C -C THIS ROUTINE IS A VARIANT OF IMTQL1 WHICH IS A TRANSLATION OF -C ALGOL PROCEDURE IMTQL1, NUM. MATH. 12, 377-383(1968) BY MARTIN AND -C WILKINSON, AS MODIFIED IN NUM. MATH. 15, 450(1970) BY DUBRULLE. -C HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 241-248(1971). -C -C THIS ROUTINE FINDS THE EIGENVALUES OF A SYMMETRIC TRIDIAGONAL -C MATRIX BY THE IMPLICIT QL METHOD AND ASSOCIATES WITH THEM -C THEIR CORRESPONDING SUBMATRIX INDICES. -C -C ON INPUT- -C -C N IS THE ORDER OF THE MATRIX, -C -C D CONTAINS THE DIAGONAL ELEMENTS OF THE INPUT MATRIX, -C -C E CONTAINS THE SUBDIAGONAL ELEMENTS OF THE INPUT MATRIX -C IN ITS LAST N-1 POSITIONS. E(1) IS ARBITRARY, -C -C E2 CONTAINS THE SQUARES OF THE CORRESPONDING ELEMENTS OF E. -C E2(1) IS ARBITRARY. -C -C ON OUTPUT- -C -C D AND E ARE UNALTERED, -C -C ELEMENTS OF E2, CORRESPONDING TO ELEMENTS OF E REGARDED -C AS NEGLIGIBLE, HAVE BEEN REPLACED BY ZERO CAUSING THE -C MATRIX TO SPLIT INTO A DIRECT SUM OF SUBMATRICES. -C E2(1) IS ALSO SET TO ZERO, -C -C W CONTAINS THE EIGENVALUES IN ASCENDING ORDER. IF AN -C ERROR EXIT IS MADE, THE EIGENVALUES ARE CORRECT AND -C ORDERED FOR INDICES 1,2,...IERR-1, BUT MAY NOT BE -C THE SMALLEST EIGENVALUES, -C -C IND CONTAINS THE SUBMATRIX INDICES ASSOCIATED WITH THE -C CORRESPONDING EIGENVALUES IN W -- 1 FOR EIGENVALUES -C BELONGING TO THE FIRST SUBMATRIX FROM THE TOP, -C 2 FOR THOSE BELONGING TO THE SECOND SUBMATRIX, ETC., -C -C IERR IS SET TO -C ZERO FOR NORMAL RETURN, -C J IF THE J-TH EIGENVALUE HAS NOT BEEN -C DETERMINED AFTER 30 ITERATIONS, -C -C RV1 IS A TEMPORARY STORAGE ARRAY. -C -C QUESTIONS AND COMMENTS SHOULD BE DIRECTED TO B. S. GARBOW, -C APPLIED MATHEMATICS DIVISION, ARGONNE NATIONAL LABORATORY -C -C ------------------------------------------------------------------ -C -C ********** MACHEP IS A MACHINE DEPENDENT PARAMETER SPECIFYING -C THE RELATIVE PRECISION OF FLOATING POINT ARITHMETIC. -C -C ********** - MACHEP = 2.0D+00**(-50) -C - IERR = 0 - K = 0 - TAG = 0 -C - DO 100 I = 1, N - W(I) = D(I) - IF (I .NE. 1) RV1(I-1) = E(I) - 100 CONTINUE -C - E2(1) = 0.0D+00 - RV1(N) = 0.0D+00 -C - DO 360 L = 1, N - J = 0 -C ********** LOOK FOR SMALL SUB-DIAGONAL ELEMENT ********** - 120 DO 140 M = L, N - IF (M .EQ. N) GO TO 160 - IF (ABS(RV1(M)) .LE. MACHEP * (ABS(W(M)) + ABS(W(M+1)))) GO TO - + 160 -C ********** GUARD AGAINST UNDERFLOWED ELEMENT OF E2 ********** - IF (E2(M+1) .EQ. 0.0D+00) GO TO 180 - 140 CONTINUE -C - 160 IF (M .LE. K) GO TO 200 - IF (M .NE. N) E2(M+1) = 0.0D+00 - 180 K = M - TAG = TAG + 1 - 200 P = W(L) - IF (M .EQ. L) GO TO 280 - IF (J .EQ. 30) GO TO 380 - J = J + 1 -C ********** FORM SHIFT ********** - G = (W(L+1) - P) / (2.0D+00 * RV1(L)) - R = SQRT(G*G+1.0D+00) - G = W(M) - P + RV1(L) / (G + SIGN(R,G)) - S = 1.0D+00 - C = 1.0D+00 - P = 0.0D+00 - MML = M - L -C ********** FOR I=M-1 STEP -1 UNTIL L DO -- ********** - DO 260 II = 1, MML - I = M - II - F = S * RV1(I) - B = C * RV1(I) - IF (ABS(F) .LT. ABS(G)) GO TO 220 - C = G / F - R = SQRT(C*C+1.0D+00) - RV1(I+1) = F * R - S = 1.0D+00 / R - C = C * S - GO TO 240 - 220 S = F / G - R = SQRT(S*S+1.0D+00) - RV1(I+1) = G * R - C = 1.0D+00 / R - S = S * C - 240 G = W(I+1) - P - R = (W(I) - G) * S + 2.0D+00 * C * B - P = S * R - W(I+1) = G + P - G = C * R - B - 260 CONTINUE -C - W(L) = W(L) - P - RV1(L) = G - RV1(M) = 0.0D+00 - GO TO 120 -C ********** ORDER EIGENVALUES ********** - 280 IF (L .EQ. 1) GO TO 320 -C ********** FOR I=L STEP -1 UNTIL 2 DO -- ********** - DO 300 II = 2, L - I = L + 2 - II - IF (P .GE. W(I-1)) GO TO 340 - W(I) = W(I-1) - IND(I) = IND(I-1) - 300 CONTINUE -C - 320 I = 1 - 340 W(I) = P - IND(I) = TAG - 360 CONTINUE -C - GO TO 400 -C ********** SET ERROR -- NO CONVERGENCE TO AN -C EIGENVALUE AFTER 30 ITERATIONS ********** - 380 IERR = L - 400 RETURN -C ********** LAST CARD OF IMTQLV ********** - END -C*MODULE EIGEN *DECK JACDG - SUBROUTINE JACDG(A,VEC,EIG,JBIG,BIG,LDVEC,N) -C - IMPLICIT DOUBLE PRECISION(A-H,O-Z) -C - DIMENSION A(*),VEC(LDVEC,N),EIG(N),JBIG(N),BIG(N) -C - PARAMETER (ONE=1.0D+00) -C -C ----- JACOBI DIAGONALIZATION OF SYMMETRIC MATRIX ----- -C SYMMETRIC MATRIX -A- OF DIMENSION -N- IS DESTROYED ON EXIT. -C ALL EIGENVECTORS ARE FOUND, SO -VEC- MUST BE SQUARE, -C UNLESS SOMEONE TAKES THE TROUBLE TO LOOK AT -NMAX- BELOW. -C -BIG- AND -JBIG- ARE SCRATCH WORK ARRAYS. -C - CALL VCLR(VEC,1,LDVEC*N) - DO 20 I = 1,N - VEC(I,I) = ONE - 20 CONTINUE -C - NB1 = N - NB2 = (NB1*NB1+NB1)/2 - NMIN = 1 - NMAX = NB1 -C - CALL JACDIA(A,VEC,NB1,NB2,LDVEC,NMIN,NMAX,BIG,JBIG) -C - DO 30 I=1,N - EIG(I) = A((I*I+I)/2) - 30 CONTINUE -C - CALL JACORD(VEC,EIG,NB1,LDVEC) - RETURN - END -C*MODULE EIGEN *DECK JACDIA - SUBROUTINE JACDIA(F,VEC,NB1,NB2,LDVEC,NMIN,NMAX,BIG,JBIG) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - LOGICAL GOPARR,DSKWRK,MASWRK - DIMENSION F(NB2),VEC(LDVEC,NB1),BIG(NB1),JBIG(NB1) -C - COMMON /PAR / ME,MASTER,NPROC,IBTYP,IPTIM,GOPARR,DSKWRK,MASWRK -C - PARAMETER (ROOT2=0.707106781186548D+00 ) - PARAMETER (ZERO=0.0D+00, ONE=1.0D+00, D1050=1.05D+00, - * D1500=1.5D+00, D3875=3.875D+00, - * D0500=0.5D+00, D1375=1.375D+00, D0250=0.25D+00 ) - PARAMETER (C2=1.0D-12, C3=4.0D-16, - * C4=2.0D-16, C5=8.0D-09, C6=3.0D-06 ) -C -C F IS THE MATRIX TO BE DIAGONALIZED, F IS STORED TRIANGULAR -C VEC IS THE ARRAY OF EIGENVECTORS, DIMENSION NB1*NB1 -C BIG AND JBIG ARE TEMPORARY SCRATCH AREAS OF DIMENSION NB1 -C THE ROTATIONS AMONG THE FIRST NMIN BASIS FUNCTIONS ARE NOT -C ACCOUNTED FOR. -C THE ROTATIONS AMONG THE LAST NB1-NMAX BASIS FUNCTIONS ARE NOT -C ACCOUNTED FOR. -C - IEAA=0 - IEAB=0 - TT=ZERO - EPS = 64.0D+00*EPSLON(ONE) -C -C LOOP OVER COLUMNS (K) OF TRIANGULAR MATRIX TO DETERMINE -C LARGEST OFF-DIAGONAL ELEMENTS IN ROW(I). -C - DO 20 I=1,NB1 - BIG(I)=ZERO - JBIG(I)=0 - IF(I.LT.NMIN .OR. I.EQ.1) GO TO 20 - II = (I*I-I)/2 - J=MIN(I-1,NMAX) - DO 10 K=1,J - IF(ABS(BIG(I)).GE.ABS(F(II+K))) GO TO 10 - BIG(I)=F(II+K) - JBIG(I)=K - 10 CONTINUE - 20 CONTINUE -C -C ----- 2X2 JACOBI ITERATIONS BEGIN HERE ----- -C - MAXIT=MAX(NB2*20,500) - ITER=0 - 30 CONTINUE - ITER=ITER+1 -C -C FIND SMALLEST DIAGONAL ELEMENT -C - SD=D1050 - JJ=0 - DO 40 J=1,NB1 - JJ=JJ+J - SD= MIN(SD,ABS(F(JJ))) - 40 CONTINUE - TEST = MAX(EPS, C2*MAX(SD,C6)) -C -C FIND LARGEST OFF-DIAGONAL ELEMENT -C - T=ZERO - I1=MAX(2,NMIN) - IB = I1 - DO 50 I=I1,NB1 - IF(T.GE.ABS(BIG(I))) GO TO 50 - T= ABS(BIG(I)) - IB=I - 50 CONTINUE -C -C TEST FOR CONVERGENCE, THEN DETERMINE ROTATION. -C - IF(T.LT.TEST) RETURN -C ****** -C - IF(ITER.GT.MAXIT) THEN - IF (MASWRK) THEN - WRITE(6,*) 'JACOBI DIAGONALIZATION FAILS, DIMENSION=',NB1 - WRITE(6,9020) ITER,T,TEST,SD - ENDIF - CALL ABRT - STOP - END IF -C - IA=JBIG(IB) - IAA=IA*(IA-1)/2 - IBB=IB*(IB-1)/2 - DIF=F(IAA+IA)-F(IBB+IB) - IF(ABS(DIF).GT.C3*T) GO TO 70 - SX=ROOT2 - CX=ROOT2 - GO TO 110 - 70 T2X2=BIG(IB)/DIF - T2X25=T2X2*T2X2 - IF(T2X25 . GT . C4) GO TO 80 - CX=ONE - SX=T2X2 - GO TO 110 - 80 IF(T2X25 . GT . C5) GO TO 90 - SX=T2X2*(ONE-D1500*T2X25) - CX=ONE-D0500*T2X25 - GO TO 110 - 90 IF(T2X25 . GT . C6) GO TO 100 - CX=ONE+T2X25*(T2X25*D1375 - D0500) - SX= T2X2*(ONE + T2X25*(T2X25*D3875 - D1500)) - GO TO 110 - 100 T=D0250 / SQRT(D0250 + T2X25) - CX= SQRT(D0500 + T) - SX= SIGN( SQRT(D0500 - T),T2X2) - 110 IEAR=IAA+1 - IEBR=IBB+1 -C - DO 230 IR=1,NB1 - T=F(IEAR)*SX - F(IEAR)=F(IEAR)*CX+F(IEBR)*SX - F(IEBR)=T-F(IEBR)*CX - IF(IR-IA) 220,120,130 - 120 TT=F(IEBR) - IEAA=IEAR - IEAB=IEBR - F(IEBR)=BIG(IB) - IEAR=IEAR+IR-1 - IF(JBIG(IR)) 200,220,200 - 130 T=F(IEAR) - IT=IA - IEAR=IEAR+IR-1 - IF(IR-IB) 180,150,160 - 150 F(IEAA)=F(IEAA)*CX+F(IEAB)*SX - F(IEAB)=TT*CX+F(IEBR)*SX - F(IEBR)=TT*SX-F(IEBR)*CX - IEBR=IEBR+IR-1 - GO TO 200 - 160 IF( ABS(T) . GE . ABS(F(IEBR))) GO TO 170 - IF(IB.GT.NMAX) GO TO 170 - T=F(IEBR) - IT=IB - 170 IEBR=IEBR+IR-1 - 180 IF( ABS(T) . LT . ABS(BIG(IR))) GO TO 190 - BIG(IR) = T - JBIG(IR) = IT - GO TO 220 - 190 IF(IA . NE . JBIG(IR) . AND . IB . NE . JBIG(IR)) GO TO 220 - 200 KQ=IEAR-IR-IA+1 - BIG(IR)=ZERO - IR1=MIN(IR-1,NMAX) - DO 210 I=1,IR1 - K=KQ+I - IF(ABS(BIG(IR)) . GE . ABS(F(K))) GO TO 210 - BIG(IR) = F(K) - JBIG(IR)=I - 210 CONTINUE - 220 IEAR=IEAR+1 - 230 IEBR=IEBR+1 -C - DO 240 I=1,NB1 - T1=VEC(I,IA)*CX + VEC(I,IB)*SX - T2=VEC(I,IA)*SX - VEC(I,IB)*CX - VEC(I,IA)=T1 - VEC(I,IB)=T2 - 240 CONTINUE - GO TO 30 -C - 9020 FORMAT(1X,'ITER=',I6,' T,TEST,SD=',1P,3E20.10) - END -C*MODULE EIGEN *DECK JACORD - SUBROUTINE JACORD(VEC,EIG,N,LDVEC) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION VEC(LDVEC,N),EIG(N) -C -C ---- SORT EIGENDATA INTO ASCENDING ORDER ----- -C - DO 290 I = 1, N - JJ = I - DO 270 J = I, N - IF (EIG(J) .LT. EIG(JJ)) JJ = J - 270 CONTINUE - IF (JJ .EQ. I) GO TO 290 - T = EIG(JJ) - EIG(JJ) = EIG(I) - EIG(I) = T - DO 280 J = 1, N - T = VEC(J,JJ) - VEC(J,JJ) = VEC(J,I) - VEC(J,I) = T - 280 CONTINUE - 290 CONTINUE - RETURN - END -C*MODULE EIGEN *DECK TINVTB - SUBROUTINE TINVTB(NM,N,D,E,E2,M,W,IND,Z, - * IERR,RV1,RV2,RV3,RV4,RV6) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION D(N),E(N),E2(N),W(M),Z(NM,M), - * RV1(N),RV2(N),RV3(N),RV4(N),RV6(N),IND(M) - DOUBLE PRECISION MACHEP,NORM - INTEGER P,Q,R,S,TAG,GROUP -C ------------------------------------------------------------------ -C -C THIS ROUTINE IS A TRANSLATION OF THE INVERSE ITERATION TECH- -C NIQUE IN THE ALGOL PROCEDURE TRISTURM BY PETERS AND WILKINSON. -C HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 418-439(1971). -C -C THIS ROUTINE FINDS THOSE EIGENVECTORS OF A TRIDIAGONAL -C SYMMETRIC MATRIX CORRESPONDING TO SPECIFIED EIGENVALUES, -C USING INVERSE ITERATION. -C -C ON INPUT- -C -C NM MUST BE SET TO THE ROW DIMENSION OF TWO-DIMENSIONAL -C ARRAY PARAMETERS AS DECLARED IN THE CALLING ROUTINE -C DIMENSION STATEMENT, -C -C N IS THE ORDER OF THE MATRIX, -C -C D CONTAINS THE DIAGONAL ELEMENTS OF THE INPUT MATRIX, -C -C E CONTAINS THE SUBDIAGONAL ELEMENTS OF THE INPUT MATRIX -C IN ITS LAST N-1 POSITIONS. E(1) IS ARBITRARY, -C -C E2 CONTAINS THE SQUARES OF THE CORRESPONDING ELEMENTS OF E, -C WITH ZEROS CORRESPONDING TO NEGLIGIBLE ELEMENTS OF E. -C E(I) IS CONSIDERED NEGLIGIBLE IF IT IS NOT LARGER THAN -C THE PRODUCT OF THE RELATIVE MACHINE PRECISION AND THE SUM -C OF THE MAGNITUDES OF D(I) AND D(I-1). E2(1) MUST CONTAIN -C 0.0 IF THE EIGENVALUES ARE IN ASCENDING ORDER, OR 2.0 -C IF THE EIGENVALUES ARE IN DESCENDING ORDER. IF BISECT, -C TRIDIB, OR IMTQLV HAS BEEN USED TO FIND THE EIGENVALUES, -C THEIR OUTPUT E2 ARRAY IS EXACTLY WHAT IS EXPECTED HERE, -C -C M IS THE NUMBER OF SPECIFIED EIGENVALUES, -C -C W CONTAINS THE M EIGENVALUES IN ASCENDING OR DESCENDING ORDER, -C -C IND CONTAINS IN ITS FIRST M POSITIONS THE SUBMATRIX INDICES -C ASSOCIATED WITH THE CORRESPONDING EIGENVALUES IN W -- -C 1 FOR EIGENVALUES BELONGING TO THE FIRST SUBMATRIX FROM -C THE TOP, 2 FOR THOSE BELONGING TO THE SECOND SUBMATRIX, ETC. -C -C ON OUTPUT- -C -C ALL INPUT ARRAYS ARE UNALTERED, -C -C Z CONTAINS THE ASSOCIATED SET OF ORTHONORMAL EIGENVECTORS. -C ANY VECTOR WHICH FAILS TO CONVERGE IS SET TO ZERO, -C -C IERR IS SET TO -C ZERO FOR NORMAL RETURN, -C -R IF THE EIGENVECTOR CORRESPONDING TO THE R-TH -C EIGENVALUE FAILS TO CONVERGE IN 5 ITERATIONS, -C -C RV1, RV2, RV3, RV4, AND RV6 ARE TEMPORARY STORAGE ARRAYS. -C -C QUESTIONS AND COMMENTS SHOULD BE DIRECTED TO B. S. GARBOW, -C APPLIED MATHEMATICS DIVISION, ARGONNE NATIONAL LABORATORY -C -C ------------------------------------------------------------------ -C -C ********** MACHEP IS A MACHINE DEPENDENT PARAMETER SPECIFYING -C THE RELATIVE PRECISION OF FLOATING POINT ARITHMETIC. -C -C ********** - MACHEP = 2.0D+00**(-50) -C - IERR = 0 - IF (M .EQ. 0) GO TO 680 - TAG = 0 - ORDER = 1.0D+00 - E2(1) - XU = 0.0D+00 - UK = 0.0D+00 - X0 = 0.0D+00 - U = 0.0D+00 - EPS2 = 0.0D+00 - EPS3 = 0.0D+00 - EPS4 = 0.0D+00 - GROUP = 0 - Q = 0 -C ********** ESTABLISH AND PROCESS NEXT SUBMATRIX ********** - 100 P = Q + 1 - IP = P + 1 -C - DO 120 Q = P, N - IF (Q .EQ. N) GO TO 140 - IF (E2(Q+1) .EQ. 0.0D+00) GO TO 140 - 120 CONTINUE -C ********** FIND VECTORS BY INVERSE ITERATION ********** - 140 TAG = TAG + 1 - IQMP = Q - P + 1 - S = 0 -C - DO 660 R = 1, M - IF (IND(R) .NE. TAG) GO TO 660 - ITS = 1 - X1 = W(R) - IF (S .NE. 0) GO TO 220 -C ********** CHECK FOR ISOLATED ROOT ********** - XU = 1.0D+00 - IF (P .NE. Q) GO TO 160 - RV6(P) = 1.0D+00 - GO TO 600 - 160 NORM = ABS(D(P)) -C - DO 180 I = IP, Q - 180 NORM = NORM + ABS(D(I)) + ABS(E(I)) -C ********** EPS2 IS THE CRITERION FOR GROUPING, -C EPS3 REPLACES ZERO PIVOTS AND EQUAL -C ROOTS ARE MODIFIED BY EPS3, -C EPS4 IS TAKEN VERY SMALL TO AVOID OVERFLOW ********** - EPS2 = 1.0D-03 * NORM - EPS3 = MACHEP * NORM - UK = IQMP - EPS4 = UK * EPS3 - UK = EPS4 / SQRT(UK) - S = P - 200 GROUP = 0 - GO TO 240 -C ********** LOOK FOR CLOSE OR COINCIDENT ROOTS ********** - 220 IF (ABS(X1-X0) .GE. EPS2) GO TO 200 - GROUP = GROUP + 1 - IF (ORDER * (X1 - X0) .LE. 0.0D+00) X1 = X0 + ORDER * EPS3 -C ********** ELIMINATION WITH INTERCHANGES AND -C INITIALIZATION OF VECTOR ********** - 240 V = 0.0D+00 -C - DO 300 I = P, Q - RV6(I) = UK - IF (I .EQ. P) GO TO 280 - IF (ABS(E(I)) .LT. ABS(U)) GO TO 260 -C ********** WARNING -- A DIVIDE CHECK MAY OCCUR HERE IF -C E2 ARRAY HAS NOT BEEN SPECIFIED CORRECTLY ********** - XU = U / E(I) - RV4(I) = XU - RV1(I-1) = E(I) - RV2(I-1) = D(I) - X1 - RV3(I-1) = 0.0D+00 - IF (I .NE. Q) RV3(I-1) = E(I+1) - U = V - XU * RV2(I-1) - V = -XU * RV3(I-1) - GO TO 300 - 260 XU = E(I) / U - RV4(I) = XU - RV1(I-1) = U - RV2(I-1) = V - RV3(I-1) = 0.0D+00 - 280 U = D(I) - X1 - XU * V - IF (I .NE. Q) V = E(I+1) - 300 CONTINUE -C - IF (U .EQ. 0.0D+00) U = EPS3 - RV1(Q) = U - RV2(Q) = 0.0D+00 - RV3(Q) = 0.0D+00 -C ********** BACK SUBSTITUTION -C FOR I=Q STEP -1 UNTIL P DO -- ********** - 320 DO 340 II = P, Q - I = P + Q - II - RV6(I) = (RV6(I) - U * RV2(I) - V * RV3(I)) / RV1(I) - V = U - U = RV6(I) - 340 CONTINUE -C ********** ORTHOGONALIZE WITH RESPECT TO PREVIOUS -C MEMBERS OF GROUP ********** - IF (GROUP .EQ. 0) GO TO 400 - J = R -C - DO 380 JJ = 1, GROUP - 360 J = J - 1 - IF (IND(J) .NE. TAG) GO TO 360 - XU = DDOT(IQMP,RV6(P),1,Z(P,J),1) -C - CALL DAXPY(IQMP,-XU,Z(P,J),1,RV6(P),1) -C - 380 CONTINUE -C - 400 NORM = 0.0D+00 -C - DO 420 I = P, Q - 420 NORM = NORM + ABS(RV6(I)) -C - IF (NORM .GE. 1.0D+00) GO TO 560 -C ********** FORWARD SUBSTITUTION ********** - IF (ITS .EQ. 5) GO TO 540 - IF (NORM .NE. 0.0D+00) GO TO 440 - RV6(S) = EPS4 - S = S + 1 - IF (S .GT. Q) S = P - GO TO 480 - 440 XU = EPS4 / NORM -C - DO 460 I = P, Q - 460 RV6(I) = RV6(I) * XU -C ********** ELIMINATION OPERATIONS ON NEXT VECTOR -C ITERATE ********** - 480 DO 520 I = IP, Q - U = RV6(I) -C ********** IF RV1(I-1) .EQ. E(I), A ROW INTERCHANGE -C WAS PERFORMED EARLIER IN THE -C TRIANGULARIZATION PROCESS ********** - IF (RV1(I-1) .NE. E(I)) GO TO 500 - U = RV6(I-1) - RV6(I-1) = RV6(I) - 500 RV6(I) = U - RV4(I) * RV6(I-1) - 520 CONTINUE -C - ITS = ITS + 1 - GO TO 320 -C ********** SET ERROR -- NON-CONVERGED EIGENVECTOR ********** - 540 IERR = -R - XU = 0.0D+00 - GO TO 600 -C ********** NORMALIZE SO THAT SUM OF SQUARES IS -C 1 AND EXPAND TO FULL ORDER ********** - 560 U = 0.0D+00 -C - DO 580 I = P, Q - RV6(I) = RV6(I) / NORM - 580 U = U + RV6(I)**2 -C - XU = 1.0D+00 / SQRT(U) -C - 600 DO 620 I = 1, N - 620 Z(I,R) = 0.0D+00 -C - DO 640 I = P, Q - 640 Z(I,R) = RV6(I) * XU -C - X0 = X1 - 660 CONTINUE -C - IF (Q .LT. N) GO TO 100 - 680 RETURN -C ********** LAST CARD OF TINVIT ********** - END -C*MODULE EIGEN *DECK TQL2 -C -C ------------------------------------------------------------------ -C - SUBROUTINE TQL2(NM,N,D,E,Z,IERR) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DOUBLE PRECISION MACHEP - DIMENSION D(N),E(N),Z(NM,N) -C -C THIS ROUTINE IS A TRANSLATION OF THE ALGOL PROCEDURE TQL2, -C NUM. MATH. 11, 293-306(1968) BY BOWDLER, MARTIN, REINSCH, AND -C WILKINSON. -C HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 227-240(1971). -C -C THIS ROUTINE FINDS THE EIGENVALUES AND EIGENVECTORS -C OF A SYMMETRIC TRIDIAGONAL MATRIX BY THE QL METHOD. -C THE EIGENVECTORS OF A FULL SYMMETRIC MATRIX CAN ALSO -C BE FOUND IF TRED2 HAS BEEN USED TO REDUCE THIS -C FULL MATRIX TO TRIDIAGONAL FORM. -C -C ON INPUT- -C -C NM MUST BE SET TO THE ROW DIMENSION OF TWO-DIMENSIONAL -C ARRAY PARAMETERS AS DECLARED IN THE CALLING ROUTINE -C DIMENSION STATEMENT, -C -C N IS THE ORDER OF THE MATRIX, -C -C D CONTAINS THE DIAGONAL ELEMENTS OF THE INPUT MATRIX, -C -C E CONTAINS THE SUBDIAGONAL ELEMENTS OF THE INPUT MATRIX -C IN ITS LAST N-1 POSITIONS. E(1) IS ARBITRARY, -C -C Z CONTAINS THE TRANSFORMATION MATRIX PRODUCED IN THE -C REDUCTION BY TRED2, IF PERFORMED. IF THE EIGENVECTORS -C OF THE TRIDIAGONAL MATRIX ARE DESIRED, Z MUST CONTAIN -C THE IDENTITY MATRIX. -C -C ON OUTPUT- -C -C D CONTAINS THE EIGENVALUES IN ASCENDING ORDER. IF AN -C ERROR EXIT IS MADE, THE EIGENVALUES ARE CORRECT BUT -C UNORDERED FOR INDICES 1,2,...,IERR-1, -C -C E HAS BEEN DESTROYED, -C -C Z CONTAINS ORTHONORMAL EIGENVECTORS OF THE SYMMETRIC -C TRIDIAGONAL (OR FULL) MATRIX. IF AN ERROR EXIT IS MADE, -C Z CONTAINS THE EIGENVECTORS ASSOCIATED WITH THE STORED -C EIGENVALUES, -C -C IERR IS SET TO -C ZERO FOR NORMAL RETURN, -C J IF THE J-TH EIGENVALUE HAS NOT BEEN -C DETERMINED AFTER 30 ITERATIONS. -C -C QUESTIONS AND COMMENTS SHOULD BE DIRECTED TO B. S. GARBOW, -C APPLIED MATHEMATICS DIVISION, ARGONNE NATIONAL LABORATORY -C -C ------------------------------------------------------------------ -C -C ********** MACHEP IS A MACHINE DEPENDENT PARAMETER SPECIFYING -C THE RELATIVE PRECISION OF FLOATING POINT ARITHMETIC. -C -C ********** - MACHEP = 2.0D+00**(-50) -C - IERR = 0 - IF (N .EQ. 1) GO TO 400 -C - DO 100 I = 2, N - 100 E(I-1) = E(I) -C - F = 0.0D+00 - B = 0.0D+00 - E(N) = 0.0D+00 -C - DO 300 L = 1, N - J = 0 - H = MACHEP * (ABS(D(L)) + ABS(E(L))) - IF (B .LT. H) B = H -C ********** LOOK FOR SMALL SUB-DIAGONAL ELEMENT ********** - DO 120 M = L, N - IF (ABS(E(M)) .LE. B) GO TO 140 -C ********** E(N) IS ALWAYS ZERO, SO THERE IS NO EXIT -C THROUGH THE BOTTOM OF THE LOOP ********** - 120 CONTINUE -C - 140 IF (M .EQ. L) GO TO 280 - 160 IF (J .EQ. 30) GO TO 380 - J = J + 1 -C ********** FORM SHIFT ********** - L1 = L + 1 - G = D(L) - P = (D(L1) - G) / (2.0D+00 * E(L)) - R = SQRT(P*P+1.0D+00) - D(L) = E(L) / (P + SIGN(R,P)) - H = G - D(L) -C - DO 180 I = L1, N - 180 D(I) = D(I) - H -C - F = F + H -C ********** QL TRANSFORMATION ********** - P = D(M) - C = 1.0D+00 - S = 0.0D+00 - MML = M - L -C ********** FOR I=M-1 STEP -1 UNTIL L DO -- ********** - DO 260 II = 1, MML - I = M - II - G = C * E(I) - H = C * P - IF (ABS(P) .LT. ABS(E(I))) GO TO 200 - C = E(I) / P - R = SQRT(C*C+1.0D+00) - E(I+1) = S * P * R - S = C / R - C = 1.0D+00 / R - GO TO 220 - 200 C = P / E(I) - R = SQRT(C*C+1.0D+00) - E(I+1) = S * E(I) * R - S = 1.0D+00 / R - C = C * S - 220 P = C * D(I) - S * G - D(I+1) = H + S * (C * G + S * D(I)) -C ********** FORM VECTOR ********** - CALL DROT(N,Z(1,I+1),1,Z(1,I),1,C,S) -C - 260 CONTINUE -C - E(L) = S * P - D(L) = C * P - IF (ABS(E(L)) .GT. B) GO TO 160 - 280 D(L) = D(L) + F - 300 CONTINUE -C ********** ORDER EIGENVALUES AND EIGENVECTORS ********** - DO 360 II = 2, N - I = II - 1 - K = I - P = D(I) -C - DO 320 J = II, N - IF (D(J) .GE. P) GO TO 320 - K = J - P = D(J) - 320 CONTINUE -C - IF (K .EQ. I) GO TO 360 - D(K) = D(I) - D(I) = P -C - CALL DSWAP(N,Z(1,I),1,Z(1,K),1) -C - 360 CONTINUE -C - GO TO 400 -C ********** SET ERROR -- NO CONVERGENCE TO AN -C EIGENVALUE AFTER 30 ITERATIONS ********** - 380 IERR = L - 400 RETURN -C ********** LAST CARD OF TQL2 ********** - END -C*MODULE EIGEN *DECK TRBK3B -C -C ------------------------------------------------------------------ -C - SUBROUTINE TRBK3B(NM,N,NV,A,M,Z) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION A(NV),Z(NM,M) -C -C THIS ROUTINE IS A TRANSLATION OF THE ALGOL PROCEDURE TRBAK3, -C NUM. MATH. 11, 181-195(1968) BY MARTIN, REINSCH, AND WILKINSON. -C HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 212-226(1971). -C -C THIS ROUTINE FORMS THE EIGENVECTORS OF A REAL SYMMETRIC -C MATRIX BY BACK TRANSFORMING THOSE OF THE CORRESPONDING -C SYMMETRIC TRIDIAGONAL MATRIX DETERMINED BY TRED3B. -C -C ON INPUT- -C -C NM MUST BE SET TO THE ROW DIMENSION OF TWO-DIMENSIONAL -C ARRAY PARAMETERS AS DECLARED IN THE CALLING ROUTINE -C DIMENSION STATEMENT, -C -C N IS THE ORDER OF THE MATRIX, -C -C NV MUST BE SET TO THE DIMENSION OF THE ARRAY PARAMETER A -C AS DECLARED IN THE CALLING ROUTINE DIMENSION STATEMENT, -C -C A CONTAINS INFORMATION ABOUT THE ORTHOGONAL TRANSFORMATIONS -C USED IN THE REDUCTION BY TRED3B IN ITS FIRST -C N*(N+1)/2 POSITIONS, -C -C M IS THE NUMBER OF EIGENVECTORS TO BE BACK TRANSFORMED, -C -C Z CONTAINS THE EIGENVECTORS TO BE BACK TRANSFORMED -C IN ITS FIRST M COLUMNS. -C -C ON OUTPUT- -C -C Z CONTAINS THE TRANSFORMED EIGENVECTORS -C IN ITS FIRST M COLUMNS. -C -C NOTE THAT TRBAK3 PRESERVES VECTOR EUCLIDEAN NORMS. -C -C QUESTIONS AND COMMENTS SHOULD BE DIRECTED TO B. S. GARBOW, -C APPLIED MATHEMATICS DIVISION, ARGONNE NATIONAL LABORATORY -C -C ------------------------------------------------------------------ -C - IF (M .EQ. 0) GO TO 140 - IF (N .EQ. 1) GO TO 140 -C - DO 120 I = 2, N - L = I - 1 - IZ = (I * L) / 2 - IK = IZ + I - H = A(IK) - IF (H .EQ. 0.0D+00) GO TO 120 -C - DO 100 J = 1, M - S = -DDOT(L,A(IZ+1),1,Z(1,J),1) -C -C ********** DOUBLE DIVISION AVOIDS POSSIBLE UNDERFLOW ********** - S = (S / H) / H -C - CALL DAXPY(L,S,A(IZ+1),1,Z(1,J),1) -C - 100 CONTINUE -C - 120 CONTINUE -C - 140 RETURN -C ********** LAST CARD OF TRBAK3 ********** - END -C*MODULE EIGEN *DECK TRED3B -C -C ------------------------------------------------------------------ -C - SUBROUTINE TRED3B(N,NV,A,D,E,E2) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - DIMENSION A(NV),D(N),E(N),E2(N) -C -C THIS ROUTINE IS A TRANSLATION OF THE ALGOL PROCEDURE TRED3, -C NUM. MATH. 11, 181-195(1968) BY MARTIN, REINSCH, AND WILKINSON. -C HANDBOOK FOR AUTO. COMP., VOL.II-LINEAR ALGEBRA, 212-226(1971). -C -C THIS ROUTINE REDUCES A REAL SYMMETRIC MATRIX, STORED AS -C A ONE-DIMENSIONAL ARRAY, TO A SYMMETRIC TRIDIAGONAL MATRIX -C USING ORTHOGONAL SIMILARITY TRANSFORMATIONS. -C -C ON INPUT- -C -C N IS THE ORDER OF THE MATRIX, -C -C NV MUST BE SET TO THE DIMENSION OF THE ARRAY PARAMETER A -C AS DECLARED IN THE CALLING ROUTINE DIMENSION STATEMENT, -C -C A CONTAINS THE LOWER TRIANGLE OF THE REAL SYMMETRIC -C INPUT MATRIX, STORED ROW-WISE AS A ONE-DIMENSIONAL -C ARRAY, IN ITS FIRST N*(N+1)/2 POSITIONS. -C -C ON OUTPUT- -C -C A CONTAINS INFORMATION ABOUT THE ORTHOGONAL -C TRANSFORMATIONS USED IN THE REDUCTION, -C -C D CONTAINS THE DIAGONAL ELEMENTS OF THE TRIDIAGONAL MATRIX, -C -C E CONTAINS THE SUBDIAGONAL ELEMENTS OF THE TRIDIAGONAL -C MATRIX IN ITS LAST N-1 POSITIONS. E(1) IS SET TO ZERO, -C -C E2 CONTAINS THE SQUARES OF THE CORRESPONDING ELEMENTS OF E. -C E2 MAY COINCIDE WITH E IF THE SQUARES ARE NOT NEEDED. -C -C QUESTIONS AND COMMENTS SHOULD BE DIRECTED TO B. S. GARBOW, -C APPLIED MATHEMATICS DIVISION, ARGONNE NATIONAL LABORATORY -C -C ------------------------------------------------------------------ -C -C ********** FOR I=N STEP -1 UNTIL 1 DO -- ********** - DO 300 II = 1, N - I = N + 1 - II - L = I - 1 - IZ = (I * L) / 2 - H = 0.0D+00 - SCALE = 0.0D+00 - IF (L .LT. 1) GO TO 120 -C ********** SCALE ROW (ALGOL TOL THEN NOT NEEDED) ********** - DO 100 K = 1, L - IZ = IZ + 1 - D(K) = A(IZ) - SCALE = SCALE + ABS(D(K)) - 100 CONTINUE -C - IF (SCALE .NE. 0.0D+00) GO TO 140 - 120 E(I) = 0.0D+00 - E2(I) = 0.0D+00 - GO TO 280 -C - 140 DO 160 K = 1, L - D(K) = D(K) / SCALE - H = H + D(K) * D(K) - 160 CONTINUE -C - E2(I) = SCALE * SCALE * H - F = D(L) - G = -SIGN(SQRT(H),F) - E(I) = SCALE * G - H = H - F * G - D(L) = F - G - A(IZ) = SCALE * D(L) - IF (L .EQ. 1) GO TO 280 - F = 0.0D+00 -C - JK = 1 - DO 220 J = 1, L - JM1 = J - 1 - DT = D(J) - G = 0.0D+00 -C ********** FORM ELEMENT OF A*U ********** - IF (JM1 .EQ. 0) GO TO 200 - DO 180 K = 1, JM1 - E(K) = E(K) + DT * A(JK) - G = G + D(K) * A(JK) - JK = JK + 1 - 180 CONTINUE - 200 E(J) = G + A(JK) * DT - JK = JK + 1 -C ********** FORM ELEMENT OF P ********** - 220 CONTINUE - F = 0.0D+00 - DO 240 J = 1, L - E(J) = E(J) / H - F = F + E(J) * D(J) - 240 CONTINUE -C - HH = F / (H + H) - JK = 0 -C ********** FORM REDUCED A ********** - DO 260 J = 1, L - F = D(J) - G = E(J) - HH * F - E(J) = G -C - DO 260 K = 1, J - JK = JK + 1 - A(JK) = A(JK) - F * E(K) - G * D(K) - 260 CONTINUE -C - 280 D(I) = A(IZ+1) - A(IZ+1) = SCALE * SQRT(H) - 300 CONTINUE -C - RETURN -C ********** LAST CARD OF TRED3 ********** - END diff --git a/source/unres/src_MD-restraints-PM/elecont.f b/source/unres/src_MD-restraints-PM/elecont.f deleted file mode 100644 index e9ed067..0000000 --- a/source/unres/src_MD-restraints-PM/elecont.f +++ /dev/null @@ -1,509 +0,0 @@ - subroutine elecont(lprint,ncont,icont) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.FFIELD' - include 'COMMON.NAMES' - logical lprint - double precision elpp_6(2,2),elpp_3(2,2),ael6_(2,2),ael3_(2,2) - double precision app_(2,2),bpp_(2,2),rpp_(2,2) - integer ncont,icont(2,maxcont) - double precision econt(maxcont) -* -* Load the constants of peptide bond - peptide bond interactions. -* Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g. -* proline) - determined by averaging ECEPP energy. -* -* as of 7/06/91. -* -c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/ - data rpp_ / 4.5088d0, 4.5395d0, 4.5395d0, 4.4846d0/ - data elpp_6 /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/ - data elpp_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/ - data elcutoff /-0.3d0/,elecutoff_14 /-0.5d0/ - if (lprint) write (iout,'(a)') - & "Constants of electrostatic interaction energy expression." - do i=1,2 - do j=1,2 - rri=rpp_(i,j)**6 - app_(i,j)=epp(i,j)*rri*rri - bpp_(i,j)=-2.0*epp(i,j)*rri - ael6_(i,j)=elpp_6(i,j)*4.2**6 - ael3_(i,j)=elpp_3(i,j)*4.2**3 - if (lprint) - & write (iout,'(2i2,4e15.4)') i,j,app_(i,j),bpp_(i,j),ael6_(i,j), - & ael3_(i,j) - enddo - enddo - ncont=0 - ees=0.0 - evdw=0.0 - do 1 i=nnt,nct-2 - xi=c(1,i) - yi=c(2,i) - zi=c(3,i) - dxi=c(1,i+1)-c(1,i) - dyi=c(2,i+1)-c(2,i) - dzi=c(3,i+1)-c(3,i) - xmedi=xi+0.5*dxi - ymedi=yi+0.5*dyi - zmedi=zi+0.5*dzi - do 4 j=i+2,nct-1 - ind=ind+1 - iteli=itel(i) - itelj=itel(j) - if (j.eq.i+2 .and. itelj.eq.2) iteli=2 - if (iteli.eq.2 .and. itelj.eq.2) goto 4 - aaa=app_(iteli,itelj) - bbb=bpp_(iteli,itelj) - ael6_i=ael6_(iteli,itelj) - ael3_i=ael3_(iteli,itelj) - dxj=c(1,j+1)-c(1,j) - dyj=c(2,j+1)-c(2,j) - dzj=c(3,j+1)-c(3,j) - xj=c(1,j)+0.5*dxj-xmedi - yj=c(2,j)+0.5*dyj-ymedi - zj=c(3,j)+0.5*dzj-zmedi - rrmij=1.0/(xj*xj+yj*yj+zj*zj) - rmij=sqrt(rrmij) - r3ij=rrmij*rmij - r6ij=r3ij*r3ij - vrmij=vblinv*rmij - cosa=(dxi*dxj+dyi*dyj+dzi*dzj)*vblinv2 - cosb=(xj*dxi+yj*dyi+zj*dzi)*vrmij - cosg=(xj*dxj+yj*dyj+zj*dzj)*vrmij - fac=cosa-3.0*cosb*cosg - ev1=aaa*r6ij*r6ij - ev2=bbb*r6ij - fac3=ael6_i*r6ij - fac4=ael3_i*r3ij - evdwij=ev1+ev2 - el1=fac3*(4.0+fac*fac-3.0*(cosb*cosb+cosg*cosg)) - el2=fac4*fac - eesij=el1+el2 - if (j.gt.i+2 .and. eesij.le.elcutoff .or. - & j.eq.i+2 .and. eesij.le.elecutoff_14) then - ncont=ncont+1 - icont(1,ncont)=i - icont(2,ncont)=j - econt(ncont)=eesij - endif - ees=ees+eesij - evdw=evdw+evdwij - 4 continue - 1 continue - if (lprint) then - write (iout,*) 'Total average electrostatic energy: ',ees - write (iout,*) 'VDW energy between peptide-group centers: ',evdw - write (iout,*) - write (iout,*) 'Electrostatic contacts before pruning: ' - do i=1,ncont - i1=icont(1,i) - i2=icont(2,i) - it1=itype(i1) - it2=itype(i2) - write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)') - & i,restyp(it1),i1,restyp(it2),i2,econt(i) - enddo - endif -c For given residues keep only the contacts with the greatest energy. - i=0 - do while (i.lt.ncont) - i=i+1 - ene=econt(i) - ic1=icont(1,i) - ic2=icont(2,i) - j=i - do while (j.lt.ncont) - j=j+1 - if (ic1.eq.icont(1,j).and.iabs(icont(2,j)-ic2).le.2 .or. - & ic2.eq.icont(2,j).and.iabs(icont(1,j)-ic1).le.2) then -c write (iout,*) "i",i," j",j," ic1",ic1," ic2",ic2, -c & " jc1",icont(1,j)," jc2",icont(2,j)," ncont",ncont - if (econt(j).lt.ene .and. icont(2,j).ne.icont(1,j)+2) then - if (ic1.eq.icont(1,j)) then - do k=1,ncont - if (k.ne.i .and. k.ne.j .and. icont(2,k).eq.icont(2,j) - & .and. iabs(icont(1,k)-ic1).le.2 .and. - & econt(k).lt.econt(j) ) goto 21 - enddo - else if (ic2.eq.icont(2,j) ) then - do k=1,ncont - if (k.ne.i .and. k.ne.j .and. icont(1,k).eq.icont(1,j) - & .and. iabs(icont(2,k)-ic2).le.2 .and. - & econt(k).lt.econt(j) ) goto 21 - enddo - endif -c Remove ith contact - do k=i+1,ncont - icont(1,k-1)=icont(1,k) - icont(2,k-1)=icont(2,k) - econt(k-1)=econt(k) - enddo - i=i-1 - ncont=ncont-1 -c write (iout,*) "ncont",ncont -c do k=1,ncont -c write (iout,*) icont(1,k),icont(2,k) -c enddo - goto 20 - else if (econt(j).gt.ene .and. ic2.ne.ic1+2) - & then - if (ic1.eq.icont(1,j)) then - do k=1,ncont - if (k.ne.i .and. k.ne.j .and. icont(2,k).eq.ic2 - & .and. iabs(icont(1,k)-icont(1,j)).le.2 .and. - & econt(k).lt.econt(i) ) goto 21 - enddo - else if (ic2.eq.icont(2,j) ) then - do k=1,ncont - if (k.ne.i .and. k.ne.j .and. icont(1,k).eq.ic1 - & .and. iabs(icont(2,k)-icont(2,j)).le.2 .and. - & econt(k).lt.econt(i) ) goto 21 - enddo - endif -c Remove jth contact - do k=j+1,ncont - icont(1,k-1)=icont(1,k) - icont(2,k-1)=icont(2,k) - econt(k-1)=econt(k) - enddo - ncont=ncont-1 -c write (iout,*) "ncont",ncont -c do k=1,ncont -c write (iout,*) icont(1,k),icont(2,k) -c enddo - j=j-1 - endif - endif - 21 continue - enddo - 20 continue - enddo - if (lprint) then - write (iout,*) - write (iout,*) 'Electrostatic contacts after pruning: ' - do i=1,ncont - i1=icont(1,i) - i2=icont(2,i) - it1=itype(i1) - it2=itype(i2) - write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)') - & i,restyp(it1),i1,restyp(it2),i2,econt(i) - enddo - endif - return - end -c-------------------------------------------- - subroutine secondary2(lprint) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.CONTROL' - integer ncont,icont(2,maxcont),isec(maxres,4),nsec(maxres) - logical lprint,not_done,freeres - double precision p1,p2 - external freeres - - if(.not.dccart) call chainbuild -cd call write_pdb(99,'sec structure',0d0) - ncont=0 - nbfrag=0 - nhfrag=0 - do i=1,nres - isec(i,1)=0 - isec(i,2)=0 - nsec(i)=0 - enddo - - call elecont(lprint,ncont,icont) - -c finding parallel beta -cd write (iout,*) '------- looking for parallel beta -----------' - nbeta=0 - nstrand=0 - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - if(j1-i1.gt.5 .and. freeres(i1,j1,nsec,isec)) then - ii1=i1 - jj1=j1 -cd write (iout,*) i1,j1 - not_done=.true. - do while (not_done) - i1=i1+1 - j1=j1+1 - do j=1,ncont - if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j) .and. - & freeres(i1,j1,nsec,isec)) goto 5 - enddo - not_done=.false. - 5 continue -cd write (iout,*) i1,j1,not_done - enddo - j1=j1-1 - i1=i1-1 - if (i1-ii1.gt.1) then - ii1=max0(ii1-1,1) - jj1=max0(jj1-1,1) - nbeta=nbeta+1 - if(lprint)write(iout,'(a,i3,4i4)')'parallel beta', - & nbeta,ii1,i1,jj1,j1 - - nbfrag=nbfrag+1 - bfrag(1,nbfrag)=ii1+1 - bfrag(2,nbfrag)=i1+1 - bfrag(3,nbfrag)=jj1+1 - bfrag(4,nbfrag)=min0(j1+1,nres) - - do ij=ii1,i1 - nsec(ij)=nsec(ij)+1 - isec(ij,nsec(ij))=nbeta - enddo - do ij=jj1,j1 - nsec(ij)=nsec(ij)+1 - isec(ij,nsec(ij))=nbeta - enddo - - if(lprint) then - nstrand=nstrand+1 - if (nbeta.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-1,"..",i1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-1,"..",i1-1,"'" - endif - nstrand=nstrand+1 - if (nbeta.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",jj1-1,"..",j1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",jj1-1,"..",j1-1,"'" - endif - write(12,'(a8,4i4)') - & "SetNeigh",ii1-1,i1-1,jj1-1,j1-1 - endif - endif - endif - enddo - -c finding alpha or 310 helix - - nhelix=0 - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - p1=phi(i1+2)*rad2deg - p2=0.0 - if (j1+2.le.nres) p2=phi(j1+2)*rad2deg - - - if (j1.eq.i1+3 .and. - & ((p1.ge.10.and.p1.le.80).or.i1.le.2).and. - & ((p2.ge.10.and.p2.le.80).or.j1.le.2.or.j1.ge.nres-3) )then -cd if (j1.eq.i1+3) write (iout,*) "found 1-4 ",i1,j1,p1,p2 -co if (j1.eq.i1+4) write (iout,*) "found 1-5 ",i1,j1,p1,p2 - ii1=i1 - jj1=j1 - if (nsec(ii1).eq.0) then - not_done=.true. - else - not_done=.false. - endif - do while (not_done) - i1=i1+1 - j1=j1+1 - do j=1,ncont - if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10 - enddo - not_done=.false. - 10 continue - p1=phi(i1+2)*rad2deg - p2=phi(j1+2)*rad2deg - if (p1.lt.10.or.p1.gt.80.or.p2.lt.10.or.p2.gt.80) - & not_done=.false. -cd write (iout,*) i1,j1,not_done,p1,p2 - enddo - j1=j1+1 - if (j1-ii1.gt.5) then - nhelix=nhelix+1 -cd write (iout,*)'helix',nhelix,ii1,j1 - - nhfrag=nhfrag+1 - hfrag(1,nhfrag)=ii1 - hfrag(2,nhfrag)=j1 - - do ij=ii1,j1 - nsec(ij)=-1 - enddo - if (lprint) then - write (iout,'(a,i3,2i4)') "Helix",nhelix,ii1-1,j1-1 - if (nhelix.le.9) then - write(12,'(a17,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'helix",nhelix, - & "' 'num = ",ii1-1,"..",j1-2,"'" - else - write(12,'(a17,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'helix",nhelix, - & "' 'num = ",ii1-1,"..",j1-2,"'" - endif - endif - endif - endif - enddo - - if (nhelix.gt.0.and.lprint) then - write(12,'(a26,$)') "DefPropRes 'helix' 'helix1" - do i=2,nhelix - if (nhelix.le.9) then - write(12,'(a8,i1,$)') " | helix",i - else - write(12,'(a8,i2,$)') " | helix",i - endif - enddo - write(12,'(a1)') "'" - endif - - -c finding antiparallel beta -cd write (iout,*) '--------- looking for antiparallel beta ---------' - - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - if (freeres(i1,j1,nsec,isec)) then - ii1=i1 - jj1=j1 -cd write (iout,*) i1,j1 - - not_done=.true. - do while (not_done) - i1=i1+1 - j1=j1-1 - do j=1,ncont - if (i1.eq.icont(1,j).and.j1.eq.icont(2,j) .and. - & freeres(i1,j1,nsec,isec)) goto 6 - enddo - not_done=.false. - 6 continue -cd write (iout,*) i1,j1,not_done - enddo - i1=i1-1 - j1=j1+1 - if (i1-ii1.gt.1) then - - nbfrag=nbfrag+1 - bfrag(1,nbfrag)=ii1 - bfrag(2,nbfrag)=min0(i1+1,nres) - bfrag(3,nbfrag)=min0(jj1+1,nres) - bfrag(4,nbfrag)=j1 - - nbeta=nbeta+1 - iii1=max0(ii1-1,1) - do ij=iii1,i1 - nsec(ij)=nsec(ij)+1 - if (nsec(ij).le.2) then - isec(ij,nsec(ij))=nbeta - endif - enddo - jjj1=max0(j1-1,1) - do ij=jjj1,jj1 - nsec(ij)=nsec(ij)+1 - if (nsec(ij).le.2 .and. nsec(ij).gt.0) then - isec(ij,nsec(ij))=nbeta - endif - enddo - - - if (lprint) then - write (iout,'(a,i3,4i4)')'antiparallel beta', - & nbeta,ii1-1,i1,jj1,j1-1 - nstrand=nstrand+1 - if (nstrand.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-2,"..",i1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-2,"..",i1-1,"'" - endif - nstrand=nstrand+1 - if (nstrand.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",j1-2,"..",jj1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",j1-2,"..",jj1-1,"'" - endif - write(12,'(a8,4i4)') - & "SetNeigh",ii1-2,i1-1,jj1-1,j1-2 - endif - endif - endif - enddo - - if (nstrand.gt.0.and.lprint) then - write(12,'(a27,$)') "DefPropRes 'sheet' 'strand1" - do i=2,nstrand - if (i.le.9) then - write(12,'(a9,i1,$)') " | strand",i - else - write(12,'(a9,i2,$)') " | strand",i - endif - enddo - write(12,'(a1)') "'" - endif - - - - if (lprint) then - write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'" - write(12,'(a20)') "XMacStand ribbon.mac" - - - write(iout,*) 'UNRES seq:' - do j=1,nbfrag - write(iout,*) 'beta ',(bfrag(i,j),i=1,4) - enddo - - do j=1,nhfrag - write(iout,*) 'helix ',(hfrag(i,j),i=1,2) - enddo - endif - - return - end -c------------------------------------------------- - logical function freeres(i,j,nsec,isec) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - integer isec(maxres,4),nsec(maxres) - freeres=.false. - - if (nsec(i).lt.0.or.nsec(j).lt.0) return - if (nsec(i).gt.1.or.nsec(j).gt.1) return - do k=1,nsec(i) - do l=1,nsec(j) - if (isec(i,k).eq.isec(j,l)) return - enddo - enddo - freeres=.true. - return - end - diff --git a/source/unres/src_MD-restraints-PM/energy_p_new-sep_barrier.F b/source/unres/src_MD-restraints-PM/energy_p_new-sep_barrier.F deleted file mode 100644 index c89aee2..0000000 --- a/source/unres/src_MD-restraints-PM/energy_p_new-sep_barrier.F +++ /dev/null @@ -1,2322 +0,0 @@ -C----------------------------------------------------------------------- - double precision function sscale(r) - double precision r,gamm - include "COMMON.SPLITELE" - if(r.lt.r_cut-rlamb) then - sscale=1.0d0 - else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then - gamm=(r-(r_cut-rlamb))/rlamb - sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0) - else - sscale=0d0 - endif - return - end -C----------------------------------------------------------------------- - subroutine elj_long(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the LJ potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (accur=1.0d-10) - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.TORSION' - include 'COMMON.SBRIDGE' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.CONTACTS' - dimension gg(3) -c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) -cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), -cd & 'iend=',iend(i,iint) - do j=istart(i,iint),iend(i,iint) - itypj=itype(j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - rij=xj*xj+yj*yj+zj*zj - sss=sscale(dsqrt(rij)/sigma(itypi,itypj)) - if (sss.lt.1.0d0) then - rrij=1.0D0/rij - eps0ij=eps(itypi,itypj) - fac=rrij**expon2 - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=e1+e2 - evdw=evdw+(1.0d0-sss)*evdwij -C -C Calculate the components of the gradient in DC and X -C - fac=-rrij*(e1+evdwij)*(1.0d0-sss) - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - gvdwx(k,j)=gvdwx(k,j)+gg(k) - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) - enddo - endif - enddo ! j - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc(j,i)=expon*gvdwc(j,i) - gvdwx(j,i)=expon*gvdwx(j,i) - enddo - enddo -C****************************************************************************** -C -C N O T E !!! -C -C To save time, the factor of EXPON has been extracted from ALL components -C of GVDWC and GRADX. Remember to multiply them by this factor before further -C use! -C -C****************************************************************************** - return - end -C----------------------------------------------------------------------- - subroutine elj_short(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the LJ potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (accur=1.0d-10) - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.TORSION' - include 'COMMON.SBRIDGE' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.CONTACTS' - dimension gg(3) -c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) -C Change 12/1/95 - num_conti=0 -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) -cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), -cd & 'iend=',iend(i,iint) - do j=istart(i,iint),iend(i,iint) - itypj=itype(j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi -C Change 12/1/95 to calculate four-body interactions - rij=xj*xj+yj*yj+zj*zj - sss=sscale(dsqrt(rij)/sigma(itypi,itypj)) - if (sss.gt.0.0d0) then - rrij=1.0D0/rij - eps0ij=eps(itypi,itypj) - fac=rrij**expon2 - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=e1+e2 - evdw=evdw+sss*evdwij -C -C Calculate the components of the gradient in DC and X -C - fac=-rrij*(e1+evdwij)*sss - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - gvdwx(k,j)=gvdwx(k,j)+gg(k) - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) - enddo - endif - enddo ! j - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc(j,i)=expon*gvdwc(j,i) - gvdwx(j,i)=expon*gvdwx(j,i) - enddo - enddo -C****************************************************************************** -C -C N O T E !!! -C -C To save time, the factor of EXPON has been extracted from ALL components -C of GVDWC and GRADX. Remember to multiply them by this factor before further -C use! -C -C****************************************************************************** - return - end -C----------------------------------------------------------------------------- - subroutine eljk_long(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the LJK potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - dimension gg(3) - logical scheck -c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - itypj=itype(j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - fac_augm=rrij**expon - e_augm=augm(itypi,itypj)*fac_augm - r_inv_ij=dsqrt(rrij) - rij=1.0D0/r_inv_ij - sss=sscale(rij/sigma(itypi,itypj)) - if (sss.lt.1.0d0) then - r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj)) - fac=r_shift_inv**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=e_augm+e1+e2 -cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) -cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)') -cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj), -cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm, -cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij, -cd & (c(k,i),k=1,3),(c(k,j),k=1,3) - evdw=evdw+(1.0d0-sss)*evdwij -C -C Calculate the components of the gradient in DC and X -C - fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2) - fac=fac*(1.0d0-sss) - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - gvdwx(k,j)=gvdwx(k,j)+gg(k) - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) - enddo - endif - enddo ! j - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc(j,i)=expon*gvdwc(j,i) - gvdwx(j,i)=expon*gvdwx(j,i) - enddo - enddo - return - end -C----------------------------------------------------------------------------- - subroutine eljk_short(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the LJK potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - dimension gg(3) - logical scheck -c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - itypj=itype(j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - fac_augm=rrij**expon - e_augm=augm(itypi,itypj)*fac_augm - r_inv_ij=dsqrt(rrij) - rij=1.0D0/r_inv_ij - sss=sscale(rij/sigma(itypi,itypj)) - if (sss.gt.0.0d0) then - r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj)) - fac=r_shift_inv**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=e_augm+e1+e2 -cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) -cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)') -cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj), -cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm, -cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij, -cd & (c(k,i),k=1,3),(c(k,j),k=1,3) - evdw=evdw+sss*evdwij -C -C Calculate the components of the gradient in DC and X -C - fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2) - fac=fac*sss - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - gvdwx(k,j)=gvdwx(k,j)+gg(k) - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) - enddo - endif - enddo ! j - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc(j,i)=expon*gvdwc(j,i) - gvdwx(j,i)=expon*gvdwx(j,i) - enddo - enddo - return - end -C----------------------------------------------------------------------------- - subroutine ebp_long(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Berne-Pechukas potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - common /srutu/ icall -c double precision rrsave(maxdim) - logical lprn - evdw=0.0D0 -c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 -c if (icall.eq.0) then -c lprn=.true. -c else - lprn=.false. -c endif - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(i+nres) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(j+nres) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj))) - - if (sss.lt.1.0d0) then - -C Calculate the angle-dependent terms of energy & contributions to derivatives. - call sc_angular -C Calculate whole angle-dependent part of epsilon and contributions -C to its derivatives - fac=(rrij*sigsq)**expon2 - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt - evdwij=evdwij*eps2rt*eps3rt - evdw=evdw+evdwij*(1.0d0-sss) - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -cd write (iout,'(2(a3,i3,2x),15(0pf7.3))') -cd & restyp(itypi),i,restyp(itypj),j, -cd & epsi,sigm,chi1,chi2,chip1,chip2, -cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq), -cd & om1,om2,om12,1.0D0/dsqrt(rrij), -cd & evdwij - endif -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij) - sigder=fac/sigsq - fac=rrij*fac -C Calculate radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate the angular part of the gradient and sum add the contributions -C to the appropriate components of the Cartesian gradient. - call sc_grad_scale(1.0d0-sss) - endif - enddo ! j - enddo ! iint - enddo ! i -c stop - return - end -C----------------------------------------------------------------------------- - subroutine ebp_short(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Berne-Pechukas potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - common /srutu/ icall -c double precision rrsave(maxdim) - logical lprn - evdw=0.0D0 -c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 -c if (icall.eq.0) then -c lprn=.true. -c else - lprn=.false. -c endif - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(i+nres) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(j+nres) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj))) - - if (sss.gt.0.0d0) then - -C Calculate the angle-dependent terms of energy & contributions to derivatives. - call sc_angular -C Calculate whole angle-dependent part of epsilon and contributions -C to its derivatives - fac=(rrij*sigsq)**expon2 - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt - evdwij=evdwij*eps2rt*eps3rt - evdw=evdw+evdwij*sss - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -cd write (iout,'(2(a3,i3,2x),15(0pf7.3))') -cd & restyp(itypi),i,restyp(itypj),j, -cd & epsi,sigm,chi1,chi2,chip1,chip2, -cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq), -cd & om1,om2,om12,1.0D0/dsqrt(rrij), -cd & evdwij - endif -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij) - sigder=fac/sigsq - fac=rrij*fac -C Calculate radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate the angular part of the gradient and sum add the contributions -C to the appropriate components of the Cartesian gradient. - call sc_grad_scale(sss) - endif - enddo ! j - enddo ! iint - enddo ! i -c stop - return - end -C----------------------------------------------------------------------------- - subroutine egb_long(evdw,evdw_p,evdw_m) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Gay-Berne potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - include 'COMMON.CONTROL' - logical lprn -ccccc energy_dec=.false. -c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - evdw_p=0.0D0 - evdw_m=0.0D0 - lprn=.false. -c if (icall.eq.0) lprn=.false. - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(i+nres) -c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres) -c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(j+nres) -c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv, -c & 1.0d0/vbld(j+nres) -c write (iout,*) "i",i," j", j," itype",itype(i),itype(j) - sig0ij=sigma(itypi,itypj) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj))) - - if (sss.lt.1.0d0) then - -C Calculate angle-dependent terms of energy and contributions to their -C derivatives. - call sc_angular - sigsq=1.0D0/sigsq - sig=sig0ij*dsqrt(sigsq) - rij_shift=1.0D0/rij-sig+sig0ij -c for diagnostics; uncomment -c rij_shift=1.2*sig0ij -C I hate to put IF's in the loops, but here don't have another choice!!!! - if (rij_shift.le.0.0D0) then - evdw=1.0D20 -cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') -cd & restyp(itypi),i,restyp(itypj),j, -cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) - return - endif - sigder=-sig*sigsq -c--------------------------------------------------------------- - rij_shift=1.0D0/rij_shift - fac=rij_shift**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt -c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt, -c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2 - evdwij=evdwij*eps2rt*eps3rt -#ifdef TSCSC - if (bb(itypi,itypj).gt.0) then - evdw_p=evdw_p+evdwij*(1.0d0-sss) - else - evdw_m=evdw_m+evdwij*(1.0d0-sss) - endif -#else - evdw=evdw+evdwij*(1.0d0-sss) -#endif - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) - write (iout,'(2(a3,i3,2x),17(0pf7.3))') - & restyp(itypi),i,restyp(itypj),j, - & epsi,sigm,chi1,chi2,chip1,chip2, - & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, - & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, - & evdwij - endif - - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw',i,j,evdwij - -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij)*rij_shift - sigder=fac*sigder - fac=rij*fac -c fac=0.0d0 -C Calculate the radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate angular part of the gradient. -#ifdef TSCSC - if (bb(itypi,itypj).gt.0) then - call sc_grad_scale_T(1.0d0-sss) - else - call sc_grad_scale(1.0d0-sss) - endif -#else - call sc_grad_scale(1.0d0-sss) -#endif - endif - enddo ! j - enddo ! iint - enddo ! i -c write (iout,*) "Number of loop steps in EGB:",ind -cccc energy_dec=.false. - return - end -C----------------------------------------------------------------------------- - subroutine egb_short(evdw,evdw_p,evdw_m) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Gay-Berne potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - include 'COMMON.CONTROL' - logical lprn - evdw=0.0D0 - evdw_p=0.0D0 - evdw_m=0.0D0 -ccccc energy_dec=.false. -c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - lprn=.false. -c if (icall.eq.0) lprn=.false. - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(i+nres) -c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres) -c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(j+nres) -c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv, -c & 1.0d0/vbld(j+nres) -c write (iout,*) "i",i," j", j," itype",itype(i),itype(j) - sig0ij=sigma(itypi,itypj) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj))) - - if (sss.gt.0.0d0) then - -C Calculate angle-dependent terms of energy and contributions to their -C derivatives. - call sc_angular - sigsq=1.0D0/sigsq - sig=sig0ij*dsqrt(sigsq) - rij_shift=1.0D0/rij-sig+sig0ij -c for diagnostics; uncomment -c rij_shift=1.2*sig0ij -C I hate to put IF's in the loops, but here don't have another choice!!!! - if (rij_shift.le.0.0D0) then - evdw=1.0D20 -cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') -cd & restyp(itypi),i,restyp(itypj),j, -cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) - return - endif - sigder=-sig*sigsq -c--------------------------------------------------------------- - rij_shift=1.0D0/rij_shift - fac=rij_shift**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt -c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt, -c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2 - evdwij=evdwij*eps2rt*eps3rt -#ifdef TSCSC - if (bb(itypi,itypj).gt.0) then - evdw_p=evdw_p+evdwij*sss - else - evdw_m=evdw_m+evdwij*sss - endif -#else - evdw=evdw+evdwij*sss -#endif - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) - write (iout,'(2(a3,i3,2x),17(0pf7.3))') - & restyp(itypi),i,restyp(itypj),j, - & epsi,sigm,chi1,chi2,chip1,chip2, - & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, - & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, - & evdwij - endif - - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw',i,j,evdwij - -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij)*rij_shift - sigder=fac*sigder - fac=rij*fac -c fac=0.0d0 -C Calculate the radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate angular part of the gradient. -#ifdef TSCSC - if (bb(itypi,itypj).gt.0) then - call sc_grad_scale_T(sss) - else - call sc_grad_scale(sss) - endif -#else - call sc_grad_scale(sss) -#endif - endif - enddo ! j - enddo ! iint - enddo ! i -c write (iout,*) "Number of loop steps in EGB:",ind -cccc energy_dec=.false. - return - end -C----------------------------------------------------------------------------- - subroutine egbv_long(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Gay-Berne-Vorobjev potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - common /srutu/ icall - logical lprn - evdw=0.0D0 -c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - lprn=.false. -c if (icall.eq.0) lprn=.true. - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(i+nres) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(j+nres) - sig0ij=sigma(itypi,itypj) - r0ij=r0(itypi,itypj) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj))) - - if (sss.lt.1.0d0) then - -C Calculate angle-dependent terms of energy and contributions to their -C derivatives. - call sc_angular - sigsq=1.0D0/sigsq - sig=sig0ij*dsqrt(sigsq) - rij_shift=1.0D0/rij-sig+r0ij -C I hate to put IF's in the loops, but here don't have another choice!!!! - if (rij_shift.le.0.0D0) then - evdw=1.0D20 - return - endif - sigder=-sig*sigsq -c--------------------------------------------------------------- - rij_shift=1.0D0/rij_shift - fac=rij_shift**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt - fac_augm=rrij**expon - e_augm=augm(itypi,itypj)*fac_augm - evdwij=evdwij*eps2rt*eps3rt - evdw=evdw+(evdwij+e_augm)*(1.0d0-sss) - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) - write (iout,'(2(a3,i3,2x),17(0pf7.3))') - & restyp(itypi),i,restyp(itypj),j, - & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0), - & chi1,chi2,chip1,chip2, - & eps1,eps2rt**2,eps3rt**2, - & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, - & evdwij+e_augm - endif -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij)*rij_shift - sigder=fac*sigder - fac=rij*fac-2*expon*rrij*e_augm -C Calculate the radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate angular part of the gradient. - call sc_grad_scale(1.0d0-sss) - endif - enddo ! j - enddo ! iint - enddo ! i - end -C----------------------------------------------------------------------------- - subroutine egbv_short(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Gay-Berne-Vorobjev potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - common /srutu/ icall - logical lprn - evdw=0.0D0 -c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - lprn=.false. -c if (icall.eq.0) lprn=.true. - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(i+nres) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(j+nres) - sig0ij=sigma(itypi,itypj) - r0ij=r0(itypi,itypj) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - - sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj))) - - if (sss.gt.0.0d0) then - -C Calculate angle-dependent terms of energy and contributions to their -C derivatives. - call sc_angular - sigsq=1.0D0/sigsq - sig=sig0ij*dsqrt(sigsq) - rij_shift=1.0D0/rij-sig+r0ij -C I hate to put IF's in the loops, but here don't have another choice!!!! - if (rij_shift.le.0.0D0) then - evdw=1.0D20 - return - endif - sigder=-sig*sigsq -c--------------------------------------------------------------- - rij_shift=1.0D0/rij_shift - fac=rij_shift**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt - fac_augm=rrij**expon - e_augm=augm(itypi,itypj)*fac_augm - evdwij=evdwij*eps2rt*eps3rt - evdw=evdw+(evdwij+e_augm)*sss - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) - write (iout,'(2(a3,i3,2x),17(0pf7.3))') - & restyp(itypi),i,restyp(itypj),j, - & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0), - & chi1,chi2,chip1,chip2, - & eps1,eps2rt**2,eps3rt**2, - & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, - & evdwij+e_augm - endif -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij)*rij_shift - sigder=fac*sigder - fac=rij*fac-2*expon*rrij*e_augm -C Calculate the radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate angular part of the gradient. - call sc_grad_scale(sss) - endif - enddo ! j - enddo ! iint - enddo ! i - end -C---------------------------------------------------------------------------- - subroutine sc_grad_scale(scalfac) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.CALC' - include 'COMMON.IOUNITS' - double precision dcosom1(3),dcosom2(3) - double precision scalfac - eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1 - eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2 - eom12=evdwij*eps1_om12+eps2der*eps2rt_om12 - & -2.0D0*alf12*eps3der+sigder*sigsq_om12 -c diagnostics only -c eom1=0.0d0 -c eom2=0.0d0 -c eom12=evdwij*eps1_om12 -c end diagnostics -c write (iout,*) "eps2der",eps2der," eps3der",eps3der, -c & " sigder",sigder -c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12 -c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12 - do k=1,3 - dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k)) - dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k)) - enddo - do k=1,3 - gg(k)=(gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k))*scalfac - enddo -c write (iout,*) "gg",(gg(k),k=1,3) - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) - & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*scalfac - gvdwx(k,j)=gvdwx(k,j)+gg(k) - & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) - & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv*scalfac -c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) -c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv -c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) -c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv - enddo -C -C Calculate the components of the gradient in DC and X -C - do l=1,3 - gvdwc(l,i)=gvdwc(l,i)-gg(l) - gvdwc(l,j)=gvdwc(l,j)+gg(l) - enddo - return - end -C---------------------------------------------------------------------------- - subroutine sc_grad_scale_T(scalfac) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.CALC' - include 'COMMON.IOUNITS' - double precision dcosom1(3),dcosom2(3) - double precision scalfac - eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1 - eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2 - eom12=evdwij*eps1_om12+eps2der*eps2rt_om12 - & -2.0D0*alf12*eps3der+sigder*sigsq_om12 -c diagnostics only -c eom1=0.0d0 -c eom2=0.0d0 -c eom12=evdwij*eps1_om12 -c end diagnostics -c write (iout,*) "eps2der",eps2der," eps3der",eps3der, -c & " sigder",sigder -c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12 -c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12 - do k=1,3 - dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k)) - dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k)) - enddo - do k=1,3 - gg(k)=(gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k))*scalfac - enddo -c write (iout,*) "gg",(gg(k),k=1,3) - do k=1,3 - gvdwxT(k,i)=gvdwxT(k,i)-gg(k) - & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) - & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*scalfac - gvdwxT(k,j)=gvdwxT(k,j)+gg(k) - & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) - & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv*scalfac -c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) -c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv -c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) -c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv - enddo -C -C Calculate the components of the gradient in DC and X -C - do l=1,3 - gvdwcT(l,i)=gvdwcT(l,i)-gg(l) - gvdwcT(l,j)=gvdwcT(l,j)+gg(l) - enddo - return - end - -C-------------------------------------------------------------------------- - subroutine eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4) -C -C This subroutine calculates the average interaction energy and its gradient -C in the virtual-bond vectors between non-adjacent peptide groups, based on -C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715. -C The potential depends both on the distance of peptide-group centers and on -C the orientation of the CA-CA virtual bonds. -C - implicit real*8 (a-h,o-z) -#ifdef MPI - include 'mpif.h' -#endif - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VECTORS' - include 'COMMON.FFIELD' - include 'COMMON.TIME1' - dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), - & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) - double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), - & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4) - common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, - & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi, - & num_conti,j1,j2 -c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions -#ifdef MOMENT - double precision scal_el /1.0d0/ -#else - double precision scal_el /0.5d0/ -#endif -C 12/13/98 -C 13-go grudnia roku pamietnego... - double precision unmat(3,3) /1.0d0,0.0d0,0.0d0, - & 0.0d0,1.0d0,0.0d0, - & 0.0d0,0.0d0,1.0d0/ -cd write(iout,*) 'In EELEC' -cd do i=1,nloctyp -cd write(iout,*) 'Type',i -cd write(iout,*) 'B1',B1(:,i) -cd write(iout,*) 'B2',B2(:,i) -cd write(iout,*) 'CC',CC(:,:,i) -cd write(iout,*) 'DD',DD(:,:,i) -cd write(iout,*) 'EE',EE(:,:,i) -cd enddo -cd call check_vecgrad -cd stop - if (icheckgrad.eq.1) then - do i=1,nres-1 - fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i))) - do k=1,3 - dc_norm(k,i)=dc(k,i)*fac - enddo -c write (iout,*) 'i',i,' fac',fac - enddo - endif - if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 - & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or. - & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then -c call vec_and_deriv -#ifdef TIMING - time01=MPI_Wtime() -#endif - call set_matrices -#ifdef TIMING - time_mat=time_mat+MPI_Wtime()-time01 -#endif - endif -cd do i=1,nres-1 -cd write (iout,*) 'i=',i -cd do k=1,3 -cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i) -cd enddo -cd do k=1,3 -cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)') -cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3) -cd enddo -cd enddo - t_eelecij=0.0d0 - ees=0.0D0 - evdw1=0.0D0 - eel_loc=0.0d0 - eello_turn3=0.0d0 - eello_turn4=0.0d0 - ind=0 - do i=1,nres - num_cont_hb(i)=0 - enddo -cd print '(a)','Enter EELEC' -cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e - do i=1,nres - gel_loc_loc(i)=0.0d0 - gcorr_loc(i)=0.0d0 - enddo -c -c -c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms -C -C Loop over i,i+2 and i,i+3 pairs of the peptide groups -C - do i=iturn3_start,iturn3_end - dxi=dc(1,i) - dyi=dc(2,i) - dzi=dc(3,i) - dx_normi=dc_norm(1,i) - dy_normi=dc_norm(2,i) - dz_normi=dc_norm(3,i) - xmedi=c(1,i)+0.5d0*dxi - ymedi=c(2,i)+0.5d0*dyi - zmedi=c(3,i)+0.5d0*dzi - num_conti=0 - call eelecij_scale(i,i+2,ees,evdw1,eel_loc) - if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3) - num_cont_hb(i)=num_conti - enddo - do i=iturn4_start,iturn4_end - dxi=dc(1,i) - dyi=dc(2,i) - dzi=dc(3,i) - dx_normi=dc_norm(1,i) - dy_normi=dc_norm(2,i) - dz_normi=dc_norm(3,i) - xmedi=c(1,i)+0.5d0*dxi - ymedi=c(2,i)+0.5d0*dyi - zmedi=c(3,i)+0.5d0*dzi - num_conti=num_cont_hb(i) - call eelecij_scale(i,i+3,ees,evdw1,eel_loc) - if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4) - num_cont_hb(i)=num_conti - enddo ! i -c -c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3 -c - do i=iatel_s,iatel_e - dxi=dc(1,i) - dyi=dc(2,i) - dzi=dc(3,i) - dx_normi=dc_norm(1,i) - dy_normi=dc_norm(2,i) - dz_normi=dc_norm(3,i) - xmedi=c(1,i)+0.5d0*dxi - ymedi=c(2,i)+0.5d0*dyi - zmedi=c(3,i)+0.5d0*dzi -c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) - num_conti=num_cont_hb(i) - do j=ielstart(i),ielend(i) - call eelecij_scale(i,j,ees,evdw1,eel_loc) - enddo ! j - num_cont_hb(i)=num_conti - enddo ! i -c write (iout,*) "Number of loop steps in EELEC:",ind -cd do i=1,nres -cd write (iout,'(i3,3f10.5,5x,3f10.5)') -cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i) -cd enddo -c 12/7/99 Adam eello_turn3 will be considered as a separate energy term -ccc eel_loc=eel_loc+eello_turn3 -cd print *,"Processor",fg_rank," t_eelecij",t_eelecij - return - end -C------------------------------------------------------------------------------- - subroutine eelecij_scale(i,j,ees,evdw1,eel_loc) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.CONTROL' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VECTORS' - include 'COMMON.FFIELD' - include 'COMMON.TIME1' - dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), - & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) - double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), - & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4) - common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, - & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi, - & num_conti,j1,j2 -c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions -#ifdef MOMENT - double precision scal_el /1.0d0/ -#else - double precision scal_el /0.5d0/ -#endif -C 12/13/98 -C 13-go grudnia roku pamietnego... - double precision unmat(3,3) /1.0d0,0.0d0,0.0d0, - & 0.0d0,1.0d0,0.0d0, - & 0.0d0,0.0d0,1.0d0/ -c time00=MPI_Wtime() -cd write (iout,*) "eelecij",i,j - ind=ind+1 - iteli=itel(i) - itelj=itel(j) - if (j.eq.i+2 .and. itelj.eq.2) iteli=2 - aaa=app(iteli,itelj) - bbb=bpp(iteli,itelj) - ael6i=ael6(iteli,itelj) - ael3i=ael3(iteli,itelj) - dxj=dc(1,j) - dyj=dc(2,j) - dzj=dc(3,j) - dx_normj=dc_norm(1,j) - dy_normj=dc_norm(2,j) - dz_normj=dc_norm(3,j) - xj=c(1,j)+0.5D0*dxj-xmedi - yj=c(2,j)+0.5D0*dyj-ymedi - zj=c(3,j)+0.5D0*dzj-zmedi - rij=xj*xj+yj*yj+zj*zj - rrmij=1.0D0/rij - rij=dsqrt(rij) - rmij=1.0D0/rij -c For extracting the short-range part of Evdwpp - sss=sscale(rij/rpp(iteli,itelj)) - - r3ij=rrmij*rmij - r6ij=r3ij*r3ij - cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj - cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij - cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij - fac=cosa-3.0D0*cosb*cosg - ev1=aaa*r6ij*r6ij -c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions - if (j.eq.i+2) ev1=scal_el*ev1 - ev2=bbb*r6ij - fac3=ael6i*r6ij - fac4=ael3i*r3ij - evdwij=ev1+ev2 - el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)) - el2=fac4*fac - eesij=el1+el2 -C 12/26/95 - for the evaluation of multi-body H-bonding interactions - ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg) - ees=ees+eesij - evdw1=evdw1+evdwij*(1.0d0-sss) -cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)') -cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i, -cd & 1.0D0/dsqrt(rrmij),evdwij,eesij, -cd & xmedi,ymedi,zmedi,xj,yj,zj - - if (energy_dec) then - write (iout,'(a6,2i5,0pf7.3,f7.3)') 'evdw1',i,j,evdwij,sss - write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij - endif - -C -C Calculate contributions to the Cartesian gradient. -C -#ifdef SPLITELE - facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss) - facel=-3*rrmij*(el1+eesij) - fac1=fac - erij(1)=xj*rmij - erij(2)=yj*rmij - erij(3)=zj*rmij -* -* Radial derivatives. First process both termini of the fragment (i,j) -* - ggg(1)=facel*xj - ggg(2)=facel*yj - ggg(3)=facel*zj -c do k=1,3 -c ghalf=0.5D0*ggg(k) -c gelc(k,i)=gelc(k,i)+ghalf -c gelc(k,j)=gelc(k,j)+ghalf -c enddo -c 9/28/08 AL Gradient compotents will be summed only at the end - do k=1,3 - gelc_long(k,j)=gelc_long(k,j)+ggg(k) - gelc_long(k,i)=gelc_long(k,i)-ggg(k) - enddo -* -* Loop over residues i+1 thru j-1. -* -cgrad do k=i+1,j-1 -cgrad do l=1,3 -cgrad gelc(l,k)=gelc(l,k)+ggg(l) -cgrad enddo -cgrad enddo - ggg(1)=facvdw*xj - ggg(2)=facvdw*yj - ggg(3)=facvdw*zj -c do k=1,3 -c ghalf=0.5D0*ggg(k) -c gvdwpp(k,i)=gvdwpp(k,i)+ghalf -c gvdwpp(k,j)=gvdwpp(k,j)+ghalf -c enddo -c 9/28/08 AL Gradient compotents will be summed only at the end - do k=1,3 - gvdwpp(k,j)=gvdwpp(k,j)+ggg(k) - gvdwpp(k,i)=gvdwpp(k,i)-ggg(k) - enddo -* -* Loop over residues i+1 thru j-1. -* -cgrad do k=i+1,j-1 -cgrad do l=1,3 -cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l) -cgrad enddo -cgrad enddo -#else - facvdw=ev1+evdwij*(1.0d0-sss) - facel=el1+eesij - fac1=fac - fac=-3*rrmij*(facvdw+facvdw+facel) - erij(1)=xj*rmij - erij(2)=yj*rmij - erij(3)=zj*rmij -* -* Radial derivatives. First process both termini of the fragment (i,j) -* - ggg(1)=fac*xj - ggg(2)=fac*yj - ggg(3)=fac*zj -c do k=1,3 -c ghalf=0.5D0*ggg(k) -c gelc(k,i)=gelc(k,i)+ghalf -c gelc(k,j)=gelc(k,j)+ghalf -c enddo -c 9/28/08 AL Gradient compotents will be summed only at the end - do k=1,3 - gelc_long(k,j)=gelc(k,j)+ggg(k) - gelc_long(k,i)=gelc(k,i)-ggg(k) - enddo -* -* Loop over residues i+1 thru j-1. -* -cgrad do k=i+1,j-1 -cgrad do l=1,3 -cgrad gelc(l,k)=gelc(l,k)+ggg(l) -cgrad enddo -cgrad enddo -c 9/28/08 AL Gradient compotents will be summed only at the end - ggg(1)=facvdw*xj - ggg(2)=facvdw*yj - ggg(3)=facvdw*zj - do k=1,3 - gvdwpp(k,j)=gvdwpp(k,j)+ggg(k) - gvdwpp(k,i)=gvdwpp(k,i)-ggg(k) - enddo -#endif -* -* Angular part -* - ecosa=2.0D0*fac3*fac1+fac4 - fac4=-3.0D0*fac4 - fac3=-6.0D0*fac3 - ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4) - ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4) - do k=1,3 - dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb) - dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg) - enddo -cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3), -cd & (dcosg(k),k=1,3) - do k=1,3 - ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k) - enddo -c do k=1,3 -c ghalf=0.5D0*ggg(k) -c gelc(k,i)=gelc(k,i)+ghalf -c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) -c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) -c gelc(k,j)=gelc(k,j)+ghalf -c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) -c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) -c enddo -cgrad do k=i+1,j-1 -cgrad do l=1,3 -cgrad gelc(l,k)=gelc(l,k)+ggg(l) -cgrad enddo -cgrad enddo - do k=1,3 - gelc(k,i)=gelc(k,i) - & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) - & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) - gelc(k,j)=gelc(k,j) - & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) - & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) - gelc_long(k,j)=gelc_long(k,j)+ggg(k) - gelc_long(k,i)=gelc_long(k,i)-ggg(k) - enddo - IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 - & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 - & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN -C -C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction -C energy of a peptide unit is assumed in the form of a second-order -C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al. -C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms -C are computed for EVERY pair of non-contiguous peptide groups. -C - if (j.lt.nres-1) then - j1=j+1 - j2=j-1 - else - j1=j-1 - j2=j-2 - endif - kkk=0 - do k=1,2 - do l=1,2 - kkk=kkk+1 - muij(kkk)=mu(k,i)*mu(l,j) - enddo - enddo -cd write (iout,*) 'EELEC: i',i,' j',j -cd write (iout,*) 'j',j,' j1',j1,' j2',j2 -cd write(iout,*) 'muij',muij - ury=scalar(uy(1,i),erij) - urz=scalar(uz(1,i),erij) - vry=scalar(uy(1,j),erij) - vrz=scalar(uz(1,j),erij) - a22=scalar(uy(1,i),uy(1,j))-3*ury*vry - a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz - a32=scalar(uz(1,i),uy(1,j))-3*urz*vry - a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz - fac=dsqrt(-ael6i)*r3ij - a22=a22*fac - a23=a23*fac - a32=a32*fac - a33=a33*fac -cd write (iout,'(4i5,4f10.5)') -cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33 -cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij -cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i), -cd & uy(:,j),uz(:,j) -cd write (iout,'(4f10.5)') -cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)), -cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j)) -cd write (iout,'(4f10.5)') ury,urz,vry,vrz -cd write (iout,'(9f10.5/)') -cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij -C Derivatives of the elements of A in virtual-bond vectors - call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1)) - do k=1,3 - uryg(k,1)=scalar(erder(1,k),uy(1,i)) - uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1)) - uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1)) - urzg(k,1)=scalar(erder(1,k),uz(1,i)) - urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1)) - urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1)) - vryg(k,1)=scalar(erder(1,k),uy(1,j)) - vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1)) - vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1)) - vrzg(k,1)=scalar(erder(1,k),uz(1,j)) - vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1)) - vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1)) - enddo -C Compute radial contributions to the gradient - facr=-3.0d0*rrmij - a22der=a22*facr - a23der=a23*facr - a32der=a32*facr - a33der=a33*facr - agg(1,1)=a22der*xj - agg(2,1)=a22der*yj - agg(3,1)=a22der*zj - agg(1,2)=a23der*xj - agg(2,2)=a23der*yj - agg(3,2)=a23der*zj - agg(1,3)=a32der*xj - agg(2,3)=a32der*yj - agg(3,3)=a32der*zj - agg(1,4)=a33der*xj - agg(2,4)=a33der*yj - agg(3,4)=a33der*zj -C Add the contributions coming from er - fac3=-3.0d0*fac - do k=1,3 - agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury) - agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury) - agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz) - agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz) - enddo - do k=1,3 -C Derivatives in DC(i) -cgrad ghalf1=0.5d0*agg(k,1) -cgrad ghalf2=0.5d0*agg(k,2) -cgrad ghalf3=0.5d0*agg(k,3) -cgrad ghalf4=0.5d0*agg(k,4) - aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j)) - & -3.0d0*uryg(k,2)*vry)!+ghalf1 - aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j)) - & -3.0d0*uryg(k,2)*vrz)!+ghalf2 - aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j)) - & -3.0d0*urzg(k,2)*vry)!+ghalf3 - aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j)) - & -3.0d0*urzg(k,2)*vrz)!+ghalf4 -C Derivatives in DC(i+1) - aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j)) - & -3.0d0*uryg(k,3)*vry)!+agg(k,1) - aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j)) - & -3.0d0*uryg(k,3)*vrz)!+agg(k,2) - aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j)) - & -3.0d0*urzg(k,3)*vry)!+agg(k,3) - aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j)) - & -3.0d0*urzg(k,3)*vrz)!+agg(k,4) -C Derivatives in DC(j) - aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i)) - & -3.0d0*vryg(k,2)*ury)!+ghalf1 - aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i)) - & -3.0d0*vrzg(k,2)*ury)!+ghalf2 - aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i)) - & -3.0d0*vryg(k,2)*urz)!+ghalf3 - aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i)) - & -3.0d0*vrzg(k,2)*urz)!+ghalf4 -C Derivatives in DC(j+1) or DC(nres-1) - aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i)) - & -3.0d0*vryg(k,3)*ury) - aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i)) - & -3.0d0*vrzg(k,3)*ury) - aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i)) - & -3.0d0*vryg(k,3)*urz) - aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i)) - & -3.0d0*vrzg(k,3)*urz) -cgrad if (j.eq.nres-1 .and. i.lt.j-2) then -cgrad do l=1,4 -cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l) -cgrad enddo -cgrad endif - enddo - acipa(1,1)=a22 - acipa(1,2)=a23 - acipa(2,1)=a32 - acipa(2,2)=a33 - a22=-a22 - a23=-a23 - do l=1,2 - do k=1,3 - agg(k,l)=-agg(k,l) - aggi(k,l)=-aggi(k,l) - aggi1(k,l)=-aggi1(k,l) - aggj(k,l)=-aggj(k,l) - aggj1(k,l)=-aggj1(k,l) - enddo - enddo - if (j.lt.nres-1) then - a22=-a22 - a32=-a32 - do l=1,3,2 - do k=1,3 - agg(k,l)=-agg(k,l) - aggi(k,l)=-aggi(k,l) - aggi1(k,l)=-aggi1(k,l) - aggj(k,l)=-aggj(k,l) - aggj1(k,l)=-aggj1(k,l) - enddo - enddo - else - a22=-a22 - a23=-a23 - a32=-a32 - a33=-a33 - do l=1,4 - do k=1,3 - agg(k,l)=-agg(k,l) - aggi(k,l)=-aggi(k,l) - aggi1(k,l)=-aggi1(k,l) - aggj(k,l)=-aggj(k,l) - aggj1(k,l)=-aggj1(k,l) - enddo - enddo - endif - ENDIF ! WCORR - IF (wel_loc.gt.0.0d0) THEN -C Contribution to the local-electrostatic energy coming from the i-j pair - eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3) - & +a33*muij(4) -cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij - - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'eelloc',i,j,eel_loc_ij - - eel_loc=eel_loc+eel_loc_ij -C Partial derivatives in virtual-bond dihedral angles gamma - if (i.gt.1) - & gel_loc_loc(i-1)=gel_loc_loc(i-1)+ - & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j) - & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j) - gel_loc_loc(j-1)=gel_loc_loc(j-1)+ - & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j) - & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j) -C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2) - do l=1,3 - ggg(l)=agg(l,1)*muij(1)+ - & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4) - gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l) - gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l) -cgrad ghalf=0.5d0*ggg(l) -cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf -cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf - enddo -cgrad do k=i+1,j2 -cgrad do l=1,3 -cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l) -cgrad enddo -cgrad enddo -C Remaining derivatives of eello - do l=1,3 - gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+ - & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4) - gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+ - & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4) - gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+ - & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4) - gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+ - & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4) - enddo - ENDIF -C Change 12/26/95 to calculate four-body contributions to H-bonding energy -c if (j.gt.i+1 .and. num_conti.le.maxconts) then - if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0 - & .and. num_conti.le.maxconts) then -c write (iout,*) i,j," entered corr" -C -C Calculate the contact function. The ith column of the array JCONT will -C contain the numbers of atoms that make contacts with the atom I (of numbers -C greater than I). The arrays FACONT and GACONT will contain the values of -C the contact function and its derivative. -c r0ij=1.02D0*rpp(iteli,itelj) -c r0ij=1.11D0*rpp(iteli,itelj) - r0ij=2.20D0*rpp(iteli,itelj) -c r0ij=1.55D0*rpp(iteli,itelj) - call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont) - if (fcont.gt.0.0D0) then - num_conti=num_conti+1 - if (num_conti.gt.maxconts) then - write (iout,*) 'WARNING - max. # of contacts exceeded;', - & ' will skip next contacts for this conf.' - else - jcont_hb(num_conti,i)=j -cd write (iout,*) "i",i," j",j," num_conti",num_conti, -cd & " jcont_hb",jcont_hb(num_conti,i) - IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. - & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN -C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el -C terms. - d_cont(num_conti,i)=rij -cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij -C --- Electrostatic-interaction matrix --- - a_chuj(1,1,num_conti,i)=a22 - a_chuj(1,2,num_conti,i)=a23 - a_chuj(2,1,num_conti,i)=a32 - a_chuj(2,2,num_conti,i)=a33 -C --- Gradient of rij - do kkk=1,3 - grij_hb_cont(kkk,num_conti,i)=erij(kkk) - enddo - kkll=0 - do k=1,2 - do l=1,2 - kkll=kkll+1 - do m=1,3 - a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll) - a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll) - a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll) - a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll) - a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll) - enddo - enddo - enddo - ENDIF - IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN -C Calculate contact energies - cosa4=4.0D0*cosa - wij=cosa-3.0D0*cosb*cosg - cosbg1=cosb+cosg - cosbg2=cosb-cosg -c fac3=dsqrt(-ael6i)/r0ij**3 - fac3=dsqrt(-ael6i)*r3ij -c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1) - ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1 - if (ees0tmp.gt.0) then - ees0pij=dsqrt(ees0tmp) - else - ees0pij=0 - endif -c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2) - ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2 - if (ees0tmp.gt.0) then - ees0mij=dsqrt(ees0tmp) - else - ees0mij=0 - endif -c ees0mij=0.0D0 - ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij) - ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij) -C Diagnostics. Comment out or remove after debugging! -c ees0p(num_conti,i)=0.5D0*fac3*ees0pij -c ees0m(num_conti,i)=0.5D0*fac3*ees0mij -c ees0m(num_conti,i)=0.0D0 -C End diagnostics. -c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij, -c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont -C Angular derivatives of the contact function - ees0pij1=fac3/ees0pij - ees0mij1=fac3/ees0mij - fac3p=-3.0D0*fac3*rrmij - ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij) - ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij) -c ees0mij1=0.0D0 - ecosa1= ees0pij1*( 1.0D0+0.5D0*wij) - ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1) - ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1) - ecosa2= ees0mij1*(-1.0D0+0.5D0*wij) - ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2) - ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2) - ecosap=ecosa1+ecosa2 - ecosbp=ecosb1+ecosb2 - ecosgp=ecosg1+ecosg2 - ecosam=ecosa1-ecosa2 - ecosbm=ecosb1-ecosb2 - ecosgm=ecosg1-ecosg2 -C Diagnostics -c ecosap=ecosa1 -c ecosbp=ecosb1 -c ecosgp=ecosg1 -c ecosam=0.0D0 -c ecosbm=0.0D0 -c ecosgm=0.0D0 -C End diagnostics - facont_hb(num_conti,i)=fcont - fprimcont=fprimcont/rij -cd facont_hb(num_conti,i)=1.0D0 -C Following line is for diagnostics. -cd fprimcont=0.0D0 - do k=1,3 - dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb) - dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg) - enddo - do k=1,3 - gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k) - gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k) - enddo - gggp(1)=gggp(1)+ees0pijp*xj - gggp(2)=gggp(2)+ees0pijp*yj - gggp(3)=gggp(3)+ees0pijp*zj - gggm(1)=gggm(1)+ees0mijp*xj - gggm(2)=gggm(2)+ees0mijp*yj - gggm(3)=gggm(3)+ees0mijp*zj -C Derivatives due to the contact function - gacont_hbr(1,num_conti,i)=fprimcont*xj - gacont_hbr(2,num_conti,i)=fprimcont*yj - gacont_hbr(3,num_conti,i)=fprimcont*zj - do k=1,3 -c -c 10/24/08 cgrad and ! comments indicate the parts of the code removed -c following the change of gradient-summation algorithm. -c -cgrad ghalfp=0.5D0*gggp(k) -cgrad ghalfm=0.5D0*gggm(k) - gacontp_hb1(k,num_conti,i)=!ghalfp - & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i)) - & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) - gacontp_hb2(k,num_conti,i)=!ghalfp - & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j)) - & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) - gacontp_hb3(k,num_conti,i)=gggp(k) - gacontm_hb1(k,num_conti,i)=!ghalfm - & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i)) - & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) - gacontm_hb2(k,num_conti,i)=!ghalfm - & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j)) - & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) - gacontm_hb3(k,num_conti,i)=gggm(k) - enddo - ENDIF ! wcorr - endif ! num_conti.le.maxconts - endif ! fcont.gt.0 - endif ! j.gt.i+1 - if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then - do k=1,4 - do l=1,3 - ghalf=0.5d0*agg(l,k) - aggi(l,k)=aggi(l,k)+ghalf - aggi1(l,k)=aggi1(l,k)+agg(l,k) - aggj(l,k)=aggj(l,k)+ghalf - enddo - enddo - if (j.eq.nres-1 .and. i.lt.j-2) then - do k=1,4 - do l=1,3 - aggj1(l,k)=aggj1(l,k)+agg(l,k) - enddo - enddo - endif - endif -c t_eelecij=t_eelecij+MPI_Wtime()-time00 - return - end -C----------------------------------------------------------------------- - subroutine evdwpp_short(evdw1) -C -C Compute Evdwpp -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VECTORS' - include 'COMMON.FFIELD' - dimension ggg(3) -c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions -#ifdef MOMENT - double precision scal_el /1.0d0/ -#else - double precision scal_el /0.5d0/ -#endif - evdw1=0.0D0 -c write (iout,*) "iatel_s_vdw",iatel_s_vdw, -c & " iatel_e_vdw",iatel_e_vdw - call flush(iout) - do i=iatel_s_vdw,iatel_e_vdw - dxi=dc(1,i) - dyi=dc(2,i) - dzi=dc(3,i) - dx_normi=dc_norm(1,i) - dy_normi=dc_norm(2,i) - dz_normi=dc_norm(3,i) - xmedi=c(1,i)+0.5d0*dxi - ymedi=c(2,i)+0.5d0*dyi - zmedi=c(3,i)+0.5d0*dzi - num_conti=0 -c write (iout,*) 'i',i,' ielstart',ielstart_vdw(i), -c & ' ielend',ielend_vdw(i) - call flush(iout) - do j=ielstart_vdw(i),ielend_vdw(i) - ind=ind+1 - iteli=itel(i) - itelj=itel(j) - if (j.eq.i+2 .and. itelj.eq.2) iteli=2 - aaa=app(iteli,itelj) - bbb=bpp(iteli,itelj) - dxj=dc(1,j) - dyj=dc(2,j) - dzj=dc(3,j) - dx_normj=dc_norm(1,j) - dy_normj=dc_norm(2,j) - dz_normj=dc_norm(3,j) - xj=c(1,j)+0.5D0*dxj-xmedi - yj=c(2,j)+0.5D0*dyj-ymedi - zj=c(3,j)+0.5D0*dzj-zmedi - rij=xj*xj+yj*yj+zj*zj - rrmij=1.0D0/rij - rij=dsqrt(rij) - sss=sscale(rij/rpp(iteli,itelj)) - if (sss.gt.0.0d0) then - rmij=1.0D0/rij - r3ij=rrmij*rmij - r6ij=r3ij*r3ij - ev1=aaa*r6ij*r6ij -c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions - if (j.eq.i+2) ev1=scal_el*ev1 - ev2=bbb*r6ij - evdwij=ev1+ev2 - if (energy_dec) then - write (iout,'(a6,2i5,0pf7.3,f7.3)') 'evdw1',i,j,evdwij,sss - endif - evdw1=evdw1+evdwij*sss -C -C Calculate contributions to the Cartesian gradient. -C - facvdw=-6*rrmij*(ev1+evdwij)*sss - ggg(1)=facvdw*xj - ggg(2)=facvdw*yj - ggg(3)=facvdw*zj - do k=1,3 - gvdwpp(k,j)=gvdwpp(k,j)+ggg(k) - gvdwpp(k,i)=gvdwpp(k,i)-ggg(k) - enddo - endif - enddo ! j - enddo ! i - return - end -C----------------------------------------------------------------------------- - subroutine escp_long(evdw2,evdw2_14) -C -C This subroutine calculates the excluded-volume interaction energy between -C peptide-group centers and side chains and its gradient in virtual-bond and -C side-chain vectors. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - dimension ggg(3) - evdw2=0.0D0 - evdw2_14=0.0d0 -cd print '(a)','Enter ESCP' -cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e - do i=iatscp_s,iatscp_e - iteli=itel(i) - xi=0.5D0*(c(1,i)+c(1,i+1)) - yi=0.5D0*(c(2,i)+c(2,i+1)) - zi=0.5D0*(c(3,i)+c(3,i+1)) - - do iint=1,nscp_gr(i) - - do j=iscpstart(i,iint),iscpend(i,iint) - itypj=itype(j) -C Uncomment following three lines for SC-p interactions -c xj=c(1,nres+j)-xi -c yj=c(2,nres+j)-yi -c zj=c(3,nres+j)-zi -C Uncomment following three lines for Ca-p interactions - xj=c(1,j)-xi - yj=c(2,j)-yi - zj=c(3,j)-zi - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - - sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli))) - - if (sss.lt.1.0d0) then - - fac=rrij**expon2 - e1=fac*fac*aad(itypj,iteli) - e2=fac*bad(itypj,iteli) - if (iabs(j-i) .le. 2) then - e1=scal14*e1 - e2=scal14*e2 - evdw2_14=evdw2_14+(e1+e2)*(1.0d0-sss) - endif - evdwij=e1+e2 - evdw2=evdw2+evdwij*(1.0d0-sss) - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw2',i,j,evdwij -C -C Calculate contributions to the gradient in the virtual-bond and SC vectors. -C - fac=-(evdwij+e1)*rrij*(1.0d0-sss) - ggg(1)=xj*fac - ggg(2)=yj*fac - ggg(3)=zj*fac -C Uncomment following three lines for SC-p interactions -c do k=1,3 -c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k) -c enddo -C Uncomment following line for SC-p interactions -c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k) - do k=1,3 - gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k) - gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k) - enddo - endif - enddo - - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc_scp(j,i)=expon*gvdwc_scp(j,i) - gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i) - gradx_scp(j,i)=expon*gradx_scp(j,i) - enddo - enddo -C****************************************************************************** -C -C N O T E !!! -C -C To save time the factor EXPON has been extracted from ALL components -C of GVDWC and GRADX. Remember to multiply them by this factor before further -C use! -C -C****************************************************************************** - return - end -C----------------------------------------------------------------------------- - subroutine escp_short(evdw2,evdw2_14) -C -C This subroutine calculates the excluded-volume interaction energy between -C peptide-group centers and side chains and its gradient in virtual-bond and -C side-chain vectors. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - dimension ggg(3) - evdw2=0.0D0 - evdw2_14=0.0d0 -cd print '(a)','Enter ESCP' -cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e - do i=iatscp_s,iatscp_e - iteli=itel(i) - xi=0.5D0*(c(1,i)+c(1,i+1)) - yi=0.5D0*(c(2,i)+c(2,i+1)) - zi=0.5D0*(c(3,i)+c(3,i+1)) - - do iint=1,nscp_gr(i) - - do j=iscpstart(i,iint),iscpend(i,iint) - itypj=itype(j) -C Uncomment following three lines for SC-p interactions -c xj=c(1,nres+j)-xi -c yj=c(2,nres+j)-yi -c zj=c(3,nres+j)-zi -C Uncomment following three lines for Ca-p interactions - xj=c(1,j)-xi - yj=c(2,j)-yi - zj=c(3,j)-zi - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - - sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli))) - - if (sss.gt.0.0d0) then - - fac=rrij**expon2 - e1=fac*fac*aad(itypj,iteli) - e2=fac*bad(itypj,iteli) - if (iabs(j-i) .le. 2) then - e1=scal14*e1 - e2=scal14*e2 - evdw2_14=evdw2_14+(e1+e2)*sss - endif - evdwij=e1+e2 - evdw2=evdw2+evdwij*sss - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw2',i,j,evdwij -C -C Calculate contributions to the gradient in the virtual-bond and SC vectors. -C - fac=-(evdwij+e1)*rrij*sss - ggg(1)=xj*fac - ggg(2)=yj*fac - ggg(3)=zj*fac -C Uncomment following three lines for SC-p interactions -c do k=1,3 -c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k) -c enddo -C Uncomment following line for SC-p interactions -c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k) - do k=1,3 - gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k) - gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k) - enddo - endif - enddo - - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc_scp(j,i)=expon*gvdwc_scp(j,i) - gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i) - gradx_scp(j,i)=expon*gradx_scp(j,i) - enddo - enddo -C****************************************************************************** -C -C N O T E !!! -C -C To save time the factor EXPON has been extracted from ALL components -C of GVDWC and GRADX. Remember to multiply them by this factor before further -C use! -C -C****************************************************************************** - return - end diff --git a/source/unres/src_MD-restraints-PM/energy_p_new_barrier.F b/source/unres/src_MD-restraints-PM/energy_p_new_barrier.F deleted file mode 100644 index c598591..0000000 --- a/source/unres/src_MD-restraints-PM/energy_p_new_barrier.F +++ /dev/null @@ -1,9441 +0,0 @@ - subroutine etotal(energia) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifndef ISNAN - external proc_proc -#ifdef WINPGI -cMS$ATTRIBUTES C :: proc_proc -#endif -#endif -#ifdef MPI - include "mpif.h" - double precision weights_(n_ene) -#endif - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision energia(0:n_ene) - include 'COMMON.LOCAL' - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CONTROL' - include 'COMMON.TIME1' -#ifdef MPI -c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank, -c & " nfgtasks",nfgtasks - if (nfgtasks.gt.1) then -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif -C FG slaves call the following matching MPI_Bcast in ERGASTULUM - if (fg_rank.eq.0) then - call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR) -c print *,"Processor",myrank," BROADCAST iorder" -C FG master sets up the WEIGHTS_ array which will be broadcast to the -C FG slaves as WEIGHTS array. - weights_(1)=wsc - weights_(2)=wscp - weights_(3)=welec - weights_(4)=wcorr - weights_(5)=wcorr5 - weights_(6)=wcorr6 - weights_(7)=wel_loc - weights_(8)=wturn3 - weights_(9)=wturn4 - weights_(10)=wturn6 - weights_(11)=wang - weights_(12)=wscloc - weights_(13)=wtor - weights_(14)=wtor_d - weights_(15)=wstrain - weights_(16)=wvdwpp - weights_(17)=wbond - weights_(18)=scal14 - weights_(21)=wsccor - weights_(22)=wsct -C FG Master broadcasts the WEIGHTS_ array - call MPI_Bcast(weights_(1),n_ene, - & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) - else -C FG slaves receive the WEIGHTS array - call MPI_Bcast(weights(1),n_ene, - & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) - wsc=weights(1) - wscp=weights(2) - welec=weights(3) - wcorr=weights(4) - wcorr5=weights(5) - wcorr6=weights(6) - wel_loc=weights(7) - wturn3=weights(8) - wturn4=weights(9) - wturn6=weights(10) - wang=weights(11) - wscloc=weights(12) - wtor=weights(13) - wtor_d=weights(14) - wstrain=weights(15) - wvdwpp=weights(16) - wbond=weights(17) - scal14=weights(18) - wsccor=weights(21) - wsct=weights(22) - endif - time_Bcast=time_Bcast+MPI_Wtime()-time00 - time_Bcastw=time_Bcastw+MPI_Wtime()-time00 -c call chainbuild_cart - endif -c print *,'Processor',myrank,' calling etotal ipot=',ipot -c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct -#else -c if (modecalc.eq.12.or.modecalc.eq.14) then -c call int_from_cart1(.false.) -c endif -#endif -#ifdef TIMING -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif -#endif -C -C Compute the side-chain and electrostatic interaction energy -C - goto (101,102,103,104,105,106) ipot -C Lennard-Jones potential. - 101 call elj(evdw,evdw_p,evdw_m) -cd print '(a)','Exit ELJ' - goto 107 -C Lennard-Jones-Kihara potential (shifted). - 102 call eljk(evdw,evdw_p,evdw_m) - goto 107 -C Berne-Pechukas potential (dilated LJ, angular dependence). - 103 call ebp(evdw,evdw_p,evdw_m) - goto 107 -C Gay-Berne potential (shifted LJ, angular dependence). - 104 call egb(evdw,evdw_p,evdw_m) - goto 107 -C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence). - 105 call egbv(evdw,evdw_p,evdw_m) - goto 107 -C Soft-sphere potential - 106 call e_softsphere(evdw) -C -C Calculate electrostatic (H-bonding) energy of the main chain. -C - 107 continue -cmc -cmc Sep-06: egb takes care of dynamic ss bonds too -cmc -c if (dyn_ss) call dyn_set_nss - -c print *,"Processor",myrank," computed USCSC" -#ifdef TIMING -#ifdef MPI - time01=MPI_Wtime() -#else - time00=tcpu() -#endif -#endif - call vec_and_deriv -#ifdef TIMING -#ifdef MPI - time_vec=time_vec+MPI_Wtime()-time01 -#else - time_vec=time_vec+tcpu()-time01 -#endif -#endif -c print *,"Processor",myrank," left VEC_AND_DERIV" - if (ipot.lt.6) then -#ifdef SPLITELE - if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or. - & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 - & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 - & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then -#else - if (welec.gt.0d0.or.wel_loc.gt.0d0.or. - & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 - & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 - & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then -#endif - call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4) - else - ees=0.0d0 - evdw1=0.0d0 - eel_loc=0.0d0 - eello_turn3=0.0d0 - eello_turn4=0.0d0 - endif - else -c write (iout,*) "Soft-spheer ELEC potential" - call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3, - & eello_turn4) - endif -c print *,"Processor",myrank," computed UELEC" -C -C Calculate excluded-volume interaction energy between peptide groups -C and side chains. -C - if (ipot.lt.6) then - if(wscp.gt.0d0) then - call escp(evdw2,evdw2_14) - else - evdw2=0 - evdw2_14=0 - endif - else -c write (iout,*) "Soft-sphere SCP potential" - call escp_soft_sphere(evdw2,evdw2_14) - endif -c -c Calculate the bond-stretching energy -c - call ebond(estr) -C -C Calculate the disulfide-bridge and other energy and the contributions -C from other distance constraints. -cd print *,'Calling EHPB' - call edis(ehpb) -cd print *,'EHPB exitted succesfully.' -C -C Calculate the virtual-bond-angle energy. -C - if (wang.gt.0d0) then - call ebend(ebe) - else - ebe=0 - endif -c print *,"Processor",myrank," computed UB" -C -C Calculate the SC local energy. -C - call esc(escloc) -c print *,"Processor",myrank," computed USC" -C -C Calculate the virtual-bond torsional energy. -C -cd print *,'nterm=',nterm - if (wtor.gt.0) then - call etor(etors,edihcnstr) - else - etors=0 - edihcnstr=0 - endif - - if (constr_homology.ge.1) then - call e_modeller(ehomology_constr) - else - ehomology_constr=0 - endif - - -c write(iout,*) ehomology_constr -c print *,"Processor",myrank," computed Utor" -C -C 6/23/01 Calculate double-torsional energy -C - if (wtor_d.gt.0) then - call etor_d(etors_d) - else - etors_d=0 - endif -c print *,"Processor",myrank," computed Utord" -C -C 21/5/07 Calculate local sicdechain correlation energy -C - if (wsccor.gt.0.0d0) then - call eback_sc_corr(esccor) - else - esccor=0.0d0 - endif -c print *,"Processor",myrank," computed Usccorr" -C -C 12/1/95 Multi-body terms -C - n_corr=0 - n_corr1=0 - if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 - & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then - call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1) -cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1, -cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6 - else - ecorr=0.0d0 - ecorr5=0.0d0 - ecorr6=0.0d0 - eturn6=0.0d0 - endif - if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then - call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1) -cd write (iout,*) "multibody_hb ecorr",ecorr - endif -c print *,"Processor",myrank," computed Ucorr" -C -C If performing constraint dynamics, call the constraint energy -C after the equilibration time - if(usampl.and.totT.gt.eq_time) then - call EconstrQ - call Econstr_back - else - Uconst=0.0d0 - Uconst_back=0.0d0 - endif -#ifdef TIMING -#ifdef MPI - time_enecalc=time_enecalc+MPI_Wtime()-time00 -#else - time_enecalc=time_enecalc+tcpu()-time00 -#endif -#endif -c print *,"Processor",myrank," computed Uconstr" -#ifdef TIMING -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif -#endif -c -C Sum the energies -C - energia(1)=evdw -#ifdef SCP14 - energia(2)=evdw2-evdw2_14 - energia(18)=evdw2_14 -#else - energia(2)=evdw2 - energia(18)=0.0d0 -#endif -#ifdef SPLITELE - energia(3)=ees - energia(16)=evdw1 -#else - energia(3)=ees+evdw1 - energia(16)=0.0d0 -#endif - energia(4)=ecorr - energia(5)=ecorr5 - energia(6)=ecorr6 - energia(7)=eel_loc - energia(8)=eello_turn3 - energia(9)=eello_turn4 - energia(10)=eturn6 - energia(11)=ebe - energia(12)=escloc - energia(13)=etors - energia(14)=etors_d - energia(15)=ehpb - energia(19)=edihcnstr - energia(17)=estr - energia(20)=Uconst+Uconst_back - energia(21)=esccor - energia(22)=evdw_p - energia(23)=evdw_m - energia(24)=ehomology_constr -c print *," Processor",myrank," calls SUM_ENERGY" - call sum_energy(energia,.true.) - if (dyn_ss) call dyn_set_nss -c print *," Processor",myrank," left SUM_ENERGY" -#ifdef TIMING -#ifdef MPI - time_sumene=time_sumene+MPI_Wtime()-time00 -#else - time_sumene=time_sumene+tcpu()-time00 -#endif -#endif - return - end -c------------------------------------------------------------------------------- - subroutine sum_energy(energia,reduce) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifndef ISNAN - external proc_proc -#ifdef WINPGI -cMS$ATTRIBUTES C :: proc_proc -#endif -#endif -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision energia(0:n_ene),enebuff(0:n_ene+1) - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.CONTROL' - include 'COMMON.TIME1' - logical reduce -#ifdef MPI - if (nfgtasks.gt.1 .and. reduce) then -#ifdef DEBUG - write (iout,*) "energies before REDUCE" - call enerprint(energia) - call flush(iout) -#endif - do i=0,n_ene - enebuff(i)=energia(i) - enddo - time00=MPI_Wtime() - call MPI_Barrier(FG_COMM,IERR) - time_barrier_e=time_barrier_e+MPI_Wtime()-time00 - time00=MPI_Wtime() - call MPI_Reduce(enebuff(0),energia(0),n_ene+1, - & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) -#ifdef DEBUG - write (iout,*) "energies after REDUCE" - call enerprint(energia) - call flush(iout) -#endif - time_Reduce=time_Reduce+MPI_Wtime()-time00 - endif - if (fg_rank.eq.0) then -#endif -#ifdef TSCSC - evdw=energia(22)+wsct*energia(23) -#else - evdw=energia(1) -#endif -#ifdef SCP14 - evdw2=energia(2)+energia(18) - evdw2_14=energia(18) -#else - evdw2=energia(2) -#endif -#ifdef SPLITELE - ees=energia(3) - evdw1=energia(16) -#else - ees=energia(3) - evdw1=0.0d0 -#endif - ecorr=energia(4) - ecorr5=energia(5) - ecorr6=energia(6) - eel_loc=energia(7) - eello_turn3=energia(8) - eello_turn4=energia(9) - eturn6=energia(10) - ebe=energia(11) - escloc=energia(12) - etors=energia(13) - etors_d=energia(14) - ehpb=energia(15) - edihcnstr=energia(19) - estr=energia(17) - Uconst=energia(20) - esccor=energia(21) - ehomology_constr=energia(24) -#ifdef SPLITELE - etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1 - & +wang*ebe+wtor*etors+wscloc*escloc - & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 - & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 - & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d - & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr -#else - etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) - & +wang*ebe+wtor*etors+wscloc*escloc - & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 - & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 - & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d - & +wbond*estr+Uconst+wsccor*esccor+ehomology_constr -#endif - energia(0)=etot -c detecting NaNQ -#ifdef ISNAN -#ifdef AIX - if (isnan(etot).ne.0) energia(0)=1.0d+99 -#else - if (isnan(etot)) energia(0)=1.0d+99 -#endif -#else - i=0 -#ifdef WINPGI - idumm=proc_proc(etot,i) -#else - call proc_proc(etot,i) -#endif - if(i.eq.1)energia(0)=1.0d+99 -#endif -#ifdef MPI - endif -#endif - return - end -c------------------------------------------------------------------------------- - subroutine sum_gradient - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifndef ISNAN - external proc_proc -#ifdef WINPGI -cMS$ATTRIBUTES C :: proc_proc -#endif -#endif -#ifdef MPI - include 'mpif.h' -#endif - double precision gradbufc(3,maxres),gradbufx(3,maxres), - & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres) - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.CONTROL' - include 'COMMON.TIME1' - include 'COMMON.MAXGRAD' - include 'COMMON.SCCOR' -#ifdef TIMING -#ifdef MPI - time01=MPI_Wtime() -#else - time01=tcpu() -#endif -#endif -#ifdef DEBUG - write (iout,*) "sum_gradient gvdwc, gvdwx" - do i=1,nres - write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)') - & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3), - & (gvdwcT(j,i),j=1,3) - enddo - call flush(iout) -#endif -#ifdef MPI -C FG slaves call the following matching MPI_Bcast in ERGASTULUM - if (nfgtasks.gt.1 .and. fg_rank.eq.0) - & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif -C -C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient -C in virtual-bond-vector coordinates -C -#ifdef DEBUG -c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc" -c do i=1,nres-1 -c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)') -c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i) -c enddo -c write (iout,*) "gel_loc_tur3 gel_loc_turn4" -c do i=1,nres-1 -c write (iout,'(i5,3f10.5,2x,f10.5)') -c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i) -c enddo - write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc" - do i=1,nres - write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)') - & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3), - & g_corr5_loc(i) - enddo - call flush(iout) -#endif -#ifdef SPLITELE -#ifdef TSCSC - do i=1,nct - do j=1,3 - gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+ - & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+ - & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+ - & wel_loc*gel_loc_long(j,i)+ - & wcorr*gradcorr_long(j,i)+ - & wcorr5*gradcorr5_long(j,i)+ - & wcorr6*gradcorr6_long(j,i)+ - & wturn6*gcorr6_turn_long(j,i)+ - & wstrain*ghpbc(j,i) - enddo - enddo -#else - do i=1,nct - do j=1,3 - gradbufc(j,i)=wsc*gvdwc(j,i)+ - & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+ - & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+ - & wel_loc*gel_loc_long(j,i)+ - & wcorr*gradcorr_long(j,i)+ - & wcorr5*gradcorr5_long(j,i)+ - & wcorr6*gradcorr6_long(j,i)+ - & wturn6*gcorr6_turn_long(j,i)+ - & wstrain*ghpbc(j,i) - enddo - enddo -#endif -#else - do i=1,nct - do j=1,3 - gradbufc(j,i)=wsc*gvdwc(j,i)+ - & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+ - & welec*gelc_long(j,i)+ - & wbond*gradb(j,i)+ - & wel_loc*gel_loc_long(j,i)+ - & wcorr*gradcorr_long(j,i)+ - & wcorr5*gradcorr5_long(j,i)+ - & wcorr6*gradcorr6_long(j,i)+ - & wturn6*gcorr6_turn_long(j,i)+ - & wstrain*ghpbc(j,i) - enddo - enddo -#endif -#ifdef MPI - if (nfgtasks.gt.1) then - time00=MPI_Wtime() -#ifdef DEBUG - write (iout,*) "gradbufc before allreduce" - do i=1,nres - write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3) - enddo - call flush(iout) -#endif - do i=1,nres - do j=1,3 - gradbufc_sum(j,i)=gradbufc(j,i) - enddo - enddo -c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres, -c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR) -c time_reduce=time_reduce+MPI_Wtime()-time00 -#ifdef DEBUG -c write (iout,*) "gradbufc_sum after allreduce" -c do i=1,nres -c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3) -c enddo -c call flush(iout) -#endif -#ifdef TIMING -c time_allreduce=time_allreduce+MPI_Wtime()-time00 -#endif - do i=nnt,nres - do k=1,3 - gradbufc(k,i)=0.0d0 - enddo - enddo -#ifdef DEBUG - write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end - write (iout,*) (i," jgrad_start",jgrad_start(i), - & " jgrad_end ",jgrad_end(i), - & i=igrad_start,igrad_end) -#endif -c -c Obsolete and inefficient code; we can make the effort O(n) and, therefore, -c do not parallelize this part. -c -c do i=igrad_start,igrad_end -c do j=jgrad_start(i),jgrad_end(i) -c do k=1,3 -c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j) -c enddo -c enddo -c enddo - do j=1,3 - gradbufc(j,nres-1)=gradbufc_sum(j,nres) - enddo - do i=nres-2,nnt,-1 - do j=1,3 - gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1) - enddo - enddo -#ifdef DEBUG - write (iout,*) "gradbufc after summing" - do i=1,nres - write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3) - enddo - call flush(iout) -#endif - else -#endif -#ifdef DEBUG - write (iout,*) "gradbufc" - do i=1,nres - write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3) - enddo - call flush(iout) -#endif - do i=1,nres - do j=1,3 - gradbufc_sum(j,i)=gradbufc(j,i) - gradbufc(j,i)=0.0d0 - enddo - enddo - do j=1,3 - gradbufc(j,nres-1)=gradbufc_sum(j,nres) - enddo - do i=nres-2,nnt,-1 - do j=1,3 - gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1) - enddo - enddo -c do i=nnt,nres-1 -c do k=1,3 -c gradbufc(k,i)=0.0d0 -c enddo -c do j=i+1,nres -c do k=1,3 -c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j) -c enddo -c enddo -c enddo -#ifdef DEBUG - write (iout,*) "gradbufc after summing" - do i=1,nres - write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3) - enddo - call flush(iout) -#endif -#ifdef MPI - endif -#endif - do k=1,3 - gradbufc(k,nres)=0.0d0 - enddo - do i=1,nct - do j=1,3 -#ifdef SPLITELE - gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+ - & wel_loc*gel_loc(j,i)+ - & 0.5d0*(wscp*gvdwc_scpp(j,i)+ - & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+ - & wel_loc*gel_loc_long(j,i)+ - & wcorr*gradcorr_long(j,i)+ - & wcorr5*gradcorr5_long(j,i)+ - & wcorr6*gradcorr6_long(j,i)+ - & wturn6*gcorr6_turn_long(j,i))+ - & wbond*gradb(j,i)+ - & wcorr*gradcorr(j,i)+ - & wturn3*gcorr3_turn(j,i)+ - & wturn4*gcorr4_turn(j,i)+ - & wcorr5*gradcorr5(j,i)+ - & wcorr6*gradcorr6(j,i)+ - & wturn6*gcorr6_turn(j,i)+ - & wsccor*gsccorc(j,i) - & +wscloc*gscloc(j,i) -#else - gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+ - & wel_loc*gel_loc(j,i)+ - & 0.5d0*(wscp*gvdwc_scpp(j,i)+ - & welec*gelc_long(j,i)+ - & wel_loc*gel_loc_long(j,i)+ - & wcorr*gcorr_long(j,i)+ - & wcorr5*gradcorr5_long(j,i)+ - & wcorr6*gradcorr6_long(j,i)+ - & wturn6*gcorr6_turn_long(j,i))+ - & wbond*gradb(j,i)+ - & wcorr*gradcorr(j,i)+ - & wturn3*gcorr3_turn(j,i)+ - & wturn4*gcorr4_turn(j,i)+ - & wcorr5*gradcorr5(j,i)+ - & wcorr6*gradcorr6(j,i)+ - & wturn6*gcorr6_turn(j,i)+ - & wsccor*gsccorc(j,i) - & +wscloc*gscloc(j,i) -#endif -#ifdef TSCSC - gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+ - & wscp*gradx_scp(j,i)+ - & wbond*gradbx(j,i)+ - & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+ - & wsccor*gsccorx(j,i) - & +wscloc*gsclocx(j,i) -#else - gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+ - & wbond*gradbx(j,i)+ - & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+ - & wsccor*gsccorx(j,i) - & +wscloc*gsclocx(j,i) -#endif - enddo - enddo -#ifdef DEBUG - write (iout,*) "gloc before adding corr" - do i=1,4*nres - write (iout,*) i,gloc(i,icg) - enddo -#endif - do i=1,nres-3 - gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i) - & +wcorr5*g_corr5_loc(i) - & +wcorr6*g_corr6_loc(i) - & +wturn4*gel_loc_turn4(i) - & +wturn3*gel_loc_turn3(i) - & +wturn6*gel_loc_turn6(i) - & +wel_loc*gel_loc_loc(i) - enddo -#ifdef DEBUG - write (iout,*) "gloc after adding corr" - do i=1,4*nres - write (iout,*) i,gloc(i,icg) - enddo -#endif -#ifdef MPI - if (nfgtasks.gt.1) then - do j=1,3 - do i=1,nres - gradbufc(j,i)=gradc(j,i,icg) - gradbufx(j,i)=gradx(j,i,icg) - enddo - enddo - do i=1,4*nres - glocbuf(i)=gloc(i,icg) - enddo -#ifdef DEBUG - write (iout,*) "gloc_sc before reduce" - do i=1,nres - do j=1,3 - write (iout,*) i,j,gloc_sc(j,i,icg) - enddo - enddo -#endif - do i=1,nres - do j=1,3 - gloc_scbuf(j,i)=gloc_sc(j,i,icg) - enddo - enddo - time00=MPI_Wtime() - call MPI_Barrier(FG_COMM,IERR) - time_barrier_g=time_barrier_g+MPI_Wtime()-time00 - time00=MPI_Wtime() - call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres, - & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) - call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres, - & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) - call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres, - & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) - call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres, - & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) - time_reduce=time_reduce+MPI_Wtime()-time00 -#ifdef DEBUG - write (iout,*) "gloc_sc after reduce" - do i=1,nres - do j=1,3 - write (iout,*) i,j,gloc_sc(j,i,icg) - enddo - enddo -#endif -#ifdef DEBUG - write (iout,*) "gloc after reduce" - do i=1,4*nres - write (iout,*) i,gloc(i,icg) - enddo -#endif - endif -#endif - if (gnorm_check) then -c -c Compute the maximum elements of the gradient -c - gvdwc_max=0.0d0 - gvdwc_scp_max=0.0d0 - gelc_max=0.0d0 - gvdwpp_max=0.0d0 - gradb_max=0.0d0 - ghpbc_max=0.0d0 - gradcorr_max=0.0d0 - gel_loc_max=0.0d0 - gcorr3_turn_max=0.0d0 - gcorr4_turn_max=0.0d0 - gradcorr5_max=0.0d0 - gradcorr6_max=0.0d0 - gcorr6_turn_max=0.0d0 - gsccorc_max=0.0d0 - gscloc_max=0.0d0 - gvdwx_max=0.0d0 - gradx_scp_max=0.0d0 - ghpbx_max=0.0d0 - gradxorr_max=0.0d0 - gsccorx_max=0.0d0 - gsclocx_max=0.0d0 - do i=1,nct - gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i))) - if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm -#ifdef TSCSC - gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i))) - if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm -#endif - gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i))) - if (gvdwc_scp_norm.gt.gvdwc_scp_max) - & gvdwc_scp_max=gvdwc_scp_norm - gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i))) - if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm - gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i))) - if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm - gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i))) - if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm - ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i))) - if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm - gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i))) - if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm - gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i))) - if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm - gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i), - & gcorr3_turn(1,i))) - if (gcorr3_turn_norm.gt.gcorr3_turn_max) - & gcorr3_turn_max=gcorr3_turn_norm - gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i), - & gcorr4_turn(1,i))) - if (gcorr4_turn_norm.gt.gcorr4_turn_max) - & gcorr4_turn_max=gcorr4_turn_norm - gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i))) - if (gradcorr5_norm.gt.gradcorr5_max) - & gradcorr5_max=gradcorr5_norm - gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i))) - if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm - gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i), - & gcorr6_turn(1,i))) - if (gcorr6_turn_norm.gt.gcorr6_turn_max) - & gcorr6_turn_max=gcorr6_turn_norm - gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i))) - if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm - gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i))) - if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm - gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i))) - if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm -#ifdef TSCSC - gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i))) - if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm -#endif - gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i))) - if (gradx_scp_norm.gt.gradx_scp_max) - & gradx_scp_max=gradx_scp_norm - ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i))) - if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm - gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i))) - if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm - gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i))) - if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm - gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i))) - if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm - enddo - if (gradout) then -#ifdef AIX - open(istat,file=statname,position="append") -#else - open(istat,file=statname,access="append") -#endif - write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max, - & gelc_max,gvdwpp_max,gradb_max,ghpbc_max, - & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max, - & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max, - & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max, - & gsccorx_max,gsclocx_max - close(istat) - if (gvdwc_max.gt.1.0d4) then - write (iout,*) "gvdwc gvdwx gradb gradbx" - do i=nnt,nct - write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i), - & gradb(j,i),gradbx(j,i),j=1,3) - enddo - call pdbout(0.0d0,'cipiszcze',iout) - call flush(iout) - endif - endif - endif -#ifdef DEBUG - write (iout,*) "gradc gradx gloc" - do i=1,nres - write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)') - & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg) - enddo -#endif -#ifdef TIMING -#ifdef MPI - time_sumgradient=time_sumgradient+MPI_Wtime()-time01 -#else - time_sumgradient=time_sumgradient+tcpu()-time01 -#endif -#endif - return - end -c------------------------------------------------------------------------------- - subroutine rescale_weights(t_bath) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - double precision kfac /2.4d0/ - double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/ -c facT=temp0/t_bath -c facT=2*temp0/(t_bath+temp0) - if (rescale_mode.eq.0) then - facT=1.0d0 - facT2=1.0d0 - facT3=1.0d0 - facT4=1.0d0 - facT5=1.0d0 - else if (rescale_mode.eq.1) then - facT=kfac/(kfac-1.0d0+t_bath/temp0) - facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2) - facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3) - facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4) - facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5) - else if (rescale_mode.eq.2) then - x=t_bath/temp0 - x2=x*x - x3=x2*x - x4=x3*x - x5=x4*x - facT=licznik/dlog(dexp(x)+dexp(-x)) - facT2=licznik/dlog(dexp(x2)+dexp(-x2)) - facT3=licznik/dlog(dexp(x3)+dexp(-x3)) - facT4=licznik/dlog(dexp(x4)+dexp(-x4)) - facT5=licznik/dlog(dexp(x5)+dexp(-x5)) - else - write (iout,*) "Wrong RESCALE_MODE",rescale_mode - write (*,*) "Wrong RESCALE_MODE",rescale_mode -#ifdef MPI - call MPI_Finalize(MPI_COMM_WORLD,IERROR) -#endif - stop 555 - endif - welec=weights(3)*fact - wcorr=weights(4)*fact3 - wcorr5=weights(5)*fact4 - wcorr6=weights(6)*fact5 - wel_loc=weights(7)*fact2 - wturn3=weights(8)*fact2 - wturn4=weights(9)*fact3 - wturn6=weights(10)*fact5 - wtor=weights(13)*fact - wtor_d=weights(14)*fact2 - wsccor=weights(21)*fact -#ifdef TSCSC -c wsct=t_bath/temp0 - wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0 -#endif - return - end -C------------------------------------------------------------------------ - subroutine enerprint(energia) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.MD' - double precision energia(0:n_ene) - etot=energia(0) -#ifdef TSCSC - evdw=energia(22)+wsct*energia(23) -#else - evdw=energia(1) -#endif - evdw2=energia(2) -#ifdef SCP14 - evdw2=energia(2)+energia(18) -#else - evdw2=energia(2) -#endif - ees=energia(3) -#ifdef SPLITELE - evdw1=energia(16) -#endif - ecorr=energia(4) - ecorr5=energia(5) - ecorr6=energia(6) - eel_loc=energia(7) - eello_turn3=energia(8) - eello_turn4=energia(9) - eello_turn6=energia(10) - ebe=energia(11) - escloc=energia(12) - etors=energia(13) - etors_d=energia(14) - ehpb=energia(15) - edihcnstr=energia(19) - estr=energia(17) - Uconst=energia(20) - esccor=energia(21) - ehomology_constr=energia(24) - -#ifdef SPLITELE - write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp, - & estr,wbond,ebe,wang, - & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain, - & ecorr,wcorr, - & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3, - & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor, - & edihcnstr,ehomology_constr, ebr*nss, - & Uconst,etot - 10 format (/'Virtual-chain energies:'// - & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/ - & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/ - & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/ - & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/ - & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/ - & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/ - & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/ - & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/ - & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/ - & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6, - & ' (SS bridges & dist. cnstr.)'/ - & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ - & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ - & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ - & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/ - & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/ - & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/ - & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/ - & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/ - & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ - & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/ - & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ - & 'UCONST= ',1pE16.6,' (Constraint energy)'/ - & 'ETOT= ',1pE16.6,' (total)') -#else - write (iout,10) evdw,wsc,evdw2,wscp,ees,welec, - & estr,wbond,ebe,wang, - & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain, - & ecorr,wcorr, - & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3, - & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr, - & ehomology_constr,ebr*nss,Uconst,etot - 10 format (/'Virtual-chain energies:'// - & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ - & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ - & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/ - & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/ - & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/ - & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/ - & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/ - & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/ - & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6, - & ' (SS bridges & dist. cnstr.)'/ - & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ - & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ - & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ - & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/ - & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/ - & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/ - & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/ - & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/ - & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ - & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/ - & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ - & 'UCONST=',1pE16.6,' (Constraint energy)'/ - & 'ETOT= ',1pE16.6,' (total)') -#endif - return - end -C----------------------------------------------------------------------- - subroutine elj(evdw,evdw_p,evdw_m) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the LJ potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (accur=1.0d-10) - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.TORSION' - include 'COMMON.SBRIDGE' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.CONTACTS' - dimension gg(3) -c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) -C Change 12/1/95 - num_conti=0 -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) -cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), -cd & 'iend=',iend(i,iint) - do j=istart(i,iint),iend(i,iint) - itypj=itype(j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi -C Change 12/1/95 to calculate four-body interactions - rij=xj*xj+yj*yj+zj*zj - rrij=1.0D0/rij -c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj - eps0ij=eps(itypi,itypj) - fac=rrij**expon2 - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=e1+e2 -cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) -cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)') -cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj), -cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm, -cd & (c(k,i),k=1,3),(c(k,j),k=1,3) -#ifdef TSCSC - if (bb(itypi,itypj).gt.0) then - evdw_p=evdw_p+evdwij - else - evdw_m=evdw_m+evdwij - endif -#else - evdw=evdw+evdwij -#endif -C -C Calculate the components of the gradient in DC and X -C - fac=-rrij*(e1+evdwij) - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -#ifdef TSCSC - if (bb(itypi,itypj).gt.0.0d0) then - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - gvdwx(k,j)=gvdwx(k,j)+gg(k) - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) - enddo - else - do k=1,3 - gvdwxT(k,i)=gvdwxT(k,i)-gg(k) - gvdwxT(k,j)=gvdwxT(k,j)+gg(k) - gvdwcT(k,i)=gvdwcT(k,i)-gg(k) - gvdwcT(k,j)=gvdwcT(k,j)+gg(k) - enddo - endif -#else - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - gvdwx(k,j)=gvdwx(k,j)+gg(k) - gvdwc(k,i)=gvdwc(k,i)-gg(k) - gvdwc(k,j)=gvdwc(k,j)+gg(k) - enddo -#endif -cgrad do k=i,j-1 -cgrad do l=1,3 -cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l) -cgrad enddo -cgrad enddo -C -C 12/1/95, revised on 5/20/97 -C -C Calculate the contact function. The ith column of the array JCONT will -C contain the numbers of atoms that make contacts with the atom I (of numbers -C greater than I). The arrays FACONT and GACONT will contain the values of -C the contact function and its derivative. -C -C Uncomment next line, if the correlation interactions include EVDW explicitly. -c if (j.gt.i+1 .and. evdwij.le.0.0D0) then -C Uncomment next line, if the correlation interactions are contact function only - if (j.gt.i+1.and. eps0ij.gt.0.0D0) then - rij=dsqrt(rij) - sigij=sigma(itypi,itypj) - r0ij=rs0(itypi,itypj) -C -C Check whether the SC's are not too far to make a contact. -C - rcut=1.5d0*r0ij - call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont) -C Add a new contact, if the SC's are close enough, but not too close (ri' -cgrad do k=1,3 -cgrad ggg(k)=-ggg(k) -C Uncomment following line for SC-p interactions -c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k) -cgrad enddo -cgrad endif -cgrad do k=1,3 -cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k) -cgrad enddo -cgrad kstart=min0(i+1,j) -cgrad kend=max0(i-1,j-1) -cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend -cd write (iout,*) ggg(1),ggg(2),ggg(3) -cgrad do k=kstart,kend -cgrad do l=1,3 -cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l) -cgrad enddo -cgrad enddo - do k=1,3 - gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k) - gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k) - enddo - enddo - - enddo ! iint - enddo ! i - return - end -C----------------------------------------------------------------------------- - subroutine escp(evdw2,evdw2_14) -C -C This subroutine calculates the excluded-volume interaction energy between -C peptide-group centers and side chains and its gradient in virtual-bond and -C side-chain vectors. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - dimension ggg(3) - evdw2=0.0D0 - evdw2_14=0.0d0 -cd print '(a)','Enter ESCP' -cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e - do i=iatscp_s,iatscp_e - iteli=itel(i) - xi=0.5D0*(c(1,i)+c(1,i+1)) - yi=0.5D0*(c(2,i)+c(2,i+1)) - zi=0.5D0*(c(3,i)+c(3,i+1)) - - do iint=1,nscp_gr(i) - - do j=iscpstart(i,iint),iscpend(i,iint) - itypj=itype(j) -C Uncomment following three lines for SC-p interactions -c xj=c(1,nres+j)-xi -c yj=c(2,nres+j)-yi -c zj=c(3,nres+j)-zi -C Uncomment following three lines for Ca-p interactions - xj=c(1,j)-xi - yj=c(2,j)-yi - zj=c(3,j)-zi - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - fac=rrij**expon2 - e1=fac*fac*aad(itypj,iteli) - e2=fac*bad(itypj,iteli) - if (iabs(j-i) .le. 2) then - e1=scal14*e1 - e2=scal14*e2 - evdw2_14=evdw2_14+e1+e2 - endif - evdwij=e1+e2 - evdw2=evdw2+evdwij - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw2',i,j,evdwij -C -C Calculate contributions to the gradient in the virtual-bond and SC vectors. -C - fac=-(evdwij+e1)*rrij - ggg(1)=xj*fac - ggg(2)=yj*fac - ggg(3)=zj*fac -cgrad if (j.lt.i) then -cd write (iout,*) 'ji' -cgrad do k=1,3 -cgrad ggg(k)=-ggg(k) -C Uncomment following line for SC-p interactions -ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k) -c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k) -cgrad enddo -cgrad endif -cgrad do k=1,3 -cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k) -cgrad enddo -cgrad kstart=min0(i+1,j) -cgrad kend=max0(i-1,j-1) -cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend -cd write (iout,*) ggg(1),ggg(2),ggg(3) -cgrad do k=kstart,kend -cgrad do l=1,3 -cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l) -cgrad enddo -cgrad enddo - do k=1,3 - gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k) - gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k) - enddo - enddo - - enddo ! iint - enddo ! i - do i=1,nct - do j=1,3 - gvdwc_scp(j,i)=expon*gvdwc_scp(j,i) - gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i) - gradx_scp(j,i)=expon*gradx_scp(j,i) - enddo - enddo -C****************************************************************************** -C -C N O T E !!! -C -C To save time the factor EXPON has been extracted from ALL components -C of GVDWC and GRADX. Remember to multiply them by this factor before further -C use! -C -C****************************************************************************** - return - end -C-------------------------------------------------------------------------- - subroutine edis(ehpb) -C -C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - dimension ggg(3) - ehpb=0.0D0 -cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr -cd write(iout,*)'link_start=',link_start,' link_end=',link_end - if (link_end.eq.0) return - do i=link_start,link_end -C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a -C CA-CA distance used in regularization of structure. - ii=ihpb(i) - jj=jhpb(i) -C iii and jjj point to the residues for which the distance is assigned. - if (ii.gt.nres) then - iii=ii-nres - jjj=jj-nres - else - iii=ii - jjj=jj - endif -c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj, -c & dhpb(i),dhpb1(i),forcon(i) -C 24/11/03 AL: SS bridges handled separately because of introducing a specific -C distance and angle dependent SS bond potential. -cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then -C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds - if (.not.dyn_ss .and. i.le.nss) then -C 15/02/13 CC dynamic SSbond - additional check - if (ii.gt.nres - & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then - call ssbond_ene(iii,jjj,eij) - ehpb=ehpb+2*eij - endif -cd write (iout,*) "eij",eij - else if (ii.gt.nres .and. jj.gt.nres) then -c Restraints from contact prediction - dd=dist(ii,jj) - if (dhpb1(i).gt.0.0d0) then - ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) - fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd -c write (iout,*) "beta nmr", -c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) - else - dd=dist(ii,jj) - rdis=dd-dhpb(i) -C Get the force constant corresponding to this distance. - waga=forcon(i) -C Calculate the contribution to energy. - ehpb=ehpb+waga*rdis*rdis -c write (iout,*) "beta reg",dd,waga*rdis*rdis -C -C Evaluate gradient. -C - fac=waga*rdis/dd - endif - do j=1,3 - ggg(j)=fac*(c(j,jj)-c(j,ii)) - enddo - do j=1,3 - ghpbx(j,iii)=ghpbx(j,iii)-ggg(j) - ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) - enddo - do k=1,3 - ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k) - ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) - enddo - else -C Calculate the distance between the two points and its difference from the -C target distance. - dd=dist(ii,jj) - if (dhpb1(i).gt.0.0d0) then - ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) - fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd -c write (iout,*) "alph nmr", -c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) - else - rdis=dd-dhpb(i) -C Get the force constant corresponding to this distance. - waga=forcon(i) -C Calculate the contribution to energy. - ehpb=ehpb+waga*rdis*rdis -c write (iout,*) "alpha reg",dd,waga*rdis*rdis -C -C Evaluate gradient. -C - fac=waga*rdis/dd - endif -cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd, -cd & ' waga=',waga,' fac=',fac - do j=1,3 - ggg(j)=fac*(c(j,jj)-c(j,ii)) - enddo -cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3) -C If this is a SC-SC distance, we need to calculate the contributions to the -C Cartesian gradient in the SC vectors (ghpbx). - if (iii.lt.ii) then - do j=1,3 - ghpbx(j,iii)=ghpbx(j,iii)-ggg(j) - ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) - enddo - endif -cgrad do j=iii,jjj-1 -cgrad do k=1,3 -cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k) -cgrad enddo -cgrad enddo - do k=1,3 - ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k) - ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) - enddo - endif - enddo - ehpb=0.5D0*ehpb - return - end -C-------------------------------------------------------------------------- - subroutine ssbond_ene(i,j,eij) -C -C Calculate the distance and angle dependent SS-bond potential energy -C using a free-energy function derived based on RHF/6-31G** ab initio -C calculations of diethyl disulfide. -C -C A. Liwo and U. Kozlowska, 11/24/03 -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - double precision erij(3),dcosom1(3),dcosom2(3),gg(3) - itypi=itype(i) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) -c dsci_inv=dsc_inv(itypi) - dsci_inv=vbld_inv(nres+i) - itypj=itype(j) -c dscj_inv=dsc_inv(itypj) - dscj_inv=vbld_inv(nres+j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - erij(1)=xj*rij - erij(2)=yj*rij - erij(3)=zj*rij - om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3) - om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3) - om12=dxi*dxj+dyi*dyj+dzi*dzj - do k=1,3 - dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k)) - dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k)) - enddo - rij=1.0d0/rij - deltad=rij-d0cm - deltat1=1.0d0-om1 - deltat2=1.0d0+om2 - deltat12=om2-om1+2.0d0 - cosphi=om12-om1*om2 - eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2) - & +akct*deltad*deltat12+ebr - & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi -c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth, -c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2, -c & " deltat12",deltat12," eij",eij - ed=2*akcm*deltad+akct*deltat12 - pom1=akct*deltad - pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi - eom1=-2*akth*deltat1-pom1-om2*pom2 - eom2= 2*akth*deltat2+pom1-om1*pom2 - eom12=pom2 - do k=1,3 - ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k) - ghpbx(k,i)=ghpbx(k,i)-ggk - & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) - & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv - ghpbx(k,j)=ghpbx(k,j)+ggk - & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) - & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv - ghpbc(k,i)=ghpbc(k,i)-ggk - ghpbc(k,j)=ghpbc(k,j)+ggk - enddo -C -C Calculate the components of the gradient in DC and X -C -cgrad do k=i,j-1 -cgrad do l=1,3 -cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l) -cgrad enddo -cgrad enddo - return - end -C-------------------------------------------------------------------------- - subroutine ebond(estr) -c -c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.FFIELD' - include 'COMMON.CONTROL' - include 'COMMON.SETUP' - double precision u(3),ud(3) - estr=0.0d0 - do i=ibondp_start,ibondp_end - diff = vbld(i)-vbldp0 -c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff - estr=estr+diff*diff - do j=1,3 - gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i) - enddo -c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3) - enddo - estr=0.5d0*AKP*estr -c -c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included -c - do i=ibond_start,ibond_end - iti=itype(i) - if (iti.ne.10) then - nbi=nbondterm(iti) - if (nbi.eq.1) then - diff=vbld(i+nres)-vbldsc0(1,iti) -c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff, -c & AKSC(1,iti),AKSC(1,iti)*diff*diff - estr=estr+0.5d0*AKSC(1,iti)*diff*diff - do j=1,3 - gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres) - enddo - else - do j=1,nbi - diff=vbld(i+nres)-vbldsc0(j,iti) - ud(j)=aksc(j,iti)*diff - u(j)=abond0(j,iti)+0.5d0*ud(j)*diff - enddo - uprod=u(1) - do j=2,nbi - uprod=uprod*u(j) - enddo - usum=0.0d0 - usumsqder=0.0d0 - do j=1,nbi - uprod1=1.0d0 - uprod2=1.0d0 - do k=1,nbi - if (k.ne.j) then - uprod1=uprod1*u(k) - uprod2=uprod2*u(k)*u(k) - endif - enddo - usum=usum+uprod1 - usumsqder=usumsqder+ud(j)*uprod2 - enddo - estr=estr+uprod/usum - do j=1,3 - gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres) - enddo - endif - endif - enddo - return - end -#ifdef CRYST_THETA -C-------------------------------------------------------------------------- - subroutine ebend(etheta) -C -C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral -C angles gamma and its derivatives in consecutive thetas and gammas. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.FFIELD' - include 'COMMON.CONTROL' - common /calcthet/ term1,term2,termm,diffak,ratak, - & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq, - & delthe0,sig0inv,sigtc,sigsqtc,delthec,it - double precision y(2),z(2) - delta=0.02d0*pi -c time11=dexp(-2*time) -c time12=1.0d0 - etheta=0.0D0 -c write (*,'(a,i2)') 'EBEND ICG=',icg - do i=ithet_start,ithet_end -C Zero the energy function and its derivative at 0 or pi. - call splinthet(theta(i),0.5d0*delta,ss,ssd) - it=itype(i-1) - if (i.gt.3) then -#ifdef OSF - phii=phi(i) - if (phii.ne.phii) phii=150.0 -#else - phii=phi(i) -#endif - y(1)=dcos(phii) - y(2)=dsin(phii) - else - y(1)=0.0D0 - y(2)=0.0D0 - endif - if (i.lt.nres) then -#ifdef OSF - phii1=phi(i+1) - if (phii1.ne.phii1) phii1=150.0 - phii1=pinorm(phii1) - z(1)=cos(phii1) -#else - phii1=phi(i+1) - z(1)=dcos(phii1) -#endif - z(2)=dsin(phii1) - else - z(1)=0.0D0 - z(2)=0.0D0 - endif -C Calculate the "mean" value of theta from the part of the distribution -C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2). -C In following comments this theta will be referred to as t_c. - thet_pred_mean=0.0d0 - do k=1,2 - athetk=athet(k,it) - bthetk=bthet(k,it) - thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k) - enddo - dthett=thet_pred_mean*ssd - thet_pred_mean=thet_pred_mean*ss+a0thet(it) -C Derivatives of the "mean" values in gamma1 and gamma2. - dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss - dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss - if (theta(i).gt.pi-delta) then - call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0, - & E_tc0) - call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0) - call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1) - call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai, - & E_theta) - call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0, - & E_tc) - else if (theta(i).lt.delta) then - call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0) - call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1) - call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai, - & E_theta) - call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0) - call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0, - & E_tc) - else - call theteng(theta(i),thet_pred_mean,theta0(it),ethetai, - & E_theta,E_tc) - endif - etheta=etheta+ethetai - if (energy_dec) write (iout,'(a6,i5,0pf7.3)') - & 'ebend',i,ethetai - if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1 - if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2 - gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg) - enddo -C Ufff.... We've done all this!!! - return - end -C--------------------------------------------------------------------------- - subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta, - & E_tc) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.IOUNITS' - common /calcthet/ term1,term2,termm,diffak,ratak, - & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq, - & delthe0,sig0inv,sigtc,sigsqtc,delthec,it -C Calculate the contributions to both Gaussian lobes. -C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time) -C The "polynomial part" of the "standard deviation" of this part of -C the distribution. - sig=polthet(3,it) - do j=2,0,-1 - sig=sig*thet_pred_mean+polthet(j,it) - enddo -C Derivative of the "interior part" of the "standard deviation of the" -C gamma-dependent Gaussian lobe in t_c. - sigtc=3*polthet(3,it) - do j=2,1,-1 - sigtc=sigtc*thet_pred_mean+j*polthet(j,it) - enddo - sigtc=sig*sigtc -C Set the parameters of both Gaussian lobes of the distribution. -C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc) - fac=sig*sig+sigc0(it) - sigcsq=fac+fac - sigc=1.0D0/sigcsq -C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c - sigsqtc=-4.0D0*sigcsq*sigtc -c print *,i,sig,sigtc,sigsqtc -C Following variable (sigtc) is d[sigma(t_c)]/dt_c - sigtc=-sigtc/(fac*fac) -C Following variable is sigma(t_c)**(-2) - sigcsq=sigcsq*sigcsq - sig0i=sig0(it) - sig0inv=1.0D0/sig0i**2 - delthec=thetai-thet_pred_mean - delthe0=thetai-theta0i - term1=-0.5D0*sigcsq*delthec*delthec - term2=-0.5D0*sig0inv*delthe0*delthe0 -C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and -C NaNs in taking the logarithm. We extract the largest exponent which is added -C to the energy (this being the log of the distribution) at the end of energy -C term evaluation for this virtual-bond angle. - if (term1.gt.term2) then - termm=term1 - term2=dexp(term2-termm) - term1=1.0d0 - else - termm=term2 - term1=dexp(term1-termm) - term2=1.0d0 - endif -C The ratio between the gamma-independent and gamma-dependent lobes of -C the distribution is a Gaussian function of thet_pred_mean too. - diffak=gthet(2,it)-thet_pred_mean - ratak=diffak/gthet(3,it)**2 - ak=dexp(gthet(1,it)-0.5D0*diffak*ratak) -C Let's differentiate it in thet_pred_mean NOW. - aktc=ak*ratak -C Now put together the distribution terms to make complete distribution. - termexp=term1+ak*term2 - termpre=sigc+ak*sig0i -C Contribution of the bending energy from this theta is just the -log of -C the sum of the contributions from the two lobes and the pre-exponential -C factor. Simple enough, isn't it? - ethetai=(-dlog(termexp)-termm+dlog(termpre)) -C NOW the derivatives!!! -C 6/6/97 Take into account the deformation. - E_theta=(delthec*sigcsq*term1 - & +ak*delthe0*sig0inv*term2)/termexp - E_tc=((sigtc+aktc*sig0i)/termpre - & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+ - & aktc*term2)/termexp) - return - end -c----------------------------------------------------------------------------- - subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.IOUNITS' - common /calcthet/ term1,term2,termm,diffak,ratak, - & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq, - & delthe0,sig0inv,sigtc,sigsqtc,delthec,it - delthec=thetai-thet_pred_mean - delthe0=thetai-theta0i -C "Thank you" to MAPLE (probably spared one day of hand-differentiation). - t3 = thetai-thet_pred_mean - t6 = t3**2 - t9 = term1 - t12 = t3*sigcsq - t14 = t12+t6*sigsqtc - t16 = 1.0d0 - t21 = thetai-theta0i - t23 = t21**2 - t26 = term2 - t27 = t21*t26 - t32 = termexp - t40 = t32**2 - E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9 - & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40 - & *(-t12*t9-ak*sig0inv*t27) - return - end -#else -C-------------------------------------------------------------------------- - subroutine ebend(etheta) -C -C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral -C angles gamma and its derivatives in consecutive thetas and gammas. -C ab initio-derived potentials from -c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.FFIELD' - include 'COMMON.CONTROL' - double precision coskt(mmaxtheterm),sinkt(mmaxtheterm), - & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle), - & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble), - & sinph1ph2(maxdouble,maxdouble) - logical lprn /.false./, lprn1 /.false./ - etheta=0.0D0 - do i=ithet_start,ithet_end - dethetai=0.0d0 - dephii=0.0d0 - dephii1=0.0d0 - theti2=0.5d0*theta(i) - ityp2=ithetyp(itype(i-1)) - do k=1,nntheterm - coskt(k)=dcos(k*theti2) - sinkt(k)=dsin(k*theti2) - enddo - if (i.gt.3) then -#ifdef OSF - phii=phi(i) - if (phii.ne.phii) phii=150.0 -#else - phii=phi(i) -#endif - ityp1=ithetyp(itype(i-2)) - do k=1,nsingle - cosph1(k)=dcos(k*phii) - sinph1(k)=dsin(k*phii) - enddo - else - phii=0.0d0 - ityp1=nthetyp+1 - do k=1,nsingle - cosph1(k)=0.0d0 - sinph1(k)=0.0d0 - enddo - endif - if (i.lt.nres) then -#ifdef OSF - phii1=phi(i+1) - if (phii1.ne.phii1) phii1=150.0 - phii1=pinorm(phii1) -#else - phii1=phi(i+1) -#endif - ityp3=ithetyp(itype(i)) - do k=1,nsingle - cosph2(k)=dcos(k*phii1) - sinph2(k)=dsin(k*phii1) - enddo - else - phii1=0.0d0 - ityp3=nthetyp+1 - do k=1,nsingle - cosph2(k)=0.0d0 - sinph2(k)=0.0d0 - enddo - endif - ethetai=aa0thet(ityp1,ityp2,ityp3) - do k=1,ndouble - do l=1,k-1 - ccl=cosph1(l)*cosph2(k-l) - ssl=sinph1(l)*sinph2(k-l) - scl=sinph1(l)*cosph2(k-l) - csl=cosph1(l)*sinph2(k-l) - cosph1ph2(l,k)=ccl-ssl - cosph1ph2(k,l)=ccl+ssl - sinph1ph2(l,k)=scl+csl - sinph1ph2(k,l)=scl-csl - enddo - enddo - if (lprn) then - write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2, - & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1 - write (iout,*) "coskt and sinkt" - do k=1,nntheterm - write (iout,*) k,coskt(k),sinkt(k) - enddo - endif - do k=1,ntheterm - ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k) - dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3) - & *coskt(k) - if (lprn) - & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3), - & " ethetai",ethetai - enddo - if (lprn) then - write (iout,*) "cosph and sinph" - do k=1,nsingle - write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k) - enddo - write (iout,*) "cosph1ph2 and sinph2ph2" - do k=2,ndouble - do l=1,k-1 - write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l), - & sinph1ph2(l,k),sinph1ph2(k,l) - enddo - enddo - write(iout,*) "ethetai",ethetai - endif - do m=1,ntheterm2 - do k=1,nsingle - aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k) - & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k) - & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k) - & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k) - ethetai=ethetai+sinkt(m)*aux - dethetai=dethetai+0.5d0*m*aux*coskt(m) - dephii=dephii+k*sinkt(m)*( - & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)- - & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)) - dephii1=dephii1+k*sinkt(m)*( - & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)- - & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k)) - if (lprn) - & write (iout,*) "m",m," k",k," bbthet", - & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet", - & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet", - & ddthet(k,m,ityp1,ityp2,ityp3)," eethet", - & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai - enddo - enddo - if (lprn) - & write(iout,*) "ethetai",ethetai - do m=1,ntheterm3 - do k=2,ndouble - do l=1,k-1 - aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l) - ethetai=ethetai+sinkt(m)*aux - dethetai=dethetai+0.5d0*m*coskt(m)*aux - dephii=dephii+l*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)- - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) - dephii1=dephii1+(k-l)*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)- - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) - if (lprn) then - write (iout,*) "m",m," k",k," l",l," ffthet", - & ffthet(l,k,m,ityp1,ityp2,ityp3), - & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet", - & ggthet(l,k,m,ityp1,ityp2,ityp3), - & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai - write (iout,*) cosph1ph2(l,k)*sinkt(m), - & cosph1ph2(k,l)*sinkt(m), - & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m) - endif - enddo - enddo - enddo -10 continue -c lprn1=.true. - if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') - & 'ebe', i,theta(i)*rad2deg,phii*rad2deg, - & phii1*rad2deg,ethetai -c lprn1=.false. - etheta=etheta+ethetai - if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii - if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 - gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai - enddo - return - end -#endif -#ifdef CRYST_SC -c----------------------------------------------------------------------------- - subroutine esc(escloc) -C Calculate the local energy of a side chain and its derivatives in the -C corresponding virtual-bond valence angles THETA and the spherical angles -C ALPHA and OMEGA. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.FFIELD' - include 'COMMON.CONTROL' - double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3), - & ddersc0(3),ddummy(3),xtemp(3),temp(3) - common /sccalc/ time11,time12,time112,theti,it,nlobit - delta=0.02d0*pi - escloc=0.0D0 -c write (iout,'(a)') 'ESC' - do i=loc_start,loc_end - it=itype(i) - if (it.eq.10) goto 1 - nlobit=nlob(it) -c print *,'i=',i,' it=',it,' nlobit=',nlobit -c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad - theti=theta(i+1)-pipol - x(1)=dtan(theti) - x(2)=alph(i) - x(3)=omeg(i) - - if (x(2).gt.pi-delta) then - xtemp(1)=x(1) - xtemp(2)=pi-delta - xtemp(3)=x(3) - call enesc(xtemp,escloci0,dersc0,ddersc0,.true.) - xtemp(2)=pi - call enesc(xtemp,escloci1,dersc1,ddummy,.false.) - call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2), - & escloci,dersc(2)) - call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1), - & ddersc0(1),dersc(1)) - call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3), - & ddersc0(3),dersc(3)) - xtemp(2)=pi-delta - call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.) - xtemp(2)=pi - call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.) - call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1, - & dersc0(2),esclocbi,dersc02) - call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1), - & dersc12,dersc01) - call splinthet(x(2),0.5d0*delta,ss,ssd) - dersc0(1)=dersc01 - dersc0(2)=dersc02 - dersc0(3)=0.0d0 - do k=1,3 - dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k) - enddo - dersc(2)=dersc(2)+ssd*(escloci-esclocbi) -c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci, -c & esclocbi,ss,ssd - escloci=ss*escloci+(1.0d0-ss)*esclocbi -c escloci=esclocbi -c write (iout,*) escloci - else if (x(2).lt.delta) then - xtemp(1)=x(1) - xtemp(2)=delta - xtemp(3)=x(3) - call enesc(xtemp,escloci0,dersc0,ddersc0,.true.) - xtemp(2)=0.0d0 - call enesc(xtemp,escloci1,dersc1,ddummy,.false.) - call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2), - & escloci,dersc(2)) - call spline2(x(2),delta,-delta,dersc0(1),dersc1(1), - & ddersc0(1),dersc(1)) - call spline2(x(2),delta,-delta,dersc0(3),dersc1(3), - & ddersc0(3),dersc(3)) - xtemp(2)=delta - call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.) - xtemp(2)=0.0d0 - call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.) - call spline1(x(2),delta,-delta,esclocbi0,esclocbi1, - & dersc0(2),esclocbi,dersc02) - call spline2(x(2),delta,-delta,dersc0(1),dersc1(1), - & dersc12,dersc01) - dersc0(1)=dersc01 - dersc0(2)=dersc02 - dersc0(3)=0.0d0 - call splinthet(x(2),0.5d0*delta,ss,ssd) - do k=1,3 - dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k) - enddo - dersc(2)=dersc(2)+ssd*(escloci-esclocbi) -c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci, -c & esclocbi,ss,ssd - escloci=ss*escloci+(1.0d0-ss)*esclocbi -c write (iout,*) escloci - else - call enesc(x,escloci,dersc,ddummy,.false.) - endif - - escloc=escloc+escloci - if (energy_dec) write (iout,'(a6,i5,0pf7.3)') - & 'escloc',i,escloci -c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc - - gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+ - & wscloc*dersc(1) - gloc(ialph(i,1),icg)=wscloc*dersc(2) - gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3) - 1 continue - enddo - return - end -C--------------------------------------------------------------------------- - subroutine enesc(x,escloci,dersc,ddersc,mixed) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.IOUNITS' - common /sccalc/ time11,time12,time112,theti,it,nlobit - double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3) - double precision contr(maxlob,-1:1) - logical mixed -c write (iout,*) 'it=',it,' nlobit=',nlobit - escloc_i=0.0D0 - do j=1,3 - dersc(j)=0.0D0 - if (mixed) ddersc(j)=0.0d0 - enddo - x3=x(3) - -C Because of periodicity of the dependence of the SC energy in omega we have -C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi). -C To avoid underflows, first compute & store the exponents. - - do iii=-1,1 - - x(3)=x3+iii*dwapi - - do j=1,nlobit - do k=1,3 - z(k)=x(k)-censc(k,j,it) - enddo - do k=1,3 - Axk=0.0D0 - do l=1,3 - Axk=Axk+gaussc(l,k,j,it)*z(l) - enddo - Ax(k,j,iii)=Axk - enddo - expfac=0.0D0 - do k=1,3 - expfac=expfac+Ax(k,j,iii)*z(k) - enddo - contr(j,iii)=expfac - enddo ! j - - enddo ! iii - - x(3)=x3 -C As in the case of ebend, we want to avoid underflows in exponentiation and -C subsequent NaNs and INFs in energy calculation. -C Find the largest exponent - emin=contr(1,-1) - do iii=-1,1 - do j=1,nlobit - if (emin.gt.contr(j,iii)) emin=contr(j,iii) - enddo - enddo - emin=0.5D0*emin -cd print *,'it=',it,' emin=',emin - -C Compute the contribution to SC energy and derivatives - do iii=-1,1 - - do j=1,nlobit -#ifdef OSF - adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin - if(adexp.ne.adexp) adexp=1.0 - expfac=dexp(adexp) -#else - expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin) -#endif -cd print *,'j=',j,' expfac=',expfac - escloc_i=escloc_i+expfac - do k=1,3 - dersc(k)=dersc(k)+Ax(k,j,iii)*expfac - enddo - if (mixed) then - do k=1,3,2 - ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii) - & +gaussc(k,2,j,it))*expfac - enddo - endif - enddo - - enddo ! iii - - dersc(1)=dersc(1)/cos(theti)**2 - ddersc(1)=ddersc(1)/cos(theti)**2 - ddersc(3)=ddersc(3) - - escloci=-(dlog(escloc_i)-emin) - do j=1,3 - dersc(j)=dersc(j)/escloc_i - enddo - if (mixed) then - do j=1,3,2 - ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j)) - enddo - endif - return - end -C------------------------------------------------------------------------------ - subroutine enesc_bound(x,escloci,dersc,dersc12,mixed) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.IOUNITS' - common /sccalc/ time11,time12,time112,theti,it,nlobit - double precision x(3),z(3),Ax(3,maxlob),dersc(3) - double precision contr(maxlob) - logical mixed - - escloc_i=0.0D0 - - do j=1,3 - dersc(j)=0.0D0 - enddo - - do j=1,nlobit - do k=1,2 - z(k)=x(k)-censc(k,j,it) - enddo - z(3)=dwapi - do k=1,3 - Axk=0.0D0 - do l=1,3 - Axk=Axk+gaussc(l,k,j,it)*z(l) - enddo - Ax(k,j)=Axk - enddo - expfac=0.0D0 - do k=1,3 - expfac=expfac+Ax(k,j)*z(k) - enddo - contr(j)=expfac - enddo ! j - -C As in the case of ebend, we want to avoid underflows in exponentiation and -C subsequent NaNs and INFs in energy calculation. -C Find the largest exponent - emin=contr(1) - do j=1,nlobit - if (emin.gt.contr(j)) emin=contr(j) - enddo - emin=0.5D0*emin - -C Compute the contribution to SC energy and derivatives - - dersc12=0.0d0 - do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin) - escloc_i=escloc_i+expfac - do k=1,2 - dersc(k)=dersc(k)+Ax(k,j)*expfac - enddo - if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j) - & +gaussc(1,2,j,it))*expfac - dersc(3)=0.0d0 - enddo - - dersc(1)=dersc(1)/cos(theti)**2 - dersc12=dersc12/cos(theti)**2 - escloci=-(dlog(escloc_i)-emin) - do j=1,2 - dersc(j)=dersc(j)/escloc_i - enddo - if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1)) - return - end -#else -c---------------------------------------------------------------------------------- - subroutine esc(escloc) -C Calculate the local energy of a side chain and its derivatives in the -C corresponding virtual-bond valence angles THETA and the spherical angles -C ALPHA and OMEGA derived from AM1 all-atom calculations. -C added by Urszula Kozlowska. 07/11/2007 -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.SCROT' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.FFIELD' - include 'COMMON.CONTROL' - include 'COMMON.VECTORS' - double precision x_prime(3),y_prime(3),z_prime(3) - & , sumene,dsc_i,dp2_i,x(65), - & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6, - & de_dxx,de_dyy,de_dzz,de_dt - double precision s1_t,s1_6_t,s2_t,s2_6_t - double precision - & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3), - & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3), - & dt_dCi(3),dt_dCi1(3) - common /sccalc/ time11,time12,time112,theti,it,nlobit - delta=0.02d0*pi - escloc=0.0D0 - do i=loc_start,loc_end - costtab(i+1) =dcos(theta(i+1)) - sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) - cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) - sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1))) - cosfac2=0.5d0/(1.0d0+costtab(i+1)) - cosfac=dsqrt(cosfac2) - sinfac2=0.5d0/(1.0d0-costtab(i+1)) - sinfac=dsqrt(sinfac2) - it=itype(i) - if (it.eq.10) goto 1 -c -C Compute the axes of tghe local cartesian coordinates system; store in -c x_prime, y_prime and z_prime -c - do j=1,3 - x_prime(j) = 0.00 - y_prime(j) = 0.00 - z_prime(j) = 0.00 - enddo -C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres), -C & dc_norm(3,i+nres) - do j = 1,3 - x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac - y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac - enddo - do j = 1,3 - z_prime(j) = -uz(j,i-1) - enddo -c write (2,*) "i",i -c write (2,*) "x_prime",(x_prime(j),j=1,3) -c write (2,*) "y_prime",(y_prime(j),j=1,3) -c write (2,*) "z_prime",(z_prime(j),j=1,3) -c write (2,*) "xx",scalar(x_prime(1),x_prime(1)), -c & " xy",scalar(x_prime(1),y_prime(1)), -c & " xz",scalar(x_prime(1),z_prime(1)), -c & " yy",scalar(y_prime(1),y_prime(1)), -c & " yz",scalar(y_prime(1),z_prime(1)), -c & " zz",scalar(z_prime(1),z_prime(1)) -c -C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i), -C to local coordinate system. Store in xx, yy, zz. -c - xx=0.0d0 - yy=0.0d0 - zz=0.0d0 - do j = 1,3 - xx = xx + x_prime(j)*dc_norm(j,i+nres) - yy = yy + y_prime(j)*dc_norm(j,i+nres) - zz = zz + z_prime(j)*dc_norm(j,i+nres) - enddo - - xxtab(i)=xx - yytab(i)=yy - zztab(i)=zz -C -C Compute the energy of the ith side cbain -C -c write (2,*) "xx",xx," yy",yy," zz",zz - it=itype(i) - do j = 1,65 - x(j) = sc_parmin(j,it) - enddo -#ifdef CHECK_COORD -Cc diagnostics - remove later - xx1 = dcos(alph(2)) - yy1 = dsin(alph(2))*dcos(omeg(2)) - zz1 = -dsin(alph(2))*dsin(omeg(2)) - write(2,'(3f8.1,3f9.3,1x,3f9.3)') - & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz, - & xx1,yy1,zz1 -C," --- ", xx_w,yy_w,zz_w -c end diagnostics -#endif - sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2 - & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy - & + x(10)*yy*zz - sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2 - & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy - & + x(20)*yy*zz - sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2 - & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy - & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3 - & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx - & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy - & +x(40)*xx*yy*zz - sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2 - & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy - & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3 - & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx - & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy - & +x(60)*xx*yy*zz - dsc_i = 0.743d0+x(61) - dp2_i = 1.9d0+x(62) - dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i - & *(xx*cost2tab(i+1)+yy*sint2tab(i+1))) - dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i - & *(xx*cost2tab(i+1)-yy*sint2tab(i+1))) - s1=(1+x(63))/(0.1d0 + dscp1) - s1_6=(1+x(64))/(0.1d0 + dscp1**6) - s2=(1+x(65))/(0.1d0 + dscp2) - s2_6=(1+x(65))/(0.1d0 + dscp2**6) - sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6) - & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6) -c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3, -c & sumene4, -c & dscp1,dscp2,sumene -c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) - escloc = escloc + sumene -c write (2,*) "i",i," escloc",sumene,escloc -#ifdef DEBUG -C -C This section to check the numerical derivatives of the energy of ith side -C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert -C #define DEBUG in the code to turn it on. -C - write (2,*) "sumene =",sumene - aincr=1.0d-7 - xxsave=xx - xx=xx+aincr - write (2,*) xx,yy,zz - sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) - de_dxx_num=(sumenep-sumene)/aincr - xx=xxsave - write (2,*) "xx+ sumene from enesc=",sumenep - yysave=yy - yy=yy+aincr - write (2,*) xx,yy,zz - sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) - de_dyy_num=(sumenep-sumene)/aincr - yy=yysave - write (2,*) "yy+ sumene from enesc=",sumenep - zzsave=zz - zz=zz+aincr - write (2,*) xx,yy,zz - sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) - de_dzz_num=(sumenep-sumene)/aincr - zz=zzsave - write (2,*) "zz+ sumene from enesc=",sumenep - costsave=cost2tab(i+1) - sintsave=sint2tab(i+1) - cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr)) - sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr)) - sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) - de_dt_num=(sumenep-sumene)/aincr - write (2,*) " t+ sumene from enesc=",sumenep - cost2tab(i+1)=costsave - sint2tab(i+1)=sintsave -C End of diagnostics section. -#endif -C -C Compute the gradient of esc -C - pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2 - pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2 - pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2 - pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2 - pom_dx=dsc_i*dp2_i*cost2tab(i+1) - pom_dy=dsc_i*dp2_i*sint2tab(i+1) - pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1)) - pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1)) - pom1=(sumene3*sint2tab(i+1)+sumene1) - & *(pom_s1/dscp1+pom_s16*dscp1**4) - pom2=(sumene4*cost2tab(i+1)+sumene2) - & *(pom_s2/dscp2+pom_s26*dscp2**4) - sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy - sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2 - & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2) - & +x(40)*yy*zz - sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy - sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2 - & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2) - & +x(60)*yy*zz - de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6) - & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6) - & +(pom1+pom2)*pom_dx -#ifdef DEBUG - write(2,*), "de_dxx = ", de_dxx,de_dxx_num -#endif -C - sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz - sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2 - & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2) - & +x(40)*xx*zz - sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz - sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz - & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz - & +x(59)*zz**2 +x(60)*xx*zz - de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6) - & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6) - & +(pom1-pom2)*pom_dy -#ifdef DEBUG - write(2,*), "de_dyy = ", de_dyy,de_dyy_num -#endif -C - de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy - & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx - & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6) - & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6) - & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2 - & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy - & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6) - & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6) -#ifdef DEBUG - write(2,*), "de_dzz = ", de_dzz,de_dzz_num -#endif -C - de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) - & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6) - & +pom1*pom_dt1+pom2*pom_dt2 -#ifdef DEBUG - write(2,*), "de_dt = ", de_dt,de_dt_num -#endif -c -C - cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres)) - cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres)) - cosfac2xx=cosfac2*xx - sinfac2yy=sinfac2*yy - do k = 1,3 - dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))* - & vbld_inv(i+1) - dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))* - & vbld_inv(i) - pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1) - pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i) -c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1, -c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k) -c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3), -c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i) - dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx - dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx - dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy - dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy - dZZ_Ci1(k)=0.0d0 - dZZ_Ci(k)=0.0d0 - do j=1,3 - dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres) - dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres) - enddo - - dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres)) - dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres)) - dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres)) -c - dt_dCi(k) = -dt_dCi(k)/sinttab(i+1) - dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1) - enddo - - do k=1,3 - dXX_Ctab(k,i)=dXX_Ci(k) - dXX_C1tab(k,i)=dXX_Ci1(k) - dYY_Ctab(k,i)=dYY_Ci(k) - dYY_C1tab(k,i)=dYY_Ci1(k) - dZZ_Ctab(k,i)=dZZ_Ci(k) - dZZ_C1tab(k,i)=dZZ_Ci1(k) - dXX_XYZtab(k,i)=dXX_XYZ(k) - dYY_XYZtab(k,i)=dYY_XYZ(k) - dZZ_XYZtab(k,i)=dZZ_XYZ(k) - enddo - - do k = 1,3 -c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1", -c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k) -c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci", -c & dyy_ci(k)," dzz_ci",dzz_ci(k) -c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci", -c & dt_dci(k) -c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ", -c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k) - gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k) - & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k) - gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k) - & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k) - gsclocx(k,i)= de_dxx*dxx_XYZ(k) - & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k) - enddo -c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3), -c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3) - -C to check gradient call subroutine check_grad - - 1 continue - enddo - return - end -c------------------------------------------------------------------------------ - double precision function enesc(x,xx,yy,zz,cost2,sint2) - implicit none - double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2, - & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6 - sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2 - & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy - & + x(10)*yy*zz - sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2 - & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy - & + x(20)*yy*zz - sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2 - & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy - & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3 - & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx - & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy - & +x(40)*xx*yy*zz - sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2 - & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy - & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3 - & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx - & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy - & +x(60)*xx*yy*zz - dsc_i = 0.743d0+x(61) - dp2_i = 1.9d0+x(62) - dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i - & *(xx*cost2+yy*sint2)) - dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i - & *(xx*cost2-yy*sint2)) - s1=(1+x(63))/(0.1d0 + dscp1) - s1_6=(1+x(64))/(0.1d0 + dscp1**6) - s2=(1+x(65))/(0.1d0 + dscp2) - s2_6=(1+x(65))/(0.1d0 + dscp2**6) - sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6) - & + (sumene4*cost2 +sumene2)*(s2+s2_6) - enesc=sumene - return - end -#endif -c------------------------------------------------------------------------------ - subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont) -C -C This procedure calculates two-body contact function g(rij) and its derivative: -C -C eps0ij ! x < -1 -C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1 -C 0 ! x > 1 -C -C where x=(rij-r0ij)/delta -C -C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy -C - implicit none - double precision rij,r0ij,eps0ij,fcont,fprimcont - double precision x,x2,x4,delta -c delta=0.02D0*r0ij -c delta=0.2D0*r0ij - x=(rij-r0ij)/delta - if (x.lt.-1.0D0) then - fcont=eps0ij - fprimcont=0.0D0 - else if (x.le.1.0D0) then - x2=x*x - x4=x2*x2 - fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0) - fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta - else - fcont=0.0D0 - fprimcont=0.0D0 - endif - return - end -c------------------------------------------------------------------------------ - subroutine splinthet(theti,delta,ss,ssder) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - thetup=pi-delta - thetlow=delta - if (theti.gt.pipol) then - call gcont(theti,thetup,1.0d0,delta,ss,ssder) - else - call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder) - ssder=-ssder - endif - return - end -c------------------------------------------------------------------------------ - subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim) - implicit none - double precision x,x0,delta,f0,f1,fprim0,f,fprim - double precision ksi,ksi2,ksi3,a1,a2,a3 - a1=fprim0*delta/(f1-f0) - a2=3.0d0-2.0d0*a1 - a3=a1-2.0d0 - ksi=(x-x0)/delta - ksi2=ksi*ksi - ksi3=ksi2*ksi - f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi)) - fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3)) - return - end -c------------------------------------------------------------------------------ - subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx) - implicit none - double precision x,x0,delta,f0x,f1x,fprim0x,fx - double precision ksi,ksi2,ksi3,a1,a2,a3 - ksi=(x-x0)/delta - ksi2=ksi*ksi - ksi3=ksi2*ksi - a1=fprim0x*delta - a2=3*(f1x-f0x)-2*fprim0x*delta - a3=fprim0x*delta-2*(f1x-f0x) - fx=f0x+a1*ksi+a2*ksi2+a3*ksi3 - return - end -C----------------------------------------------------------------------------- -#ifdef CRYST_TOR -C----------------------------------------------------------------------------- - subroutine etor(etors,edihcnstr) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.TORSION' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.TORCNSTR' - include 'COMMON.CONTROL' - logical lprn -C Set lprn=.true. for debugging - lprn=.false. -c lprn=.true. - etors=0.0D0 - do i=iphi_start,iphi_end - etors_ii=0.0D0 - itori=itortyp(itype(i-2)) - itori1=itortyp(itype(i-1)) - phii=phi(i) - gloci=0.0D0 -C Proline-Proline pair is a special case... - if (itori.eq.3 .and. itori1.eq.3) then - if (phii.gt.-dwapi3) then - cosphi=dcos(3*phii) - fac=1.0D0/(1.0D0-cosphi) - etorsi=v1(1,3,3)*fac - etorsi=etorsi+etorsi - etors=etors+etorsi-v1(1,3,3) - if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3) - gloci=gloci-3*fac*etorsi*dsin(3*phii) - endif - do j=1,3 - v1ij=v1(j+1,itori,itori1) - v2ij=v2(j+1,itori,itori1) - cosphi=dcos(j*phii) - sinphi=dsin(j*phii) - etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij) - if (energy_dec) etors_ii=etors_ii+ - & v2ij*sinphi+dabs(v1ij)+dabs(v2ij) - gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) - enddo - else - do j=1,nterm_old - v1ij=v1(j,itori,itori1) - v2ij=v2(j,itori,itori1) - cosphi=dcos(j*phii) - sinphi=dsin(j*phii) - etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij) - if (energy_dec) etors_ii=etors_ii+ - & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij) - gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) - enddo - endif - if (energy_dec) write (iout,'(a6,i5,0pf7.3)') - & 'etor',i,etors_ii - if (lprn) - & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') - & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) - gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci - write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) - enddo -! 6/20/98 - dihedral angle constraints - edihcnstr=0.0d0 - do i=1,ndih_constr - itori=idih_constr(i) - phii=phi(itori) - difi=phii-phi0(i) - if (difi.gt.drange(i)) then - difi=difi-drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 - else if (difi.lt.-drange(i)) then - difi=difi+drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 - endif -! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii, -! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) - enddo -! write (iout,*) 'edihcnstr',edihcnstr - return - end -c------------------------------------------------------------------------------ -c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA - subroutine e_modeller(ehomology_constr) - ehomology_constr=0.0 - write (iout,*) "!!!!!UWAGA, JESTEM W DZIWNEJ PETLI, TEST!!!!!" - return - end -C !!!!!!!! NIE CZYTANE !!!!!!!!!!! - -c------------------------------------------------------------------------------ - subroutine etor_d(etors_d) - etors_d=0.0d0 - return - end -c---------------------------------------------------------------------------- -#else - subroutine etor(etors,edihcnstr) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.TORSION' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.TORCNSTR' - include 'COMMON.CONTROL' - logical lprn -C Set lprn=.true. for debugging - lprn=.false. -c lprn=.true. - etors=0.0D0 - do i=iphi_start,iphi_end - etors_ii=0.0D0 - itori=itortyp(itype(i-2)) - itori1=itortyp(itype(i-1)) - phii=phi(i) - gloci=0.0D0 -C Regular cosine and sine terms - do j=1,nterm(itori,itori1) - v1ij=v1(j,itori,itori1) - v2ij=v2(j,itori,itori1) - cosphi=dcos(j*phii) - sinphi=dsin(j*phii) - etors=etors+v1ij*cosphi+v2ij*sinphi - if (energy_dec) etors_ii=etors_ii+ - & v1ij*cosphi+v2ij*sinphi - gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) - enddo -C Lorentz terms -C v1 -C E = SUM ----------------------------------- - v1 -C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1 -C - cosphi=dcos(0.5d0*phii) - sinphi=dsin(0.5d0*phii) - do j=1,nlor(itori,itori1) - vl1ij=vlor1(j,itori,itori1) - vl2ij=vlor2(j,itori,itori1) - vl3ij=vlor3(j,itori,itori1) - pom=vl2ij*cosphi+vl3ij*sinphi - pom1=1.0d0/(pom*pom+1.0d0) - etors=etors+vl1ij*pom1 - if (energy_dec) etors_ii=etors_ii+ - & vl1ij*pom1 - pom=-pom*pom1*pom1 - gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom - enddo -C Subtract the constant term - etors=etors-v0(itori,itori1) - if (energy_dec) write (iout,'(a6,i5,0pf7.3)') - & 'etor',i,etors_ii-v0(itori,itori1) - if (lprn) - & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') - & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) - gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci -c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) - enddo -! 6/20/98 - dihedral angle constraints - edihcnstr=0.0d0 -c do i=1,ndih_constr - do i=idihconstr_start,idihconstr_end - itori=idih_constr(i) - phii=phi(itori) - difi=pinorm(phii-phi0(i)) - if (difi.gt.drange(i)) then - difi=difi-drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 - else if (difi.lt.-drange(i)) then - difi=difi+drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 - else - difi=0.0 - endif -c write (iout,*) "gloci", gloc(i-3,icg) -cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii, -cd & rad2deg*phi0(i), rad2deg*drange(i), -cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) - enddo -cd write (iout,*) 'edihcnstr',edihcnstr - return - end -c---------------------------------------------------------------------------- -c LICZENIE WIEZOW Z ROWNANIA ENERGII MODELLERA - subroutine e_modeller(ehomology_constr) - implicit real*8 (a-h,o-z) - - integer nnn, i, j, k, ki, irec, l - integer katy, odleglosci, test7 - real*8 odleg, odleg2, odleg3, kat, kat2, kat3 - real*8 distance(799,799,19), dih_diff(799,19) - real*8 distancek(19), min_odl(799,799) - - - include 'DIMENSIONS' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.DERIV' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.MD' - include 'COMMON.CONTROL' - - - do i=1,19 - distancek(i)=9999999.9 - enddo - - - odleg=0.0 - odleg2=0.0 - kat=0.0 - kat2=0.0 - -c LICZENIE WKLADU DO ENERGI POCHODZACEGO Z WIEZOW NA ODLEGLOSCI - do i=1, lim_odl-1 - do j=i+2, lim_odl+1 - do k=1,constr_homology - distance(i,j,k)=(odl(i,j,k)-dist(i+1,j+1)) - distancek(k)=waga_dist*((distance(i,j,k)**2)/ - & (2*(sigma_odl(i,j,k))**2)) - enddo - - min_odl(i,j)=minval(distancek) - - do k=1,constr_homology - odleg3=-waga_dist*((distance(i,j,k)**2)/ - & (2*(sigma_odl(i,j,k))**2)) - odleg2=odleg2+dexp(odleg3+min_odl(i,j)) - - write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3, - & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=", - & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1), - & "sigma_odl(i,j,k)=", sigma_odl(i,j,k) - - enddo - odleg=odleg-dLOG(odleg2/constr_homology)+min_odl(i,j) - write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=", - & dLOG(odleg2),"-odleg=", -odleg - - odleg2=0.0 - enddo - enddo - -c LICZENIE WKLADU DO ENERGI POCHODZACEGO Z WIEZOW NA KATY W - do i=1, lim_dih - do k=1,constr_homology - dih_diff(i,k)=(dih(i,k)-beta(i+1,i+2,i+3,i+4)) - if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)= - & -(6.28318-dih_diff(i,k)) - if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)= - & 6.28318+dih_diff(i,k) - - kat3=-waga_angle*((dih_diff(i,k)**2)/ - & (2*(sigma_dih(i,k))**2)) -c write(iout,*) "w(i,k)=",w(i,k),"beta=",beta(i+1,i+2,i+3,i+4) - kat2=kat2+dexp(kat3) -c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3) -c write(*,*)"" - enddo - kat=kat-dLOG(kat2/constr_homology) - -ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=", -ccc & dLOG(kat2), "-kat=", -kat - - kat2=0.0 - enddo - - write(iout,748) "2odleg=", odleg, "kat=", kat,"suma=",odleg+kat - - - -c ---------------------------------------------------------------------- -c LICZENIE GRADIENTU -c ---------------------------------------------------------------------- - - sum_godl=0.0 - sum_sgodl=0.0 - -c GRADIENT DLA ODLEGLOSCI - do i=1, lim_odl-1 - do j=i+2, lim_odl+1 - do k=1,constr_homology - godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2)) - & *waga_dist)+min_odl(i,j)) - sgodl=godl*((-((distance(i,j,k))/ - & ((sigma_odl(i,j,k))**2)))*waga_dist) - - sum_godl=sum_godl+godl - sum_sgodl=sum_sgodl+sgodl - -c sgodl2=sgodl2+sgodl -c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1" -c write(iout,*) "constr_homology=",constr_homology -c write(iout,*) i, j, k, "TEST K" - enddo - - grad_odl3=((1/sum_godl)*sum_sgodl) - & /dist(i+1,j+1) - sum_godl=0.0 - sum_sgodl=0.0 - - -c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2" -c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2), -c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2)) - -ccc write(iout,*) godl, sgodl, grad_odl3 - -c grad_odl=grad_odl+grad_odl3 - - do jik=1,3 - ggodl=grad_odl3*(c(jik,i+1)-c(jik,j+1)) -ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1)) -ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl, -ccc & ghpbc(jik,i+1), ghpbc(jik,j+1) - ghpbc(jik,i+1)=ghpbc(jik,i+1)+ggodl - ghpbc(jik,j+1)=ghpbc(jik,j+1)-ggodl -ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl, -ccc & ghpbc(jik,i+1), ghpbc(jik,j+1) - - enddo - - enddo - enddo - - -c GRADIENT DLA KATOW - sum_gdih=0.0 - sum_sgdih=0.0 - do i=1, lim_dih - do k=1,constr_homology - gdih=dexp((-(dih_diff(i,k)**2)/(2*(sigma_dih(i,k))**2)) - & *waga_angle) - sgdih=gdih*((-((dih_diff(i,k))/ - & ((sigma_dih(i,k))**2)))*waga_angle) - - sum_gdih=sum_gdih+gdih - sum_sgdih=sum_sgdih+sgdih - enddo - grad_dih3=((1.0/sum_gdih)*sum_sgdih) - sum_gdih=0.0 - sum_sgdih=0.0 - -c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3 -ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3, -ccc & gloc(nphi+i-3,icg) - gloc(i+1,icg)=gloc(i+1,icg)+grad_dih3 -ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3, -ccc & gloc(nphi+i-3,icg) - - enddo - - -c CALKOWITY WKLAD DO ENERGII WYNIKAJACY Z WIEZOW - ehomology_constr=odleg+kat - return - - 748 format(a8,f12.3,a6,f12.3,a7,f12.3) - 747 format(a12,i4,i4,i4,f8.3,f8.3) - 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3) - 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3) - 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X, - & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3) - end - -c------------------------------------------------------------------------------ - - - - - subroutine etor_d(etors_d) -C 6/23/01 Compute double torsional energy - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.TORSION' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.TORCNSTR' - logical lprn -C Set lprn=.true. for debugging - lprn=.false. -c lprn=.true. - etors_d=0.0D0 - do i=iphid_start,iphid_end - itori=itortyp(itype(i-2)) - itori1=itortyp(itype(i-1)) - itori2=itortyp(itype(i)) - phii=phi(i) - phii1=phi(i+1) - gloci1=0.0D0 - gloci2=0.0D0 - do j=1,ntermd_1(itori,itori1,itori2) - v1cij=v1c(1,j,itori,itori1,itori2) - v1sij=v1s(1,j,itori,itori1,itori2) - v2cij=v1c(2,j,itori,itori1,itori2) - v2sij=v1s(2,j,itori,itori1,itori2) - cosphi1=dcos(j*phii) - sinphi1=dsin(j*phii) - cosphi2=dcos(j*phii1) - sinphi2=dsin(j*phii1) - etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+ - & v2cij*cosphi2+v2sij*sinphi2 - gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1) - gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2) - enddo - do k=2,ntermd_2(itori,itori1,itori2) - do l=1,k-1 - v1cdij = v2c(k,l,itori,itori1,itori2) - v2cdij = v2c(l,k,itori,itori1,itori2) - v1sdij = v2s(k,l,itori,itori1,itori2) - v2sdij = v2s(l,k,itori,itori1,itori2) - cosphi1p2=dcos(l*phii+(k-l)*phii1) - cosphi1m2=dcos(l*phii-(k-l)*phii1) - sinphi1p2=dsin(l*phii+(k-l)*phii1) - sinphi1m2=dsin(l*phii-(k-l)*phii1) - etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+ - & v1sdij*sinphi1p2+v2sdij*sinphi1m2 - gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2 - & -v1cdij*sinphi1p2-v2cdij*sinphi1m2) - gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2 - & -v1cdij*sinphi1p2+v2cdij*sinphi1m2) - enddo - enddo - gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1 - gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2 -c write (iout,*) "gloci", gloc(i-3,icg) - enddo - return - end -#endif -c------------------------------------------------------------------------------ - subroutine eback_sc_corr(esccor) -c 7/21/2007 Correlations between the backbone-local and side-chain-local -c conformational states; temporarily implemented as differences -c between UNRES torsional potentials (dependent on three types of -c residues) and the torsional potentials dependent on all 20 types -c of residues computed from AM1 energy surfaces of terminally-blocked -c amino-acid residues. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.TORSION' - include 'COMMON.SCCOR' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.CONTROL' - logical lprn -C Set lprn=.true. for debugging - lprn=.false. -c lprn=.true. -c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor - esccor=0.0D0 - do i=itau_start,itau_end - esccor_ii=0.0D0 - isccori=isccortyp(itype(i-2)) - isccori1=isccortyp(itype(i-1)) - phii=phi(i) -cccc Added 9 May 2012 -cc Tauangle is torsional engle depending on the value of first digit -c(see comment below) -cc Omicron is flat angle depending on the value of first digit -c(see comment below) - - - do intertyp=1,3 !intertyp -cc Added 09 May 2012 (Adasko) -cc Intertyp means interaction type of backbone mainchain correlation: -c 1 = SC...Ca...Ca...Ca -c 2 = Ca...Ca...Ca...SC -c 3 = SC...Ca...Ca...SCi - gloci=0.0D0 - if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. - & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. - & (itype(i-1).eq.21))) - & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) - & .or.(itype(i-2).eq.21))) - & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. - & (itype(i-1).eq.21)))) cycle - if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle - if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21)) - & cycle - do j=1,nterm_sccor(isccori,isccori1) - v1ij=v1sccor(j,intertyp,isccori,isccori1) - v2ij=v2sccor(j,intertyp,isccori,isccori1) - cosphi=dcos(j*tauangle(intertyp,i)) - sinphi=dsin(j*tauangle(intertyp,i)) - esccor=esccor+v1ij*cosphi+v2ij*sinphi - gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) - enddo - gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci -c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi -c &gloc_sc(intertyp,i-3,icg) - if (lprn) - & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') - & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1sccor(j,intertyp,itori,itori1),j=1,6) - & ,(v2sccor(j,intertyp,itori,itori1),j=1,6) - gsccor_loc(i-3)=gsccor_loc(i-3)+gloci - enddo !intertyp - enddo -c do i=1,nres -c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg) -c enddo - return - end -c---------------------------------------------------------------------------- - subroutine multibody(ecorr) -C This subroutine calculates multi-body contributions to energy following -C the idea of Skolnick et al. If side chains I and J make a contact and -C at the same time side chains I+1 and J+1 make a contact, an extra -C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - double precision gx(3),gx1(3) - logical lprn - -C Set lprn=.true. for debugging - lprn=.false. - - if (lprn) then - write (iout,'(a)') 'Contact function values:' - do i=nnt,nct-2 - write (iout,'(i2,20(1x,i2,f10.5))') - & i,(jcont(j,i),facont(j,i),j=1,num_cont(i)) - enddo - endif - ecorr=0.0D0 - do i=nnt,nct - do j=1,3 - gradcorr(j,i)=0.0D0 - gradxorr(j,i)=0.0D0 - enddo - enddo - do i=nnt,nct-2 - - DO ISHIFT = 3,4 - - i1=i+ishift - num_conti=num_cont(i) - num_conti1=num_cont(i1) - do jj=1,num_conti - j=jcont(jj,i) - do kk=1,num_conti1 - j1=jcont(kk,i1) - if (j1.eq.j+ishift .or. j1.eq.j-ishift) then -cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1, -cd & ' ishift=',ishift -C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously. -C The system gains extra energy. - ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk) - endif ! j1==j+-ishift - enddo ! kk - enddo ! jj - - ENDDO ! ISHIFT - - enddo ! i - return - end -c------------------------------------------------------------------------------ - double precision function esccorr(i,j,k,l,jj,kk) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - double precision gx(3),gx1(3) - logical lprn - lprn=.false. - eij=facont(jj,i) - ekl=facont(kk,k) -cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl -C Calculate the multi-body contribution to energy. -C Calculate multi-body contributions to the gradient. -cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3), -cd & k,l,(gacont(m,kk,k),m=1,3) - do m=1,3 - gx(m) =ekl*gacont(m,jj,i) - gx1(m)=eij*gacont(m,kk,k) - gradxorr(m,i)=gradxorr(m,i)-gx(m) - gradxorr(m,j)=gradxorr(m,j)+gx(m) - gradxorr(m,k)=gradxorr(m,k)-gx1(m) - gradxorr(m,l)=gradxorr(m,l)+gx1(m) - enddo - do m=i,j-1 - do ll=1,3 - gradcorr(ll,m)=gradcorr(ll,m)+gx(ll) - enddo - enddo - do m=k,l-1 - do ll=1,3 - gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll) - enddo - enddo - esccorr=-eij*ekl - return - end -c------------------------------------------------------------------------------ - subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1) -C This subroutine calculates multi-body contributions to hydrogen-bonding - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' -#ifdef MPI - include "mpif.h" - parameter (max_cont=maxconts) - parameter (max_dim=26) - integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error - double precision zapas(max_dim,maxconts,max_fg_procs), - & zapas_recv(max_dim,maxconts,max_fg_procs) - common /przechowalnia/ zapas - integer status(MPI_STATUS_SIZE),req(maxconts*2), - & status_array(MPI_STATUS_SIZE,maxconts*2) -#endif - include 'COMMON.SETUP' - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.CONTROL' - include 'COMMON.LOCAL' - double precision gx(3),gx1(3),time00 - logical lprn,ldone - -C Set lprn=.true. for debugging - lprn=.false. -#ifdef MPI - n_corr=0 - n_corr1=0 - if (nfgtasks.le.1) goto 30 - if (lprn) then - write (iout,'(a)') 'Contact function values before RECEIVE:' - do i=nnt,nct-2 - write (iout,'(2i3,50(1x,i2,f5.2))') - & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i), - & j=1,num_cont_hb(i)) - enddo - endif - call flush(iout) - do i=1,ntask_cont_from - ncont_recv(i)=0 - enddo - do i=1,ntask_cont_to - ncont_sent(i)=0 - enddo -c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to", -c & ntask_cont_to -C Make the list of contacts to send to send to other procesors -c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end -c call flush(iout) - do i=iturn3_start,iturn3_end -c write (iout,*) "make contact list turn3",i," num_cont", -c & num_cont_hb(i) - call add_hb_contact(i,i+2,iturn3_sent_local(1,i)) - enddo - do i=iturn4_start,iturn4_end -c write (iout,*) "make contact list turn4",i," num_cont", -c & num_cont_hb(i) - call add_hb_contact(i,i+3,iturn4_sent_local(1,i)) - enddo - do ii=1,nat_sent - i=iat_sent(ii) -c write (iout,*) "make contact list longrange",i,ii," num_cont", -c & num_cont_hb(i) - do j=1,num_cont_hb(i) - do k=1,4 - jjc=jcont_hb(j,i) - iproc=iint_sent_local(k,jjc,ii) -c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc - if (iproc.gt.0) then - ncont_sent(iproc)=ncont_sent(iproc)+1 - nn=ncont_sent(iproc) - zapas(1,nn,iproc)=i - zapas(2,nn,iproc)=jjc - zapas(3,nn,iproc)=facont_hb(j,i) - zapas(4,nn,iproc)=ees0p(j,i) - zapas(5,nn,iproc)=ees0m(j,i) - zapas(6,nn,iproc)=gacont_hbr(1,j,i) - zapas(7,nn,iproc)=gacont_hbr(2,j,i) - zapas(8,nn,iproc)=gacont_hbr(3,j,i) - zapas(9,nn,iproc)=gacontm_hb1(1,j,i) - zapas(10,nn,iproc)=gacontm_hb1(2,j,i) - zapas(11,nn,iproc)=gacontm_hb1(3,j,i) - zapas(12,nn,iproc)=gacontp_hb1(1,j,i) - zapas(13,nn,iproc)=gacontp_hb1(2,j,i) - zapas(14,nn,iproc)=gacontp_hb1(3,j,i) - zapas(15,nn,iproc)=gacontm_hb2(1,j,i) - zapas(16,nn,iproc)=gacontm_hb2(2,j,i) - zapas(17,nn,iproc)=gacontm_hb2(3,j,i) - zapas(18,nn,iproc)=gacontp_hb2(1,j,i) - zapas(19,nn,iproc)=gacontp_hb2(2,j,i) - zapas(20,nn,iproc)=gacontp_hb2(3,j,i) - zapas(21,nn,iproc)=gacontm_hb3(1,j,i) - zapas(22,nn,iproc)=gacontm_hb3(2,j,i) - zapas(23,nn,iproc)=gacontm_hb3(3,j,i) - zapas(24,nn,iproc)=gacontp_hb3(1,j,i) - zapas(25,nn,iproc)=gacontp_hb3(2,j,i) - zapas(26,nn,iproc)=gacontp_hb3(3,j,i) - endif - enddo - enddo - enddo - if (lprn) then - write (iout,*) - & "Numbers of contacts to be sent to other processors", - & (ncont_sent(i),i=1,ntask_cont_to) - write (iout,*) "Contacts sent" - do ii=1,ntask_cont_to - nn=ncont_sent(ii) - iproc=itask_cont_to(ii) - write (iout,*) nn," contacts to processor",iproc, - & " of CONT_TO_COMM group" - do i=1,nn - write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5) - enddo - enddo - call flush(iout) - endif - CorrelType=477 - CorrelID=fg_rank+1 - CorrelType1=478 - CorrelID1=nfgtasks+fg_rank+1 - ireq=0 -C Receive the numbers of needed contacts from other processors - do ii=1,ntask_cont_from - iproc=itask_cont_from(ii) - ireq=ireq+1 - call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType, - & FG_COMM,req(ireq),IERR) - enddo -c write (iout,*) "IRECV ended" -c call flush(iout) -C Send the number of contacts needed by other processors - do ii=1,ntask_cont_to - iproc=itask_cont_to(ii) - ireq=ireq+1 - call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType, - & FG_COMM,req(ireq),IERR) - enddo -c write (iout,*) "ISEND ended" -c write (iout,*) "number of requests (nn)",ireq - call flush(iout) - if (ireq.gt.0) - & call MPI_Waitall(ireq,req,status_array,ierr) -c write (iout,*) -c & "Numbers of contacts to be received from other processors", -c & (ncont_recv(i),i=1,ntask_cont_from) -c call flush(iout) -C Receive contacts - ireq=0 - do ii=1,ntask_cont_from - iproc=itask_cont_from(ii) - nn=ncont_recv(ii) -c write (iout,*) "Receiving",nn," contacts from processor",iproc, -c & " of CONT_TO_COMM group" - call flush(iout) - if (nn.gt.0) then - ireq=ireq+1 - call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim, - & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR) -c write (iout,*) "ireq,req",ireq,req(ireq) - endif - enddo -C Send the contacts to processors that need them - do ii=1,ntask_cont_to - iproc=itask_cont_to(ii) - nn=ncont_sent(ii) -c write (iout,*) nn," contacts to processor",iproc, -c & " of CONT_TO_COMM group" - if (nn.gt.0) then - ireq=ireq+1 - call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION, - & iproc,CorrelType1,FG_COMM,req(ireq),IERR) -c write (iout,*) "ireq,req",ireq,req(ireq) -c do i=1,nn -c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5) -c enddo - endif - enddo -c write (iout,*) "number of requests (contacts)",ireq -c write (iout,*) "req",(req(i),i=1,4) -c call flush(iout) - if (ireq.gt.0) - & call MPI_Waitall(ireq,req,status_array,ierr) - do iii=1,ntask_cont_from - iproc=itask_cont_from(iii) - nn=ncont_recv(iii) - if (lprn) then - write (iout,*) "Received",nn," contacts from processor",iproc, - & " of CONT_FROM_COMM group" - call flush(iout) - do i=1,nn - write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5) - enddo - call flush(iout) - endif - do i=1,nn - ii=zapas_recv(1,i,iii) -c Flag the received contacts to prevent double-counting - jj=-zapas_recv(2,i,iii) -c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj -c call flush(iout) - nnn=num_cont_hb(ii)+1 - num_cont_hb(ii)=nnn - jcont_hb(nnn,ii)=jj - facont_hb(nnn,ii)=zapas_recv(3,i,iii) - ees0p(nnn,ii)=zapas_recv(4,i,iii) - ees0m(nnn,ii)=zapas_recv(5,i,iii) - gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii) - gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii) - gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii) - gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii) - gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii) - gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii) - gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii) - gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii) - gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii) - gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii) - gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii) - gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii) - gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii) - gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii) - gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii) - gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii) - gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii) - gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii) - gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii) - gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii) - gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii) - enddo - enddo - call flush(iout) - if (lprn) then - write (iout,'(a)') 'Contact function values after receive:' - do i=nnt,nct-2 - write (iout,'(2i3,50(1x,i3,f5.2))') - & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i), - & j=1,num_cont_hb(i)) - enddo - call flush(iout) - endif - 30 continue -#endif - if (lprn) then - write (iout,'(a)') 'Contact function values:' - do i=nnt,nct-2 - write (iout,'(2i3,50(1x,i3,f5.2))') - & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i), - & j=1,num_cont_hb(i)) - enddo - endif - ecorr=0.0D0 -C Remove the loop below after debugging !!! - do i=nnt,nct - do j=1,3 - gradcorr(j,i)=0.0D0 - gradxorr(j,i)=0.0D0 - enddo - enddo -C Calculate the local-electrostatic correlation terms - do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end) - i1=i+1 - num_conti=num_cont_hb(i) - num_conti1=num_cont_hb(i+1) - do jj=1,num_conti - j=jcont_hb(jj,i) - jp=iabs(j) - do kk=1,num_conti1 - j1=jcont_hb(kk,i1) - jp1=iabs(j1) -c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1, -c & ' jj=',jj,' kk=',kk - if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0 - & .or. j.lt.0 .and. j1.gt.0) .and. - & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then -C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously. -C The system gains extra energy. - ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0) - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0) - n_corr=n_corr+1 - else if (j1.eq.j) then -C Contacts I-J and I-(J+1) occur simultaneously. -C The system loses extra energy. -c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0) - endif - enddo ! kk - do kk=1,num_conti - j1=jcont_hb(kk,i) -c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1, -c & ' jj=',jj,' kk=',kk - if (j1.eq.j+1) then -C Contacts I-J and (I+1)-J occur simultaneously. -C The system loses extra energy. -c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0) - endif ! j1==j+1 - enddo ! kk - enddo ! jj - enddo ! i - return - end -c------------------------------------------------------------------------------ - subroutine add_hb_contact(ii,jj,itask) - implicit real*8 (a-h,o-z) - include "DIMENSIONS" - include "COMMON.IOUNITS" - integer max_cont - integer max_dim - parameter (max_cont=maxconts) - parameter (max_dim=26) - include "COMMON.CONTACTS" - double precision zapas(max_dim,maxconts,max_fg_procs), - & zapas_recv(max_dim,maxconts,max_fg_procs) - common /przechowalnia/ zapas - integer i,j,ii,jj,iproc,itask(4),nn -c write (iout,*) "itask",itask - do i=1,2 - iproc=itask(i) - if (iproc.gt.0) then - do j=1,num_cont_hb(ii) - jjc=jcont_hb(j,ii) -c write (iout,*) "i",ii," j",jj," jjc",jjc - if (jjc.eq.jj) then - ncont_sent(iproc)=ncont_sent(iproc)+1 - nn=ncont_sent(iproc) - zapas(1,nn,iproc)=ii - zapas(2,nn,iproc)=jjc - zapas(3,nn,iproc)=facont_hb(j,ii) - zapas(4,nn,iproc)=ees0p(j,ii) - zapas(5,nn,iproc)=ees0m(j,ii) - zapas(6,nn,iproc)=gacont_hbr(1,j,ii) - zapas(7,nn,iproc)=gacont_hbr(2,j,ii) - zapas(8,nn,iproc)=gacont_hbr(3,j,ii) - zapas(9,nn,iproc)=gacontm_hb1(1,j,ii) - zapas(10,nn,iproc)=gacontm_hb1(2,j,ii) - zapas(11,nn,iproc)=gacontm_hb1(3,j,ii) - zapas(12,nn,iproc)=gacontp_hb1(1,j,ii) - zapas(13,nn,iproc)=gacontp_hb1(2,j,ii) - zapas(14,nn,iproc)=gacontp_hb1(3,j,ii) - zapas(15,nn,iproc)=gacontm_hb2(1,j,ii) - zapas(16,nn,iproc)=gacontm_hb2(2,j,ii) - zapas(17,nn,iproc)=gacontm_hb2(3,j,ii) - zapas(18,nn,iproc)=gacontp_hb2(1,j,ii) - zapas(19,nn,iproc)=gacontp_hb2(2,j,ii) - zapas(20,nn,iproc)=gacontp_hb2(3,j,ii) - zapas(21,nn,iproc)=gacontm_hb3(1,j,ii) - zapas(22,nn,iproc)=gacontm_hb3(2,j,ii) - zapas(23,nn,iproc)=gacontm_hb3(3,j,ii) - zapas(24,nn,iproc)=gacontp_hb3(1,j,ii) - zapas(25,nn,iproc)=gacontp_hb3(2,j,ii) - zapas(26,nn,iproc)=gacontp_hb3(3,j,ii) - exit - endif - enddo - endif - enddo - return - end -c------------------------------------------------------------------------------ - subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr, - & n_corr1) -C This subroutine calculates multi-body contributions to hydrogen-bonding - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' -#ifdef MPI - include "mpif.h" - parameter (max_cont=maxconts) - parameter (max_dim=70) - integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error - double precision zapas(max_dim,maxconts,max_fg_procs), - & zapas_recv(max_dim,maxconts,max_fg_procs) - common /przechowalnia/ zapas - integer status(MPI_STATUS_SIZE),req(maxconts*2), - & status_array(MPI_STATUS_SIZE,maxconts*2) -#endif - include 'COMMON.SETUP' - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.CHAIN' - include 'COMMON.CONTROL' - double precision gx(3),gx1(3) - integer num_cont_hb_old(maxres) - logical lprn,ldone - double precision eello4,eello5,eelo6,eello_turn6 - external eello4,eello5,eello6,eello_turn6 -C Set lprn=.true. for debugging - lprn=.false. - eturn6=0.0d0 -#ifdef MPI - do i=1,nres - num_cont_hb_old(i)=num_cont_hb(i) - enddo - n_corr=0 - n_corr1=0 - if (nfgtasks.le.1) goto 30 - if (lprn) then - write (iout,'(a)') 'Contact function values before RECEIVE:' - do i=nnt,nct-2 - write (iout,'(2i3,50(1x,i2,f5.2))') - & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i), - & j=1,num_cont_hb(i)) - enddo - endif - call flush(iout) - do i=1,ntask_cont_from - ncont_recv(i)=0 - enddo - do i=1,ntask_cont_to - ncont_sent(i)=0 - enddo -c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to", -c & ntask_cont_to -C Make the list of contacts to send to send to other procesors - do i=iturn3_start,iturn3_end -c write (iout,*) "make contact list turn3",i," num_cont", -c & num_cont_hb(i) - call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i)) - enddo - do i=iturn4_start,iturn4_end -c write (iout,*) "make contact list turn4",i," num_cont", -c & num_cont_hb(i) - call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i)) - enddo - do ii=1,nat_sent - i=iat_sent(ii) -c write (iout,*) "make contact list longrange",i,ii," num_cont", -c & num_cont_hb(i) - do j=1,num_cont_hb(i) - do k=1,4 - jjc=jcont_hb(j,i) - iproc=iint_sent_local(k,jjc,ii) -c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc - if (iproc.ne.0) then - ncont_sent(iproc)=ncont_sent(iproc)+1 - nn=ncont_sent(iproc) - zapas(1,nn,iproc)=i - zapas(2,nn,iproc)=jjc - zapas(3,nn,iproc)=d_cont(j,i) - ind=3 - do kk=1,3 - ind=ind+1 - zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i) - enddo - do kk=1,2 - do ll=1,2 - ind=ind+1 - zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i) - enddo - enddo - do jj=1,5 - do kk=1,3 - do ll=1,2 - do mm=1,2 - ind=ind+1 - zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i) - enddo - enddo - enddo - enddo - endif - enddo - enddo - enddo - if (lprn) then - write (iout,*) - & "Numbers of contacts to be sent to other processors", - & (ncont_sent(i),i=1,ntask_cont_to) - write (iout,*) "Contacts sent" - do ii=1,ntask_cont_to - nn=ncont_sent(ii) - iproc=itask_cont_to(ii) - write (iout,*) nn," contacts to processor",iproc, - & " of CONT_TO_COMM group" - do i=1,nn - write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10) - enddo - enddo - call flush(iout) - endif - CorrelType=477 - CorrelID=fg_rank+1 - CorrelType1=478 - CorrelID1=nfgtasks+fg_rank+1 - ireq=0 -C Receive the numbers of needed contacts from other processors - do ii=1,ntask_cont_from - iproc=itask_cont_from(ii) - ireq=ireq+1 - call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType, - & FG_COMM,req(ireq),IERR) - enddo -c write (iout,*) "IRECV ended" -c call flush(iout) -C Send the number of contacts needed by other processors - do ii=1,ntask_cont_to - iproc=itask_cont_to(ii) - ireq=ireq+1 - call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType, - & FG_COMM,req(ireq),IERR) - enddo -c write (iout,*) "ISEND ended" -c write (iout,*) "number of requests (nn)",ireq - call flush(iout) - if (ireq.gt.0) - & call MPI_Waitall(ireq,req,status_array,ierr) -c write (iout,*) -c & "Numbers of contacts to be received from other processors", -c & (ncont_recv(i),i=1,ntask_cont_from) -c call flush(iout) -C Receive contacts - ireq=0 - do ii=1,ntask_cont_from - iproc=itask_cont_from(ii) - nn=ncont_recv(ii) -c write (iout,*) "Receiving",nn," contacts from processor",iproc, -c & " of CONT_TO_COMM group" - call flush(iout) - if (nn.gt.0) then - ireq=ireq+1 - call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim, - & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR) -c write (iout,*) "ireq,req",ireq,req(ireq) - endif - enddo -C Send the contacts to processors that need them - do ii=1,ntask_cont_to - iproc=itask_cont_to(ii) - nn=ncont_sent(ii) -c write (iout,*) nn," contacts to processor",iproc, -c & " of CONT_TO_COMM group" - if (nn.gt.0) then - ireq=ireq+1 - call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION, - & iproc,CorrelType1,FG_COMM,req(ireq),IERR) -c write (iout,*) "ireq,req",ireq,req(ireq) -c do i=1,nn -c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5) -c enddo - endif - enddo -c write (iout,*) "number of requests (contacts)",ireq -c write (iout,*) "req",(req(i),i=1,4) -c call flush(iout) - if (ireq.gt.0) - & call MPI_Waitall(ireq,req,status_array,ierr) - do iii=1,ntask_cont_from - iproc=itask_cont_from(iii) - nn=ncont_recv(iii) - if (lprn) then - write (iout,*) "Received",nn," contacts from processor",iproc, - & " of CONT_FROM_COMM group" - call flush(iout) - do i=1,nn - write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10) - enddo - call flush(iout) - endif - do i=1,nn - ii=zapas_recv(1,i,iii) -c Flag the received contacts to prevent double-counting - jj=-zapas_recv(2,i,iii) -c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj -c call flush(iout) - nnn=num_cont_hb(ii)+1 - num_cont_hb(ii)=nnn - jcont_hb(nnn,ii)=jj - d_cont(nnn,ii)=zapas_recv(3,i,iii) - ind=3 - do kk=1,3 - ind=ind+1 - grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii) - enddo - do kk=1,2 - do ll=1,2 - ind=ind+1 - a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii) - enddo - enddo - do jj=1,5 - do kk=1,3 - do ll=1,2 - do mm=1,2 - ind=ind+1 - a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii) - enddo - enddo - enddo - enddo - enddo - enddo - call flush(iout) - if (lprn) then - write (iout,'(a)') 'Contact function values after receive:' - do i=nnt,nct-2 - write (iout,'(2i3,50(1x,i3,5f6.3))') - & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i), - & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i)) - enddo - call flush(iout) - endif - 30 continue -#endif - if (lprn) then - write (iout,'(a)') 'Contact function values:' - do i=nnt,nct-2 - write (iout,'(2i3,50(1x,i2,5f6.3))') - & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i), - & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i)) - enddo - endif - ecorr=0.0D0 - ecorr5=0.0d0 - ecorr6=0.0d0 -C Remove the loop below after debugging !!! - do i=nnt,nct - do j=1,3 - gradcorr(j,i)=0.0D0 - gradxorr(j,i)=0.0D0 - enddo - enddo -C Calculate the dipole-dipole interaction energies - if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then - do i=iatel_s,iatel_e+1 - num_conti=num_cont_hb(i) - do jj=1,num_conti - j=jcont_hb(jj,i) -#ifdef MOMENT - call dipole(i,j,jj) -#endif - enddo - enddo - endif -C Calculate the local-electrostatic correlation terms -c write (iout,*) "gradcorr5 in eello5 before loop" -c do iii=1,nres -c write (iout,'(i5,3f10.5)') -c & iii,(gradcorr5(jjj,iii),jjj=1,3) -c enddo - do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1) -c write (iout,*) "corr loop i",i - i1=i+1 - num_conti=num_cont_hb(i) - num_conti1=num_cont_hb(i+1) - do jj=1,num_conti - j=jcont_hb(jj,i) - jp=iabs(j) - do kk=1,num_conti1 - j1=jcont_hb(kk,i1) - jp1=iabs(j1) -c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1, -c & ' jj=',jj,' kk=',kk -c if (j1.eq.j+1 .or. j1.eq.j-1) then - if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0 - & .or. j.lt.0 .and. j1.gt.0) .and. - & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then -C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously. -C The system gains extra energy. - n_corr=n_corr+1 - sqd1=dsqrt(d_cont(jj,i)) - sqd2=dsqrt(d_cont(kk,i1)) - sred_geom = sqd1*sqd2 - IF (sred_geom.lt.cutoff_corr) THEN - call gcont(sred_geom,r0_corr,1.0D0,delt_corr, - & ekont,fprimcont) -cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1, -cd & ' jj=',jj,' kk=',kk - fac_prim1=0.5d0*sqd2/sqd1*fprimcont - fac_prim2=0.5d0*sqd1/sqd2*fprimcont - do l=1,3 - g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i) - g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1) - enddo - n_corr1=n_corr1+1 -cd write (iout,*) 'sred_geom=',sred_geom, -cd & ' ekont=',ekont,' fprim=',fprimcont, -cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2 -cd write (iout,*) "g_contij",g_contij -cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i) -cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1) - call calc_eello(i,jp,i+1,jp1,jj,kk) - if (wcorr4.gt.0.0d0) - & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk) - if (energy_dec.and.wcorr4.gt.0.0d0) - 1 write (iout,'(a6,4i5,0pf7.3)') - 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk) -c write (iout,*) "gradcorr5 before eello5" -c do iii=1,nres -c write (iout,'(i5,3f10.5)') -c & iii,(gradcorr5(jjj,iii),jjj=1,3) -c enddo - if (wcorr5.gt.0.0d0) - & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk) -c write (iout,*) "gradcorr5 after eello5" -c do iii=1,nres -c write (iout,'(i5,3f10.5)') -c & iii,(gradcorr5(jjj,iii),jjj=1,3) -c enddo - if (energy_dec.and.wcorr5.gt.0.0d0) - 1 write (iout,'(a6,4i5,0pf7.3)') - 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk) -cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6 -cd write(2,*)'ijkl',i,jp,i+1,jp1 - if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3 - & .or. wturn6.eq.0.0d0))then -cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1 - ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk) - if (energy_dec) write (iout,'(a6,4i5,0pf7.3)') - 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk) -cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5, -cd & 'ecorr6=',ecorr6 -cd write (iout,'(4e15.5)') sred_geom, -cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)), -cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)), -cd & dabs(eello6(i,jp,i+1,jp1,jj,kk)) - else if (wturn6.gt.0.0d0 - & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then -cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1 - eturn6=eturn6+eello_turn6(i,jj,kk) - if (energy_dec) write (iout,'(a6,4i5,0pf7.3)') - 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk) -cd write (2,*) 'multibody_eello:eturn6',eturn6 - endif - ENDIF -1111 continue - endif - enddo ! kk - enddo ! jj - enddo ! i - do i=1,nres - num_cont_hb(i)=num_cont_hb_old(i) - enddo -c write (iout,*) "gradcorr5 in eello5" -c do iii=1,nres -c write (iout,'(i5,3f10.5)') -c & iii,(gradcorr5(jjj,iii),jjj=1,3) -c enddo - return - end -c------------------------------------------------------------------------------ - subroutine add_hb_contact_eello(ii,jj,itask) - implicit real*8 (a-h,o-z) - include "DIMENSIONS" - include "COMMON.IOUNITS" - integer max_cont - integer max_dim - parameter (max_cont=maxconts) - parameter (max_dim=70) - include "COMMON.CONTACTS" - double precision zapas(max_dim,maxconts,max_fg_procs), - & zapas_recv(max_dim,maxconts,max_fg_procs) - common /przechowalnia/ zapas - integer i,j,ii,jj,iproc,itask(4),nn -c write (iout,*) "itask",itask - do i=1,2 - iproc=itask(i) - if (iproc.gt.0) then - do j=1,num_cont_hb(ii) - jjc=jcont_hb(j,ii) -c write (iout,*) "send turns i",ii," j",jj," jjc",jjc - if (jjc.eq.jj) then - ncont_sent(iproc)=ncont_sent(iproc)+1 - nn=ncont_sent(iproc) - zapas(1,nn,iproc)=ii - zapas(2,nn,iproc)=jjc - zapas(3,nn,iproc)=d_cont(j,ii) - ind=3 - do kk=1,3 - ind=ind+1 - zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii) - enddo - do kk=1,2 - do ll=1,2 - ind=ind+1 - zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii) - enddo - enddo - do jj=1,5 - do kk=1,3 - do ll=1,2 - do mm=1,2 - ind=ind+1 - zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii) - enddo - enddo - enddo - enddo - exit - endif - enddo - endif - enddo - return - end -c------------------------------------------------------------------------------ - double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - double precision gx(3),gx1(3) - logical lprn - lprn=.false. - eij=facont_hb(jj,i) - ekl=facont_hb(kk,k) - ees0pij=ees0p(jj,i) - ees0pkl=ees0p(kk,k) - ees0mij=ees0m(jj,i) - ees0mkl=ees0m(kk,k) - ekont=eij*ekl - ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl) -cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl) -C Following 4 lines for diagnostics. -cd ees0pkl=0.0D0 -cd ees0pij=1.0D0 -cd ees0mkl=0.0D0 -cd ees0mij=1.0D0 -c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)') -c & 'Contacts ',i,j, -c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l -c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees, -c & 'gradcorr_long' -C Calculate the multi-body contribution to energy. -c ecorr=ecorr+ekont*ees -C Calculate multi-body contributions to the gradient. - coeffpees0pij=coeffp*ees0pij - coeffmees0mij=coeffm*ees0mij - coeffpees0pkl=coeffp*ees0pkl - coeffmees0mkl=coeffm*ees0mkl - do ll=1,3 -cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i) - gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi - & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+ - & coeffmees0mkl*gacontm_hb1(ll,jj,i)) - gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi - & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+ - & coeffmees0mkl*gacontm_hb2(ll,jj,i)) -cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k) - gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk - & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+ - & coeffmees0mij*gacontm_hb1(ll,kk,k)) - gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk - & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+ - & coeffmees0mij*gacontm_hb2(ll,kk,k)) - gradlongij=ees*ekl*gacont_hbr(ll,jj,i)- - & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+ - & coeffmees0mkl*gacontm_hb3(ll,jj,i)) - gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij - gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij - gradlongkl=ees*eij*gacont_hbr(ll,kk,k)- - & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+ - & coeffmees0mij*gacontm_hb3(ll,kk,k)) - gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl - gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl -c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl - enddo -c write (iout,*) -cgrad do m=i+1,j-1 -cgrad do ll=1,3 -cgrad gradcorr(ll,m)=gradcorr(ll,m)+ -cgrad & ees*ekl*gacont_hbr(ll,jj,i)- -cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+ -cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i)) -cgrad enddo -cgrad enddo -cgrad do m=k+1,l-1 -cgrad do ll=1,3 -cgrad gradcorr(ll,m)=gradcorr(ll,m)+ -cgrad & ees*eij*gacont_hbr(ll,kk,k)- -cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+ -cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k)) -cgrad enddo -cgrad enddo -c write (iout,*) "ehbcorr",ekont*ees - ehbcorr=ekont*ees - return - end -#ifdef MOMENT -C--------------------------------------------------------------------------- - subroutine dipole(i,j,jj) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2), - & auxmat(2,2) - iti1 = itortyp(itype(i+1)) - if (j.lt.nres-1) then - itj1 = itortyp(itype(j+1)) - else - itj1=ntortyp+1 - endif - do iii=1,2 - dipi(iii,1)=Ub2(iii,i) - dipderi(iii)=Ub2der(iii,i) - dipi(iii,2)=b1(iii,iti1) - dipj(iii,1)=Ub2(iii,j) - dipderj(iii)=Ub2der(iii,j) - dipj(iii,2)=b1(iii,itj1) - enddo - kkk=0 - do iii=1,2 - call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1)) - do jjj=1,2 - kkk=kkk+1 - dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1)) - enddo - enddo - do kkk=1,5 - do lll=1,3 - mmm=0 - do iii=1,2 - call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii), - & auxvec(1)) - do jjj=1,2 - mmm=mmm+1 - dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1)) - enddo - enddo - enddo - enddo - call transpose2(a_chuj(1,1,jj,i),auxmat(1,1)) - call matvec2(auxmat(1,1),dipderi(1),auxvec(1)) - do iii=1,2 - dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii)) - enddo - call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1)) - do iii=1,2 - dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii)) - enddo - return - end -#endif -C--------------------------------------------------------------------------- - subroutine calc_eello(i,j,k,l,jj,kk) -C -C This subroutine computes matrices and vectors needed to calculate -C the fourth-, fifth-, and sixth-order local-electrostatic terms. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.FFIELD' - double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2), - & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2) - logical lprn - common /kutas/ lprn -cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l, -cd & ' jj=',jj,' kk=',kk -cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return -cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2) -cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2) - do iii=1,2 - do jjj=1,2 - aa1(iii,jjj)=a_chuj(iii,jjj,jj,i) - aa2(iii,jjj)=a_chuj(iii,jjj,kk,k) - enddo - enddo - call transpose2(aa1(1,1),aa1t(1,1)) - call transpose2(aa2(1,1),aa2t(1,1)) - do kkk=1,5 - do lll=1,3 - call transpose2(a_chuj_der(1,1,lll,kkk,jj,i), - & aa1tder(1,1,lll,kkk)) - call transpose2(a_chuj_der(1,1,lll,kkk,kk,k), - & aa2tder(1,1,lll,kkk)) - enddo - enddo - if (l.eq.j+1) then -C parallel orientation of the two CA-CA-CA frames. - if (i.gt.1) then - iti=itortyp(itype(i)) - else - iti=ntortyp+1 - endif - itk1=itortyp(itype(k+1)) - itj=itortyp(itype(j)) - if (l.lt.nres-1) then - itl1=itortyp(itype(l+1)) - else - itl1=ntortyp+1 - endif -C A1 kernel(j+1) A2T -cd do iii=1,2 -cd write (iout,'(3f10.5,5x,3f10.5)') -cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2) -cd enddo - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l), - & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1)) -C Following matrices are needed only for 6-th order cumulants - IF (wcorr6.gt.0.0d0) THEN - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l), - & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1)) - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l), - & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1), - & ADtEAderx(1,1,1,1,1,1)) - lprn=.false. - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l), - & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1), - & ADtEA1derx(1,1,1,1,1,1)) - ENDIF -C End 6-th order cumulants -cd lprn=.false. -cd if (lprn) then -cd write (2,*) 'In calc_eello6' -cd do iii=1,2 -cd write (2,*) 'iii=',iii -cd do kkk=1,5 -cd write (2,*) 'kkk=',kkk -cd do jjj=1,2 -cd write (2,'(3(2f10.5),5x)') -cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3) -cd enddo -cd enddo -cd enddo -cd endif - call transpose2(EUgder(1,1,k),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1)) - call transpose2(EUg(1,1,k),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1)) - call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1)) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1), - & EAEAderx(1,1,lll,kkk,iii,1)) - enddo - enddo - enddo -C A1T kernel(i+1) A2 - call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1), - & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k), - & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2)) -C Following matrices are needed only for 6-th order cumulants - IF (wcorr6.gt.0.0d0) THEN - call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1), - & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k), - & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2)) - call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1), - & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k), - & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2), - & ADtEAderx(1,1,1,1,1,2)) - call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1), - & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k), - & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2), - & ADtEA1derx(1,1,1,1,1,2)) - ENDIF -C End 6-th order cumulants - call transpose2(EUgder(1,1,l),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2)) - call transpose2(EUg(1,1,l),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2)) - call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2)) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2), - & EAEAderx(1,1,lll,kkk,iii,2)) - enddo - enddo - enddo -C AEAb1 and AEAb2 -C Calculate the vectors and their derivatives in virtual-bond dihedral angles. -C They are needed only when the fifth- or the sixth-order cumulants are -C indluded. - IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN - call transpose2(AEA(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1)) - call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1)) - call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1)) - call transpose2(AEAderg(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1)) - call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1)) - call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1)) - call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1)) - call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1)) - call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1)) - call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1)) - call transpose2(AEA(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2)) - call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2)) - call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2)) - call transpose2(AEAderg(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2)) - call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2)) - call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2)) - call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2)) - call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2)) - call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2)) - call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2)) -C Calculate the Cartesian derivatives of the vectors. - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti), - & AEAb1derx(1,lll,kkk,iii,1,1)) - call matvec2(auxmat(1,1),Ub2(1,i), - & AEAb2derx(1,lll,kkk,iii,1,1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1), - & AEAb1derx(1,lll,kkk,iii,2,1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1), - & AEAb2derx(1,lll,kkk,iii,2,1)) - call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj), - & AEAb1derx(1,lll,kkk,iii,1,2)) - call matvec2(auxmat(1,1),Ub2(1,j), - & AEAb2derx(1,lll,kkk,iii,1,2)) - call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1), - & AEAb1derx(1,lll,kkk,iii,2,2)) - call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1), - & AEAb2derx(1,lll,kkk,iii,2,2)) - enddo - enddo - enddo - ENDIF -C End vectors - else -C Antiparallel orientation of the two CA-CA-CA frames. - if (i.gt.1) then - iti=itortyp(itype(i)) - else - iti=ntortyp+1 - endif - itk1=itortyp(itype(k+1)) - itl=itortyp(itype(l)) - itj=itortyp(itype(j)) - if (j.lt.nres-1) then - itj1=itortyp(itype(j+1)) - else - itj1=ntortyp+1 - endif -C A2 kernel(j-1)T A1T - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j), - & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1)) -C Following matrices are needed only for 6-th order cumulants - IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and. - & j.eq.i+4 .and. l.eq.i+3)) THEN - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j), - & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1)) - call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j), - & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1), - & ADtEAderx(1,1,1,1,1,1)) - call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), - & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j), - & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1), - & ADtEA1derx(1,1,1,1,1,1)) - ENDIF -C End 6-th order cumulants - call transpose2(EUgder(1,1,k),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1)) - call transpose2(EUg(1,1,k),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1)) - call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1)) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1), - & EAEAderx(1,1,lll,kkk,iii,1)) - enddo - enddo - enddo -C A2T kernel(i+1)T A1 - call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1), - & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k), - & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2)) -C Following matrices are needed only for 6-th order cumulants - IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and. - & j.eq.i+4 .and. l.eq.i+3)) THEN - call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1), - & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k), - & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2)) - call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1), - & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k), - & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2), - & ADtEAderx(1,1,1,1,1,2)) - call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1), - & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k), - & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2), - & ADtEA1derx(1,1,1,1,1,2)) - ENDIF -C End 6-th order cumulants - call transpose2(EUgder(1,1,j),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2)) - call transpose2(EUg(1,1,j),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2)) - call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2)) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2), - & EAEAderx(1,1,lll,kkk,iii,2)) - enddo - enddo - enddo -C AEAb1 and AEAb2 -C Calculate the vectors and their derivatives in virtual-bond dihedral angles. -C They are needed only when the fifth- or the sixth-order cumulants are -C indluded. - IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or. - & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN - call transpose2(AEA(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1)) - call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1)) - call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1)) - call transpose2(AEAderg(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1)) - call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1)) - call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1)) - call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1)) - call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1)) - call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1)) - call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1)) - call transpose2(AEA(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2)) - call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2)) - call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2)) - call transpose2(AEAderg(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2)) - call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2)) - call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2)) - call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2)) - call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2)) - call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2)) - call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2)) -C Calculate the Cartesian derivatives of the vectors. - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti), - & AEAb1derx(1,lll,kkk,iii,1,1)) - call matvec2(auxmat(1,1),Ub2(1,i), - & AEAb2derx(1,lll,kkk,iii,1,1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1), - & AEAb1derx(1,lll,kkk,iii,2,1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1), - & AEAb2derx(1,lll,kkk,iii,2,1)) - call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itl), - & AEAb1derx(1,lll,kkk,iii,1,2)) - call matvec2(auxmat(1,1),Ub2(1,l), - & AEAb2derx(1,lll,kkk,iii,1,2)) - call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1), - & AEAb1derx(1,lll,kkk,iii,2,2)) - call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j), - & AEAb2derx(1,lll,kkk,iii,2,2)) - enddo - enddo - enddo - ENDIF -C End vectors - endif - return - end -C--------------------------------------------------------------------------- - subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp, - & KK,KKderg,AKA,AKAderg,AKAderx) - implicit none - integer nderg - logical transp - double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5), - & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2), - & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2) - integer iii,kkk,lll - integer jjj,mmm - logical lprn - common /kutas/ lprn - call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1)) - do iii=1,nderg - call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp, - & AKAderg(1,1,iii)) - enddo -cd if (lprn) write (2,*) 'In kernel' - do kkk=1,5 -cd if (lprn) write (2,*) 'kkk=',kkk - do lll=1,3 - call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1), - & KK(1,1),transp,AKAderx(1,1,lll,kkk,1)) -cd if (lprn) then -cd write (2,*) 'lll=',lll -cd write (2,*) 'iii=1' -cd do jjj=1,2 -cd write (2,'(3(2f10.5),5x)') -cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2) -cd enddo -cd endif - call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk), - & KK(1,1),transp,AKAderx(1,1,lll,kkk,2)) -cd if (lprn) then -cd write (2,*) 'lll=',lll -cd write (2,*) 'iii=2' -cd do jjj=1,2 -cd write (2,'(3(2f10.5),5x)') -cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2) -cd enddo -cd endif - enddo - enddo - return - end -C--------------------------------------------------------------------------- - double precision function eello4(i,j,k,l,jj,kk) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - double precision pizda(2,2),ggg1(3),ggg2(3) -cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then -cd eello4=0.0d0 -cd return -cd endif -cd print *,'eello4:',i,j,k,l,jj,kk -cd write (2,*) 'i',i,' j',j,' k',k,' l',l -cd call checkint4(i,j,k,l,jj,kk,eel4_num) -cold eij=facont_hb(jj,i) -cold ekl=facont_hb(kk,k) -cold ekont=eij*ekl - eel4=-EAEA(1,1,1)-EAEA(2,2,1) -cd eel41=-EAEA(1,1,2)-EAEA(2,2,2) - gcorr_loc(k-1)=gcorr_loc(k-1) - & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1)) - if (l.eq.j+1) then - gcorr_loc(l-1)=gcorr_loc(l-1) - & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1)) - else - gcorr_loc(j-1)=gcorr_loc(j-1) - & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1)) - endif - do iii=1,2 - do kkk=1,5 - do lll=1,3 - derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1) - & -EAEAderx(2,2,lll,kkk,iii,1) -cd derx(lll,kkk,iii)=0.0d0 - enddo - enddo - enddo -cd gcorr_loc(l-1)=0.0d0 -cd gcorr_loc(j-1)=0.0d0 -cd gcorr_loc(k-1)=0.0d0 -cd eel4=1.0d0 -cd write (iout,*)'Contacts have occurred for peptide groups', -cd & i,j,' fcont:',eij,' eij',' and ',k,l, -cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num - if (j.lt.nres-1) then - j1=j+1 - j2=j-1 - else - j1=j-1 - j2=j-2 - endif - if (l.lt.nres-1) then - l1=l+1 - l2=l-1 - else - l1=l-1 - l2=l-2 - endif - do ll=1,3 -cgrad ggg1(ll)=eel4*g_contij(ll,1) -cgrad ggg2(ll)=eel4*g_contij(ll,2) - glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1) - glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2) -cgrad ghalf=0.5d0*ggg1(ll) - gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1) - gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1) - gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1) - gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1) - gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij - gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij -cgrad ghalf=0.5d0*ggg2(ll) - gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2) - gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2) - gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2) - gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2) - gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl - gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl - enddo -cgrad do m=i+1,j-1 -cgrad do ll=1,3 -cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll) -cgrad enddo -cgrad enddo -cgrad do m=k+1,l-1 -cgrad do ll=1,3 -cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll) -cgrad enddo -cgrad enddo -cgrad do m=i+2,j2 -cgrad do ll=1,3 -cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1) -cgrad enddo -cgrad enddo -cgrad do m=k+2,l2 -cgrad do ll=1,3 -cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2) -cgrad enddo -cgrad enddo -cd do iii=1,nres-3 -cd write (2,*) iii,gcorr_loc(iii) -cd enddo - eello4=ekont*eel4 -cd write (2,*) 'ekont',ekont -cd write (iout,*) 'eello4',ekont*eel4 - return - end -C--------------------------------------------------------------------------- - double precision function eello5(i,j,k,l,jj,kk) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2) - double precision ggg1(3),ggg2(3) -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C C -C Parallel chains C -C C -C o o o o C -C /l\ / \ \ / \ / \ / C -C / \ / \ \ / \ / \ / C -C j| o |l1 | o | o| o | | o |o C -C \ |/k\| |/ \| / |/ \| |/ \| C -C \i/ \ / \ / / \ / \ C -C o k1 o C -C (I) (II) (III) (IV) C -C C -C eello5_1 eello5_2 eello5_3 eello5_4 C -C C -C Antiparallel chains C -C C -C o o o o C -C /j\ / \ \ / \ / \ / C -C / \ / \ \ / \ / \ / C -C j1| o |l | o | o| o | | o |o C -C \ |/k\| |/ \| / |/ \| |/ \| C -C \i/ \ / \ / / \ / \ C -C o k1 o C -C (I) (II) (III) (IV) C -C C -C eello5_1 eello5_2 eello5_3 eello5_4 C -C C -C o denotes a local interaction, vertical lines an electrostatic interaction. C -C C -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then -cd eello5=0.0d0 -cd return -cd endif -cd write (iout,*) -cd & 'EELLO5: Contacts have occurred for peptide groups',i,j, -cd & ' and',k,l - itk=itortyp(itype(k)) - itl=itortyp(itype(l)) - itj=itortyp(itype(j)) - eello5_1=0.0d0 - eello5_2=0.0d0 - eello5_3=0.0d0 - eello5_4=0.0d0 -cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num, -cd & eel5_3_num,eel5_4_num) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - derx(lll,kkk,iii)=0.0d0 - enddo - enddo - enddo -cd eij=facont_hb(jj,i) -cd ekl=facont_hb(kk,k) -cd ekont=eij*ekl -cd write (iout,*)'Contacts have occurred for peptide groups', -cd & i,j,' fcont:',eij,' eij',' and ',k,l -cd goto 1111 -C Contribution from the graph I. -cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1) -cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1) - call transpose2(EUg(1,1,k),auxmat(1,1)) - call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,i)) -C Explicit gradient in virtual-dihedral angles. - if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1) - & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k)) - & +0.5d0*scalar2(vv(1),Dtobr2der(1,i))) - call transpose2(EUgder(1,1,k),auxmat1(1,1)) - call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,i))) - call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - if (l.eq.j+1) then - if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1) - & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,i))) - else - if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1) - & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,i))) - endif -C Cartesian gradient - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1), - & pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - derx(lll,kkk,iii)=derx(lll,kkk,iii) - & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,i)) - enddo - enddo - enddo -c goto 1112 -c1111 continue -C Contribution from graph II - call transpose2(EE(1,1,itk),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk)) - & -0.5d0*scalar2(vv(1),Ctobr(1,k)) -C Explicit gradient in virtual-dihedral angles. - g_corr5_loc(k-1)=g_corr5_loc(k-1) - & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k)) - call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - if (l.eq.j+1) then - g_corr5_loc(l-1)=g_corr5_loc(l-1) - & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk)) - & -0.5d0*scalar2(vv(1),Ctobr(1,k))) - else - g_corr5_loc(j-1)=g_corr5_loc(j-1) - & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk)) - & -0.5d0*scalar2(vv(1),Ctobr(1,k))) - endif -C Cartesian gradient - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1), - & pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - derx(lll,kkk,iii)=derx(lll,kkk,iii) - & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk)) - & -0.5d0*scalar2(vv(1),Ctobr(1,k)) - enddo - enddo - enddo -cd goto 1112 -cd1111 continue - if (l.eq.j+1) then -cd goto 1110 -C Parallel orientation -C Contribution from graph III - call transpose2(EUg(1,1,l),auxmat(1,1)) - call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,j)) -C Explicit gradient in virtual-dihedral angles. - g_corr5_loc(j-1)=g_corr5_loc(j-1) - & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l)) - & +0.5d0*scalar2(vv(1),Dtobr2der(1,j))) - call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,j))) - call transpose2(EUgder(1,1,l),auxmat1(1,1)) - call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - g_corr5_loc(l-1)=g_corr5_loc(l-1) - & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,j))) -C Cartesian gradient - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1), - & pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - derx(lll,kkk,iii)=derx(lll,kkk,iii) - & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,j)) - enddo - enddo - enddo -cd goto 1112 -C Contribution from graph IV -cd1110 continue - call transpose2(EE(1,1,itl),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl)) - & -0.5d0*scalar2(vv(1),Ctobr(1,l)) -C Explicit gradient in virtual-dihedral angles. - g_corr5_loc(l-1)=g_corr5_loc(l-1) - & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l)) - call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl)) - & -0.5d0*scalar2(vv(1),Ctobr(1,l))) -C Cartesian gradient - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2), - & pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - derx(lll,kkk,iii)=derx(lll,kkk,iii) - & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl)) - & -0.5d0*scalar2(vv(1),Ctobr(1,l)) - enddo - enddo - enddo - else -C Antiparallel orientation -C Contribution from graph III -c goto 1110 - call transpose2(EUg(1,1,j),auxmat(1,1)) - call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,l)) -C Explicit gradient in virtual-dihedral angles. - g_corr5_loc(l-1)=g_corr5_loc(l-1) - & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j)) - & +0.5d0*scalar2(vv(1),Dtobr2der(1,l))) - call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,l))) - call transpose2(EUgder(1,1,j),auxmat1(1,1)) - call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - g_corr5_loc(j-1)=g_corr5_loc(j-1) - & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,l))) -C Cartesian gradient - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1), - & pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii) - & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j)) - & +0.5d0*scalar2(vv(1),Dtobr2(1,l)) - enddo - enddo - enddo -cd goto 1112 -C Contribution from graph IV -1110 continue - call transpose2(EE(1,1,itj),auxmat(1,1)) - call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj)) - & -0.5d0*scalar2(vv(1),Ctobr(1,j)) -C Explicit gradient in virtual-dihedral angles. - g_corr5_loc(j-1)=g_corr5_loc(j-1) - & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j)) - call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj)) - & -0.5d0*scalar2(vv(1),Ctobr(1,j))) -C Cartesian gradient - do iii=1,2 - do kkk=1,5 - do lll=1,3 - call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2), - & pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii) - & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj)) - & -0.5d0*scalar2(vv(1),Ctobr(1,j)) - enddo - enddo - enddo - endif -1112 continue - eel5=eello5_1+eello5_2+eello5_3+eello5_4 -cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then -cd write (2,*) 'ijkl',i,j,k,l -cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2, -cd & ' eello5_3',eello5_3,' eello5_4',eello5_4 -cd endif -cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num -cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num -cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num -cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num - if (j.lt.nres-1) then - j1=j+1 - j2=j-1 - else - j1=j-1 - j2=j-2 - endif - if (l.lt.nres-1) then - l1=l+1 - l2=l-1 - else - l1=l-1 - l2=l-2 - endif -cd eij=1.0d0 -cd ekl=1.0d0 -cd ekont=1.0d0 -cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont -C 2/11/08 AL Gradients over DC's connecting interacting sites will be -C summed up outside the subrouine as for the other subroutines -C handling long-range interactions. The old code is commented out -C with "cgrad" to keep track of changes. - do ll=1,3 -cgrad ggg1(ll)=eel5*g_contij(ll,1) -cgrad ggg2(ll)=eel5*g_contij(ll,2) - gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1) - gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2) -c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)') -c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1), -c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2), -c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont -c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)') -c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1), -c & gradcorr5ij, -c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl -cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i) -cgrad ghalf=0.5d0*ggg1(ll) -cd ghalf=0.0d0 - gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1) - gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1) - gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1) - gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1) - gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij - gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij -cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k) -cgrad ghalf=0.5d0*ggg2(ll) -cd ghalf=0.0d0 - gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2) - gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2) - gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2) - gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2) - gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl - gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl - enddo -cd goto 1112 -cgrad do m=i+1,j-1 -cgrad do ll=1,3 -cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i) -cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll) -cgrad enddo -cgrad enddo -cgrad do m=k+1,l-1 -cgrad do ll=1,3 -cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k) -cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll) -cgrad enddo -cgrad enddo -c1112 continue -cgrad do m=i+2,j2 -cgrad do ll=1,3 -cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1) -cgrad enddo -cgrad enddo -cgrad do m=k+2,l2 -cgrad do ll=1,3 -cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2) -cgrad enddo -cgrad enddo -cd do iii=1,nres-3 -cd write (2,*) iii,g_corr5_loc(iii) -cd enddo - eello5=ekont*eel5 -cd write (2,*) 'ekont',ekont -cd write (iout,*) 'eello5',ekont*eel5 - return - end -c-------------------------------------------------------------------------- - double precision function eello6(i,j,k,l,jj,kk) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.FFIELD' - double precision ggg1(3),ggg2(3) -cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then -cd eello6=0.0d0 -cd return -cd endif -cd write (iout,*) -cd & 'EELLO6: Contacts have occurred for peptide groups',i,j, -cd & ' and',k,l - eello6_1=0.0d0 - eello6_2=0.0d0 - eello6_3=0.0d0 - eello6_4=0.0d0 - eello6_5=0.0d0 - eello6_6=0.0d0 -cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num, -cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - derx(lll,kkk,iii)=0.0d0 - enddo - enddo - enddo -cd eij=facont_hb(jj,i) -cd ekl=facont_hb(kk,k) -cd ekont=eij*ekl -cd eij=1.0d0 -cd ekl=1.0d0 -cd ekont=1.0d0 - if (l.eq.j+1) then - eello6_1=eello6_graph1(i,j,k,l,1,.false.) - eello6_2=eello6_graph1(j,i,l,k,2,.false.) - eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.) - eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.) - eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.) - eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.) - else - eello6_1=eello6_graph1(i,j,k,l,1,.false.) - eello6_2=eello6_graph1(l,k,j,i,2,.true.) - eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.) - eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.) - if (wturn6.eq.0.0d0 .or. j.ne.i+4) then - eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.) - else - eello6_5=0.0d0 - endif - eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.) - endif -C If turn contributions are considered, they will be handled separately. - eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6 -cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num -cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num -cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num -cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num -cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num -cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num -cd goto 1112 - if (j.lt.nres-1) then - j1=j+1 - j2=j-1 - else - j1=j-1 - j2=j-2 - endif - if (l.lt.nres-1) then - l1=l+1 - l2=l-1 - else - l1=l-1 - l2=l-2 - endif - do ll=1,3 -cgrad ggg1(ll)=eel6*g_contij(ll,1) -cgrad ggg2(ll)=eel6*g_contij(ll,2) -cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i) -cgrad ghalf=0.5d0*ggg1(ll) -cd ghalf=0.0d0 - gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1) - gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2) - gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1) - gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1) - gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1) - gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1) - gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij - gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij -cgrad ghalf=0.5d0*ggg2(ll) -cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k) -cd ghalf=0.0d0 - gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2) - gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2) - gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2) - gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2) - gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl - gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl - enddo -cd goto 1112 -cgrad do m=i+1,j-1 -cgrad do ll=1,3 -cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i) -cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll) -cgrad enddo -cgrad enddo -cgrad do m=k+1,l-1 -cgrad do ll=1,3 -cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k) -cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll) -cgrad enddo -cgrad enddo -cgrad1112 continue -cgrad do m=i+2,j2 -cgrad do ll=1,3 -cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1) -cgrad enddo -cgrad enddo -cgrad do m=k+2,l2 -cgrad do ll=1,3 -cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2) -cgrad enddo -cgrad enddo -cd do iii=1,nres-3 -cd write (2,*) iii,g_corr6_loc(iii) -cd enddo - eello6=ekont*eel6 -cd write (2,*) 'ekont',ekont -cd write (iout,*) 'eello6',ekont*eel6 - return - end -c-------------------------------------------------------------------------- - double precision function eello6_graph1(i,j,k,l,imat,swap) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2) - logical swap - logical lprn - common /kutas/ lprn -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ /j\ -C / \ / \ -C /| o | | o |\ -C \ j|/k\| / \ |/k\|l / -C \ / \ / \ / \ / -C o o o o -C i i -C -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - itk=itortyp(itype(k)) - s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i)) - s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k)) - s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k)) - call transpose2(EUgC(1,1,k),auxmat(1,1)) - call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1)) - vv1(1)=pizda1(1,1)-pizda1(2,2) - vv1(2)=pizda1(1,2)+pizda1(2,1) - s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i)) - vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk) - vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk) - s5=scalar2(vv(1),Dtobr2(1,i)) -cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5 - eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5) - if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1) - & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i)) - & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k)) - & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k)) - & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i)) - & +scalar2(vv(1),Dtobr2der(1,i))) - call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1)) - vv1(1)=pizda1(1,1)-pizda1(2,2) - vv1(2)=pizda1(1,2)+pizda1(2,1) - vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk) - vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk) - if (l.eq.j+1) then - g_corr6_loc(l-1)=g_corr6_loc(l-1) - & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i)) - & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k)) - & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k)) - & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i)))) - else - g_corr6_loc(j-1)=g_corr6_loc(j-1) - & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i)) - & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k)) - & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k)) - & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i)))) - endif - call transpose2(EUgCder(1,1,k),auxmat(1,1)) - call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1)) - vv1(1)=pizda1(1,1)-pizda1(2,2) - vv1(2)=pizda1(1,2)+pizda1(2,1) - if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1) - & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k)) - & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k)) - & +0.5d0*scalar2(vv1(1),Dtobr2(1,i)))) - do iii=1,2 - if (swap) then - ind=3-iii - else - ind=iii - endif - do kkk=1,5 - do lll=1,3 - s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i)) - s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k)) - s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k)) - call transpose2(EUgC(1,1,k),auxmat(1,1)) - call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1), - & pizda1(1,1)) - vv1(1)=pizda1(1,1)-pizda1(2,2) - vv1(2)=pizda1(1,2)+pizda1(2,1) - s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i)) - vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk) - & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk) - vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk) - & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk) - s5=scalar2(vv(1),Dtobr2(1,i)) - derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5) - enddo - enddo - enddo - return - end -c---------------------------------------------------------------------------- - double precision function eello6_graph2(i,j,k,l,jj,kk,swap) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - logical swap - double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(2),auxmat1(2,2) - logical lprn - common /kutas/ lprn -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C C -C Parallel Antiparallel C -C C -C o o C -C \ /l\ /j\ / C -C \ / \ / \ / C -C o| o | | o |o C -C \ j|/k\| \ |/k\|l C -C \ / \ \ / \ C -C o o C -C i i C -C C -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l -C AL 7/4/01 s1 would occur in the sixth-order moment, -C but not in a cluster cumulant -#ifdef MOMENT - s1=dip(1,jj,i)*dip(1,kk,k) -#endif - call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1)) - s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1)) - call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1)) - s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1)) - call transpose2(EUg(1,1,k),auxmat(1,1)) - call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i)) -cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4 -#ifdef MOMENT - eello6_graph2=-(s1+s2+s3+s4) -#else - eello6_graph2=-(s2+s3+s4) -#endif -c eello6_graph2=-s3 -C Derivatives in gamma(i-1) - if (i.gt.1) then -#ifdef MOMENT - s1=dipderg(1,jj,i)*dip(1,kk,k) -#endif - s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1)) - call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1)) - s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1)) - s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i)) -#ifdef MOMENT - g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4) -#else - g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4) -#endif -c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3 - endif -C Derivatives in gamma(k-1) -#ifdef MOMENT - s1=dip(1,jj,i)*dipderg(1,kk,k) -#endif - call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1)) - s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1)) - call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1)) - s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1)) - call transpose2(EUgder(1,1,k),auxmat1(1,1)) - call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i)) -#ifdef MOMENT - g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4) -#else - g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4) -#endif -c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3 -C Derivatives in gamma(j-1) or gamma(l-1) - if (j.gt.1) then -#ifdef MOMENT - s1=dipderg(3,jj,i)*dip(1,kk,k) -#endif - call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1)) - s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1)) - s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1)) - call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i)) -#ifdef MOMENT - if (swap) then - g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1 - else - g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1 - endif -#endif - g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4) -c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3 - endif -C Derivatives in gamma(l-1) or gamma(j-1) - if (l.gt.1) then -#ifdef MOMENT - s1=dip(1,jj,i)*dipderg(3,kk,k) -#endif - call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1)) - s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1)) - call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1)) - s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1)) - call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i)) -#ifdef MOMENT - if (swap) then - g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1 - else - g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1 - endif -#endif - g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4) -c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3 - endif -C Cartesian derivatives. - if (lprn) then - write (2,*) 'In eello6_graph2' - do iii=1,2 - write (2,*) 'iii=',iii - do kkk=1,5 - write (2,*) 'kkk=',kkk - do jjj=1,2 - write (2,'(3(2f10.5),5x)') - & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3) - enddo - enddo - enddo - endif - do iii=1,2 - do kkk=1,5 - do lll=1,3 -#ifdef MOMENT - if (iii.eq.1) then - s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k) - else - s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k) - endif -#endif - call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k), - & auxvec(1)) - s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1)) - call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l), - & auxvec(1)) - s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1)) - call transpose2(EUg(1,1,k),auxmat(1,1)) - call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1), - & pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(1,2)+pizda(2,1) - s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i)) -cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4 -#ifdef MOMENT - derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4) -#else - derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4) -#endif - if (swap) then - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3 - else - derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3 - endif - enddo - enddo - enddo - return - end -c---------------------------------------------------------------------------- - double precision function eello6_graph3(i,j,k,l,jj,kk,swap) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2) - logical swap -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C C -C Parallel Antiparallel C -C C -C o o C -C /l\ / \ /j\ C -C / \ / \ / \ C -C /| o |o o| o |\ C -C j|/k\| / |/k\|l / C -C / \ / / \ / C -C / o / o C -C i i C -C C -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C 4/7/01 AL Component s1 was removed, because it pertains to the respective -C energy moment and not to the cluster cumulant. - iti=itortyp(itype(i)) - if (j.lt.nres-1) then - itj1=itortyp(itype(j+1)) - else - itj1=ntortyp+1 - endif - itk=itortyp(itype(k)) - itk1=itortyp(itype(k+1)) - if (l.lt.nres-1) then - itl1=itortyp(itype(l+1)) - else - itl1=ntortyp+1 - endif -#ifdef MOMENT - s1=dip(4,jj,i)*dip(4,kk,k) -#endif - call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1)) - s2=0.5d0*scalar2(b1(1,itk),auxvec(1)) - call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1)) - s3=0.5d0*scalar2(b1(1,itj1),auxvec(1)) - call transpose2(EE(1,1,itk),auxmat(1,1)) - call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - s4=-0.25d0*scalar2(vv(1),Ctobr(1,k)) -cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4, -cd & "sum",-(s2+s3+s4) -#ifdef MOMENT - eello6_graph3=-(s1+s2+s3+s4) -#else - eello6_graph3=-(s2+s3+s4) -#endif -c eello6_graph3=-s4 -C Derivatives in gamma(k-1) - call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1)) - s3=0.5d0*scalar2(b1(1,itj1),auxvec(1)) - s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k)) - g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4) -C Derivatives in gamma(l-1) - call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1)) - s2=0.5d0*scalar2(b1(1,itk),auxvec(1)) - call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - s4=-0.25d0*scalar2(vv(1),Ctobr(1,k)) - g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4) -C Cartesian derivatives. - do iii=1,2 - do kkk=1,5 - do lll=1,3 -#ifdef MOMENT - if (iii.eq.1) then - s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k) - else - s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k) - endif -#endif - call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1), - & auxvec(1)) - s2=0.5d0*scalar2(b1(1,itk),auxvec(1)) - call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1), - & auxvec(1)) - s3=0.5d0*scalar2(b1(1,itj1),auxvec(1)) - call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1), - & pizda(1,1)) - vv(1)=pizda(1,1)+pizda(2,2) - vv(2)=pizda(2,1)-pizda(1,2) - s4=-0.25d0*scalar2(vv(1),Ctobr(1,k)) -#ifdef MOMENT - derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4) -#else - derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4) -#endif - if (swap) then - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3 - else - derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3 - endif -c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4 - enddo - enddo - enddo - return - end -c---------------------------------------------------------------------------- - double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.FFIELD' - double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxmat1(2,2) - logical swap -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C C -C Parallel Antiparallel C -C C -C o o C -C /l\ / \ /j\ C -C / \ / \ / \ C -C /| o |o o| o |\ C -C \ j|/k\| \ |/k\|l C -C \ / \ \ / \ C -C o \ o \ C -C i i C -C C -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C 4/7/01 AL Component s1 was removed, because it pertains to the respective -C energy moment and not to the cluster cumulant. -cd write (2,*) 'eello_graph4: wturn6',wturn6 - iti=itortyp(itype(i)) - itj=itortyp(itype(j)) - if (j.lt.nres-1) then - itj1=itortyp(itype(j+1)) - else - itj1=ntortyp+1 - endif - itk=itortyp(itype(k)) - if (k.lt.nres-1) then - itk1=itortyp(itype(k+1)) - else - itk1=ntortyp+1 - endif - itl=itortyp(itype(l)) - if (l.lt.nres-1) then - itl1=itortyp(itype(l+1)) - else - itl1=ntortyp+1 - endif -cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l -cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk, -cd & ' itl',itl,' itl1',itl1 -#ifdef MOMENT - if (imat.eq.1) then - s1=dip(3,jj,i)*dip(3,kk,k) - else - s1=dip(2,jj,j)*dip(2,kk,l) - endif -#endif - call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1)) - s2=0.5d0*scalar2(Ub2(1,i),auxvec(1)) - if (j.eq.l+1) then - call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1)) - else - call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1)) - endif - call transpose2(EUg(1,1,k),auxmat(1,1)) - call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(2,1)+pizda(1,2) - s4=0.25d0*scalar2(vv(1),Dtobr2(1,i)) -cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4 -#ifdef MOMENT - eello6_graph4=-(s1+s2+s3+s4) -#else - eello6_graph4=-(s2+s3+s4) -#endif -C Derivatives in gamma(i-1) - if (i.gt.1) then -#ifdef MOMENT - if (imat.eq.1) then - s1=dipderg(2,jj,i)*dip(3,kk,k) - else - s1=dipderg(4,jj,j)*dip(2,kk,l) - endif -#endif - s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1)) - if (j.eq.l+1) then - call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1)) - else - call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1)) - endif - s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i)) - if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then -cd write (2,*) 'turn6 derivatives' -#ifdef MOMENT - gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4) -#else - gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4) -#endif - else -#ifdef MOMENT - g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4) -#else - g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4) -#endif - endif - endif -C Derivatives in gamma(k-1) -#ifdef MOMENT - if (imat.eq.1) then - s1=dip(3,jj,i)*dipderg(2,kk,k) - else - s1=dip(2,jj,j)*dipderg(4,kk,l) - endif -#endif - call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1)) - s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1)) - if (j.eq.l+1) then - call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1)) - else - call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1)) - endif - call transpose2(EUgder(1,1,k),auxmat1(1,1)) - call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(2,1)+pizda(1,2) - s4=0.25d0*scalar2(vv(1),Dtobr2(1,i)) - if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then -#ifdef MOMENT - gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4) -#else - gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4) -#endif - else -#ifdef MOMENT - g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4) -#else - g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4) -#endif - endif -C Derivatives in gamma(j-1) or gamma(l-1) - if (l.eq.j+1 .and. l.gt.1) then - call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1)) - s2=0.5d0*scalar2(Ub2(1,i),auxvec(1)) - call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(2,1)+pizda(1,2) - s4=0.25d0*scalar2(vv(1),Dtobr2(1,i)) - g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4) - else if (j.gt.1) then - call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1)) - s2=0.5d0*scalar2(Ub2(1,i),auxvec(1)) - call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(2,1)+pizda(1,2) - s4=0.25d0*scalar2(vv(1),Dtobr2(1,i)) - if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then - gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4) - else - g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4) - endif - endif -C Cartesian derivatives. - do iii=1,2 - do kkk=1,5 - do lll=1,3 -#ifdef MOMENT - if (iii.eq.1) then - if (imat.eq.1) then - s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k) - else - s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l) - endif - else - if (imat.eq.1) then - s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k) - else - s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l) - endif - endif -#endif - call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k), - & auxvec(1)) - s2=0.5d0*scalar2(Ub2(1,i),auxvec(1)) - if (j.eq.l+1) then - call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat), - & b1(1,itj1),auxvec(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec(1)) - else - call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat), - & b1(1,itl1),auxvec(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec(1)) - endif - call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1), - & pizda(1,1)) - vv(1)=pizda(1,1)-pizda(2,2) - vv(2)=pizda(2,1)+pizda(1,2) - s4=0.25d0*scalar2(vv(1),Dtobr2(1,i)) - if (swap) then - if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then -#ifdef MOMENT - derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii) - & -(s1+s2+s4) -#else - derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii) - & -(s2+s4) -#endif - derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3 - else -#ifdef MOMENT - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4) -#else - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4) -#endif - derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3 - endif - else -#ifdef MOMENT - derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4) -#else - derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4) -#endif - if (l.eq.j+1) then - derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3 - else - derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3 - endif - endif - enddo - enddo - enddo - return - end -c---------------------------------------------------------------------------- - double precision function eello_turn6(i,jj,kk) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' - include 'COMMON.TORSION' - include 'COMMON.VAR' - include 'COMMON.GEO' - double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2), - & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2), - & ggg1(3),ggg2(3) - double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2), - & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2) -C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to -C the respective energy moment and not to the cluster cumulant. - s1=0.0d0 - s8=0.0d0 - s13=0.0d0 -c - eello_turn6=0.0d0 - j=i+4 - k=i+1 - l=i+3 - iti=itortyp(itype(i)) - itk=itortyp(itype(k)) - itk1=itortyp(itype(k+1)) - itl=itortyp(itype(l)) - itj=itortyp(itype(j)) -cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj -cd write (2,*) 'i',i,' k',k,' j',j,' l',l -cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then -cd eello6=0.0d0 -cd return -cd endif -cd write (iout,*) -cd & 'EELLO6: Contacts have occurred for peptide groups',i,j, -cd & ' and',k,l -cd call checkint_turn6(i,jj,kk,eel_turn6_num) - do iii=1,2 - do kkk=1,5 - do lll=1,3 - derx_turn(lll,kkk,iii)=0.0d0 - enddo - enddo - enddo -cd eij=1.0d0 -cd ekl=1.0d0 -cd ekont=1.0d0 - eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.) -cd eello6_5=0.0d0 -cd write (2,*) 'eello6_5',eello6_5 -#ifdef MOMENT - call transpose2(AEA(1,1,1),auxmat(1,1)) - call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1)) - ss1=scalar2(Ub2(1,i+2),b1(1,itl)) - s1 = (auxmat(1,1)+auxmat(2,2))*ss1 -#endif - call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1)) - call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1)) - s2 = scalar2(b1(1,itk),vtemp1(1)) -#ifdef MOMENT - call transpose2(AEA(1,1,2),atemp(1,1)) - call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1)) - call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1)) - s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1)) -#endif - call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1)) - s12 = scalar2(Ub2(1,i+2),vtemp3(1)) -#ifdef MOMENT - call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1)) - call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1)) - call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1)) - call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1)) - ss13 = scalar2(b1(1,itk),vtemp4(1)) - s13 = (gtemp(1,1)+gtemp(2,2))*ss13 -#endif -c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13 -c s1=0.0d0 -c s2=0.0d0 -c s8=0.0d0 -c s12=0.0d0 -c s13=0.0d0 - eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13) -C Derivatives in gamma(i+2) - s1d =0.0d0 - s8d =0.0d0 -#ifdef MOMENT - call transpose2(AEA(1,1,1),auxmatd(1,1)) - call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) - s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1 - call transpose2(AEAderg(1,1,2),atempd(1,1)) - call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1)) - s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1)) -#endif - call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1)) - call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1)) - s12d = scalar2(Ub2(1,i+2),vtemp3d(1)) -c s1d=0.0d0 -c s2d=0.0d0 -c s8d=0.0d0 -c s12d=0.0d0 -c s13d=0.0d0 - gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d) -C Derivatives in gamma(i+3) -#ifdef MOMENT - call transpose2(AEA(1,1,1),auxmatd(1,1)) - call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) - ss1d=scalar2(Ub2der(1,i+2),b1(1,itl)) - s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d -#endif - call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1)) - call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1)) - s2d = scalar2(b1(1,itk),vtemp1d(1)) -#ifdef MOMENT - call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1)) - s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1)) -#endif - s12d = scalar2(Ub2der(1,i+2),vtemp3(1)) -#ifdef MOMENT - call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1)) - call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1)) - s13d = (gtempd(1,1)+gtempd(2,2))*ss13 -#endif -c s1d=0.0d0 -c s2d=0.0d0 -c s8d=0.0d0 -c s12d=0.0d0 -c s13d=0.0d0 -#ifdef MOMENT - gel_loc_turn6(i+1)=gel_loc_turn6(i+1) - & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d) -#else - gel_loc_turn6(i+1)=gel_loc_turn6(i+1) - & -0.5d0*ekont*(s2d+s12d) -#endif -C Derivatives in gamma(i+4) - call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1)) - call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1)) - s12d = scalar2(Ub2(1,i+2),vtemp3d(1)) -#ifdef MOMENT - call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1)) - call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1)) - s13d = (gtempd(1,1)+gtempd(2,2))*ss13 -#endif -c s1d=0.0d0 -c s2d=0.0d0 -c s8d=0.0d0 -C s12d=0.0d0 -c s13d=0.0d0 -#ifdef MOMENT - gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d) -#else - gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d) -#endif -C Derivatives in gamma(i+5) -#ifdef MOMENT - call transpose2(AEAderg(1,1,1),auxmatd(1,1)) - call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) - s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1 -#endif - call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1)) - call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1)) - s2d = scalar2(b1(1,itk),vtemp1d(1)) -#ifdef MOMENT - call transpose2(AEA(1,1,2),atempd(1,1)) - call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1)) - s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1)) -#endif - call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1)) - s12d = scalar2(Ub2(1,i+2),vtemp3d(1)) -#ifdef MOMENT - call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1)) - ss13d = scalar2(b1(1,itk),vtemp4d(1)) - s13d = (gtemp(1,1)+gtemp(2,2))*ss13d -#endif -c s1d=0.0d0 -c s2d=0.0d0 -c s8d=0.0d0 -c s12d=0.0d0 -c s13d=0.0d0 -#ifdef MOMENT - gel_loc_turn6(i+3)=gel_loc_turn6(i+3) - & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d) -#else - gel_loc_turn6(i+3)=gel_loc_turn6(i+3) - & -0.5d0*ekont*(s2d+s12d) -#endif -C Cartesian derivatives - do iii=1,2 - do kkk=1,5 - do lll=1,3 -#ifdef MOMENT - call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1)) - call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) - s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1 -#endif - call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1), - & vtemp1d(1)) - s2d = scalar2(b1(1,itk),vtemp1d(1)) -#ifdef MOMENT - call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1)) - call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1)) - s8d = -(atempd(1,1)+atempd(2,2))* - & scalar2(cc(1,1,itl),vtemp2(1)) -#endif - call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2), - & auxmatd(1,1)) - call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1)) - s12d = scalar2(Ub2(1,i+2),vtemp3d(1)) -c s1d=0.0d0 -c s2d=0.0d0 -c s8d=0.0d0 -c s12d=0.0d0 -c s13d=0.0d0 -#ifdef MOMENT - derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii) - & - 0.5d0*(s1d+s2d) -#else - derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii) - & - 0.5d0*s2d -#endif -#ifdef MOMENT - derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii) - & - 0.5d0*(s8d+s12d) -#else - derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii) - & - 0.5d0*s12d -#endif - enddo - enddo - enddo -#ifdef MOMENT - do kkk=1,5 - do lll=1,3 - call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1), - & achuj_tempd(1,1)) - call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1)) - call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1)) - s13d=(gtempd(1,1)+gtempd(2,2))*ss13 - derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d - call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4), - & vtemp4d(1)) - ss13d = scalar2(b1(1,itk),vtemp4d(1)) - s13d = (gtemp(1,1)+gtemp(2,2))*ss13d - derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d - enddo - enddo -#endif -cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num', -cd & 16*eel_turn6_num -cd goto 1112 - if (j.lt.nres-1) then - j1=j+1 - j2=j-1 - else - j1=j-1 - j2=j-2 - endif - if (l.lt.nres-1) then - l1=l+1 - l2=l-1 - else - l1=l-1 - l2=l-2 - endif - do ll=1,3 -cgrad ggg1(ll)=eel_turn6*g_contij(ll,1) -cgrad ggg2(ll)=eel_turn6*g_contij(ll,2) -cgrad ghalf=0.5d0*ggg1(ll) -cd ghalf=0.0d0 - gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1) - gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2) - gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf - & +ekont*derx_turn(ll,2,1) - gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1) - gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf - & +ekont*derx_turn(ll,4,1) - gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1) - gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij - gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij -cgrad ghalf=0.5d0*ggg2(ll) -cd ghalf=0.0d0 - gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf - & +ekont*derx_turn(ll,2,2) - gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2) - gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf - & +ekont*derx_turn(ll,4,2) - gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2) - gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl - gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl - enddo -cd goto 1112 -cgrad do m=i+1,j-1 -cgrad do ll=1,3 -cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll) -cgrad enddo -cgrad enddo -cgrad do m=k+1,l-1 -cgrad do ll=1,3 -cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll) -cgrad enddo -cgrad enddo -cgrad1112 continue -cgrad do m=i+2,j2 -cgrad do ll=1,3 -cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1) -cgrad enddo -cgrad enddo -cgrad do m=k+2,l2 -cgrad do ll=1,3 -cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2) -cgrad enddo -cgrad enddo -cd do iii=1,nres-3 -cd write (2,*) iii,g_corr6_loc(iii) -cd enddo - eello_turn6=ekont*eel_turn6 -cd write (2,*) 'ekont',ekont -cd write (2,*) 'eel_turn6',ekont*eel_turn6 - return - end - -C----------------------------------------------------------------------------- - double precision function scalar(u,v) -!DIR$ INLINEALWAYS scalar -#ifndef OSF -cDEC$ ATTRIBUTES FORCEINLINE::scalar -#endif - implicit none - double precision u(3),v(3) -cd double precision sc -cd integer i -cd sc=0.0d0 -cd do i=1,3 -cd sc=sc+u(i)*v(i) -cd enddo -cd scalar=sc - - scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3) - return - end -crc------------------------------------------------- - SUBROUTINE MATVEC2(A1,V1,V2) -!DIR$ INLINEALWAYS MATVEC2 -#ifndef OSF -cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2 -#endif - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - DIMENSION A1(2,2),V1(2),V2(2) -c DO 1 I=1,2 -c VI=0.0 -c DO 3 K=1,2 -c 3 VI=VI+A1(I,K)*V1(K) -c Vaux(I)=VI -c 1 CONTINUE - - vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2) - vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2) - - v2(1)=vaux1 - v2(2)=vaux2 - END -C--------------------------------------- - SUBROUTINE MATMAT2(A1,A2,A3) -#ifndef OSF -cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2 -#endif - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - DIMENSION A1(2,2),A2(2,2),A3(2,2) -c DIMENSION AI3(2,2) -c DO J=1,2 -c A3IJ=0.0 -c DO K=1,2 -c A3IJ=A3IJ+A1(I,K)*A2(K,J) -c enddo -c A3(I,J)=A3IJ -c enddo -c enddo - - ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1) - ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2) - ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1) - ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2) - - A3(1,1)=AI3_11 - A3(2,1)=AI3_21 - A3(1,2)=AI3_12 - A3(2,2)=AI3_22 - END - -c------------------------------------------------------------------------- - double precision function scalar2(u,v) -!DIR$ INLINEALWAYS scalar2 - implicit none - double precision u(2),v(2) - double precision sc - integer i - scalar2=u(1)*v(1)+u(2)*v(2) - return - end - -C----------------------------------------------------------------------------- - - subroutine transpose2(a,at) -!DIR$ INLINEALWAYS transpose2 -#ifndef OSF -cDEC$ ATTRIBUTES FORCEINLINE::transpose2 -#endif - implicit none - double precision a(2,2),at(2,2) - at(1,1)=a(1,1) - at(1,2)=a(2,1) - at(2,1)=a(1,2) - at(2,2)=a(2,2) - return - end -c-------------------------------------------------------------------------- - subroutine transpose(n,a,at) - implicit none - integer n,i,j - double precision a(n,n),at(n,n) - do i=1,n - do j=1,n - at(j,i)=a(i,j) - enddo - enddo - return - end -C--------------------------------------------------------------------------- - subroutine prodmat3(a1,a2,kk,transp,prod) -!DIR$ INLINEALWAYS prodmat3 -#ifndef OSF -cDEC$ ATTRIBUTES FORCEINLINE::prodmat3 -#endif - implicit none - integer i,j - double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2) - logical transp -crc double precision auxmat(2,2),prod_(2,2) - - if (transp) then -crc call transpose2(kk(1,1),auxmat(1,1)) -crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1)) -crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1)) - - prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1) - & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1) - prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2) - & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2) - prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1) - & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1) - prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2) - & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2) - - else -crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1)) -crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1)) - - prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1) - & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1) - prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2) - & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2) - prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1) - & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1) - prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2) - & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2) - - endif -c call transpose2(a2(1,1),a2t(1,1)) - -crc print *,transp -crc print *,((prod_(i,j),i=1,2),j=1,2) -crc print *,((prod(i,j),i=1,2),j=1,2) - - return - end - diff --git a/source/unres/src_MD-restraints-PM/energy_split-sep.F b/source/unres/src_MD-restraints-PM/energy_split-sep.F deleted file mode 100644 index 81e4d81..0000000 --- a/source/unres/src_MD-restraints-PM/energy_split-sep.F +++ /dev/null @@ -1,476 +0,0 @@ - subroutine etotal_long(energia) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -c -c Compute the long-range slow-varying contributions to the energy -c -#ifndef ISNAN - external proc_proc -#ifdef WINPGI -cMS$ATTRIBUTES C :: proc_proc -#endif -#endif -#ifdef MPI - include "mpif.h" - double precision weights_(n_ene) -#endif - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision energia(0:n_ene) - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.MD' -c write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot - if (modecalc.eq.12.or.modecalc.eq.14) then -#ifdef MPI -c if (fg_rank.eq.0) call int_from_cart1(.false.) -#else - call int_from_cart1(.false.) -#endif - endif -#ifdef MPI -c write(iout,*) "ETOTAL_LONG Processor",fg_rank, -c & " absolute rank",myrank," nfgtasks",nfgtasks - call flush(iout) - if (nfgtasks.gt.1) then - time00=MPI_Wtime() -C FG slaves call the following matching MPI_Bcast in ERGASTULUM - if (fg_rank.eq.0) then - call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR) -c write (iout,*) "Processor",myrank," BROADCAST iorder" -c call flush(iout) -C FG master sets up the WEIGHTS_ array which will be broadcast to the -C FG slaves as WEIGHTS array. - weights_(1)=wsc - weights_(2)=wscp - weights_(3)=welec - weights_(4)=wcorr - weights_(5)=wcorr5 - weights_(6)=wcorr6 - weights_(7)=wel_loc - weights_(8)=wturn3 - weights_(9)=wturn4 - weights_(10)=wturn6 - weights_(11)=wang - weights_(12)=wscloc - weights_(13)=wtor - weights_(14)=wtor_d - weights_(15)=wstrain - weights_(16)=wvdwpp - weights_(17)=wbond - weights_(18)=scal14 - weights_(21)=wsccor -C FG Master broadcasts the WEIGHTS_ array - call MPI_Bcast(weights_(1),n_ene, - & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) - else -C FG slaves receive the WEIGHTS array - call MPI_Bcast(weights(1),n_ene, - & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) - wsc=weights(1) - wscp=weights(2) - welec=weights(3) - wcorr=weights(4) - wcorr5=weights(5) - wcorr6=weights(6) - wel_loc=weights(7) - wturn3=weights(8) - wturn4=weights(9) - wturn6=weights(10) - wang=weights(11) - wscloc=weights(12) - wtor=weights(13) - wtor_d=weights(14) - wstrain=weights(15) - wvdwpp=weights(16) - wbond=weights(17) - scal14=weights(18) - wsccor=weights(21) - endif - call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) - time_Bcast=time_Bcast+MPI_Wtime()-time00 - time_Bcastw=time_Bcastw+MPI_Wtime()-time00 -c call chainbuild_cart -c call int_from_cart1(.false.) - endif -c write (iout,*) 'Processor',myrank, -c & ' calling etotal_short ipot=',ipot -c call flush(iout) -c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct -#endif -cd print *,'nnt=',nnt,' nct=',nct -C -C Compute the side-chain and electrostatic interaction energy -C - goto (101,102,103,104,105,106) ipot -C Lennard-Jones potential. - 101 call elj_long(evdw) -cd print '(a)','Exit ELJ' - goto 107 -C Lennard-Jones-Kihara potential (shifted). - 102 call eljk_long(evdw) - goto 107 -C Berne-Pechukas potential (dilated LJ, angular dependence). - 103 call ebp_long(evdw) - goto 107 -C Gay-Berne potential (shifted LJ, angular dependence). - 104 call egb_long(evdw,evdw_p,evdw_m) - goto 107 -C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence). - 105 call egbv_long(evdw) - goto 107 -C Soft-sphere potential - 106 call e_softsphere(evdw) -C -C Calculate electrostatic (H-bonding) energy of the main chain. -C - 107 continue - call vec_and_deriv - if (ipot.lt.6) then -#ifdef SPLITELE - if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or. - & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 - & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 - & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then -#else - if (welec.gt.0d0.or.wel_loc.gt.0d0.or. - & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 - & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 - & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then -#endif - call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4) - else - ees=0 - evdw1=0 - eel_loc=0 - eello_turn3=0 - eello_turn4=0 - endif - else -c write (iout,*) "Soft-spheer ELEC potential" - call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3, - & eello_turn4) - endif -C -C Calculate excluded-volume interaction energy between peptide groups -C and side chains. -C - if (ipot.lt.6) then - if(wscp.gt.0d0) then - call escp_long(evdw2,evdw2_14) - else - evdw2=0 - evdw2_14=0 - endif - else - call escp_soft_sphere(evdw2,evdw2_14) - endif -C -C 12/1/95 Multi-body terms -C - n_corr=0 - n_corr1=0 - if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 - & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then - call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1) -c write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1, -c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6 - else - ecorr=0.0d0 - ecorr5=0.0d0 - ecorr6=0.0d0 - eturn6=0.0d0 - endif - if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then - call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1) - endif -C -C If performing constraint dynamics, call the constraint energy -C after the equilibration time - if(usampl.and.totT.gt.eq_time) then - call EconstrQ - call Econstr_back - else - Uconst=0.0d0 - Uconst_back=0.0d0 - endif -C -C Sum the energies -C - do i=1,n_ene - energia(i)=0.0d0 - enddo - energia(1)=evdw -#ifdef SCP14 - energia(2)=evdw2-evdw2_14 - energia(18)=evdw2_14 -#else - energia(2)=evdw2 - energia(18)=0.0d0 -#endif -#ifdef SPLITELE - energia(3)=ees - energia(16)=evdw1 -#else - energia(3)=ees+evdw1 - energia(16)=0.0d0 -#endif - energia(4)=ecorr - energia(5)=ecorr5 - energia(6)=ecorr6 - energia(7)=eel_loc - energia(8)=eello_turn3 - energia(9)=eello_turn4 - energia(10)=eturn6 - energia(20)=Uconst+Uconst_back - energia(22)=evdw_p - energia(23)=evdw_m - call sum_energy(energia,.true.) -c write (iout,*) "Exit ETOTAL_LONG" - call flush(iout) - return - end -c------------------------------------------------------------------------------ - subroutine etotal_short(energia) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -c -c Compute the short-range fast-varying contributions to the energy -c -#ifndef ISNAN - external proc_proc -#ifdef WINPGI -cMS$ATTRIBUTES C :: proc_proc -#endif -#endif -#ifdef MPI - include "mpif.h" - double precision weights_(n_ene) -#endif - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision energia(0:n_ene) - include 'COMMON.FFIELD' - include 'COMMON.DERIV' - include 'COMMON.INTERACT' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - -c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot -c call flush(iout) - if (modecalc.eq.12.or.modecalc.eq.14) then -#ifdef MPI - if (fg_rank.eq.0) call int_from_cart1(.false.) -#else - call int_from_cart1(.false.) -#endif - endif -#ifdef MPI -c write(iout,*) "ETOTAL_SHORT Processor",fg_rank, -c & " absolute rank",myrank," nfgtasks",nfgtasks -c call flush(iout) - if (nfgtasks.gt.1) then - time00=MPI_Wtime() -C FG slaves call the following matching MPI_Bcast in ERGASTULUM - if (fg_rank.eq.0) then - call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR) -c write (iout,*) "Processor",myrank," BROADCAST iorder" -c call flush(iout) -C FG master sets up the WEIGHTS_ array which will be broadcast to the -C FG slaves as WEIGHTS array. - weights_(1)=wsc - weights_(2)=wscp - weights_(3)=welec - weights_(4)=wcorr - weights_(5)=wcorr5 - weights_(6)=wcorr6 - weights_(7)=wel_loc - weights_(8)=wturn3 - weights_(9)=wturn4 - weights_(10)=wturn6 - weights_(11)=wang - weights_(12)=wscloc - weights_(13)=wtor - weights_(14)=wtor_d - weights_(15)=wstrain - weights_(16)=wvdwpp - weights_(17)=wbond - weights_(18)=scal14 - weights_(21)=wsccor -C FG Master broadcasts the WEIGHTS_ array - call MPI_Bcast(weights_(1),n_ene, - & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) - else -C FG slaves receive the WEIGHTS array - call MPI_Bcast(weights(1),n_ene, - & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) - wsc=weights(1) - wscp=weights(2) - welec=weights(3) - wcorr=weights(4) - wcorr5=weights(5) - wcorr6=weights(6) - wel_loc=weights(7) - wturn3=weights(8) - wturn4=weights(9) - wturn6=weights(10) - wang=weights(11) - wscloc=weights(12) - wtor=weights(13) - wtor_d=weights(14) - wstrain=weights(15) - wvdwpp=weights(16) - wbond=weights(17) - scal14=weights(18) - wsccor=weights(21) - endif -c write (iout,*),"Processor",myrank," BROADCAST weights" - call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST c" - call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST dc" - call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST dc_norm" - call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST theta" - call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST phi" - call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST alph" - call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST omeg" - call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "Processor",myrank," BROADCAST vbld" - call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) - time_Bcast=time_Bcast+MPI_Wtime()-time00 -c write (iout,*) "Processor",myrank," BROADCAST vbld_inv" - endif -c write (iout,*) 'Processor',myrank, -c & ' calling etotal_short ipot=',ipot -c call flush(iout) -c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct -#endif -c call int_from_cart1(.false.) -C -C Compute the side-chain and electrostatic interaction energy -C - goto (101,102,103,104,105,106) ipot -C Lennard-Jones potential. - 101 call elj_short(evdw) -cd print '(a)','Exit ELJ' - goto 107 -C Lennard-Jones-Kihara potential (shifted). - 102 call eljk_short(evdw) - goto 107 -C Berne-Pechukas potential (dilated LJ, angular dependence). - 103 call ebp_short(evdw) - goto 107 -C Gay-Berne potential (shifted LJ, angular dependence). - 104 call egb_short(evdw,evdw_p,evdw_m) - goto 107 -C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence). - 105 call egbv_short(evdw) - goto 107 -C Soft-sphere potential - already dealt with in the long-range part - 106 evdw=0.0d0 -c 106 call e_softsphere_short(evdw) -C -C Calculate electrostatic (H-bonding) energy of the main chain. -C - 107 continue -c -c Calculate the short-range part of Evdwpp -c - call evdwpp_short(evdw1) -c -c Calculate the short-range part of ESCp -c - if (ipot.lt.6) then - call escp_short(evdw2,evdw2_14) - endif -c -c Calculate the bond-stretching energy -c - call ebond(estr) -C -C Calculate the disulfide-bridge and other energy and the contributions -C from other distance constraints. - call edis(ehpb) -C -C Calculate the virtual-bond-angle energy. -C - call ebend(ebe) -C -C Calculate the SC local energy. -C - call vec_and_deriv - call esc(escloc) -C -C Calculate the virtual-bond torsional energy. -C - call etor(etors,edihcnstr) -C -C 6/23/01 Calculate double-torsional energy -C - call etor_d(etors_d) -C -C 21/5/07 Calculate local sicdechain correlation energy -C - if (wsccor.gt.0.0d0) then - call eback_sc_corr(esccor) - else - esccor=0.0d0 - endif -C -C Put energy components into an array -C - do i=1,n_ene - energia(i)=0.0d0 - enddo - energia(1)=evdw -#ifdef SCP14 - energia(2)=evdw2-evdw2_14 - energia(18)=evdw2_14 -#else - energia(2)=evdw2 - energia(18)=0.0d0 -#endif -#ifdef SPLITELE - energia(16)=evdw1 -#else - energia(3)=evdw1 -#endif - energia(11)=ebe - energia(12)=escloc - energia(13)=etors - energia(14)=etors_d - energia(15)=ehpb - energia(17)=estr - energia(19)=edihcnstr - energia(21)=esccor - energia(22)=evdw_p - energia(23)=evdw_m -c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY" - call flush(iout) - call sum_energy(energia,.true.) -c write (iout,*) "Exit ETOTAL_SHORT" - call flush(iout) - return - end diff --git a/source/unres/src_MD-restraints-PM/entmcm.F b/source/unres/src_MD-restraints-PM/entmcm.F deleted file mode 100644 index 3c2dc5a..0000000 --- a/source/unres/src_MD-restraints-PM/entmcm.F +++ /dev/null @@ -1,684 +0,0 @@ - subroutine entmcm -C Does modified entropic sampling in the space of minima. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' -#ifdef MPL - include 'COMMON.INFO' -#endif - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.CONTACTS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.THREAD' - include 'COMMON.NAMES' - logical accepted,not_done,over,ovrtim,error,lprint - integer MoveType,nbond - integer conf_comp - double precision RandOrPert - double precision varia(maxvar),elowest,ehighest,eold - double precision przes(3),obr(3,3) - double precision varold(maxvar) - logical non_conv - double precision energia(0:n_ene),energia_ave(0:n_ene) -C -cd write (iout,*) 'print_mc=',print_mc - WhatsUp=0 - maxtrial_iter=50 -c--------------------------------------------------------------------------- -C Initialize counters. -c--------------------------------------------------------------------------- -C Total number of generated confs. - ngen=0 -C Total number of moves. In general this won't be equal to the number of -C attempted moves, because we may want to reject some "bad" confs just by -C overlap check. - nmove=0 -C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,... -C motions. - do i=1,nres - nbond_move(i)=0 - enddo -C Initialize total and accepted number of moves of various kind. - do i=0,MaxMoveType - moves(i)=0 - moves_acc(i)=0 - enddo -C Total number of energy evaluations. - neneval=0 - nfun=0 - indminn=-max_ene - indmaxx=max_ene - delte=0.5D0 - facee=1.0D0/(maxacc*delte) - conste=dlog(facee) -C Read entropy from previous simulations. - if (ent_read) then - read (ientin,*) indminn,indmaxx,emin,emax - print *,'indminn=',indminn,' indmaxx=',indmaxx,' emin=',emin, - & ' emax=',emax - do i=-max_ene,max_ene - entropy(i)=(emin+i*delte)*betbol - enddo - read (ientin,*) (ijunk,ejunk,entropy(i),i=indminn,indmaxx) - indmin=indminn - indmax=indmaxx - write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx, - & ' emin=',emin,' emax=',emax - write (iout,'(/a)') 'Initial entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo - endif ! ent_read -C Read the pool of conformations - call read_pool -C---------------------------------------------------------------------------- -C Entropy-sampling simulations with continually updated entropy -C Loop thru simulations -C---------------------------------------------------------------------------- - DO ISWEEP=1,NSWEEP -C---------------------------------------------------------------------------- -C Take a conformation from the pool -C---------------------------------------------------------------------------- - if (npool.gt.0) then - ii=iran_num(1,npool) - do i=1,nvar - varia(i)=xpool(i,ii) - enddo - write (iout,*) 'Took conformation',ii,' from the pool energy=', - & epool(ii) - call var_to_geom(nvar,varia) -C Print internal coordinates of the initial conformation - call intout - else - call gen_rand_conf(1,*20) - endif -C---------------------------------------------------------------------------- -C Compute and print initial energies. -C---------------------------------------------------------------------------- - nsave=0 -#ifdef MPL - if (MyID.eq.MasterID) then - do i=1,nctasks - nsave_part(i)=0 - enddo - endif -#endif - Kwita=0 - WhatsUp=0 - write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep - write (iout,'(/80(1h*)/a)') 'Initial energies:' - call chainbuild - call etotal(energia(0)) - etot = energia(0) - call enerprint(energia(0)) -C Minimize the energy of the first conformation. - if (minim) then - call geom_to_var(nvar,varia) - call minimize(etot,varia,iretcode,nfun) - call etotal(energia(0)) - etot = energia(0) - write (iout,'(/80(1h*)/a/80(1h*))') - & 'Results of the first energy minimization:' - call enerprint(energia(0)) - endif - if (refstr) then - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes, - & obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - write (iout,'(a,f8.3,a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order:',co - write (istat,'(i5,11(1pe14.5))') 0, - & (energia(print_order(i)),i=1,nprint_ene),etot,rms,frac,co - else - write (istat,'(i5,9(1pe14.5))') 0, - & (energia(print_order(i)),i=1,nprint_ene),etot - endif - close(istat) - neneval=neneval+nfun+1 - if (.not. ent_read) then -C Initialize the entropy array - do i=-max_ene,max_ene - emin=etot -C Uncomment the line below for actual entropic sampling (start with uniform -C energy distribution). -c entropy(i)=0.0D0 -C Uncomment the line below for multicanonical sampling (start with Boltzmann -C distribution). - entropy(i)=(emin+i*delte)*betbol - enddo - emax=10000000.0D0 - emin=etot - write (iout,'(/a)') 'Initial entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo - endif ! ent_read -#ifdef MPL - call recv_stop_sig(Kwita) - if (whatsup.eq.1) then - call send_stop_sig(-2) - not_done=.false. - else if (whatsup.le.-2) then - not_done=.false. - else if (whatsup.eq.2) then - not_done=.false. - else - not_done=.true. - endif -#else - not_done = (iretcode.ne.11) -#endif - write (iout,'(/80(1h*)/20x,a/80(1h*))') - & 'Enter Monte Carlo procedure.' - close(igeom) - call briefout(0,etot) - do i=1,nvar - varold(i)=varia(i) - enddo - eold=etot - indeold=(eold-emin)/delte - deix=eold-(emin+indeold*delte) - dent=entropy(indeold+1)-entropy(indeold) -cd write (iout,*) 'indeold=',indeold,' deix=',deix,' dent=',dent -cd write (*,*) 'Processor',MyID,' indeold=',indeold,' deix=',deix, -cd & ' dent=',dent - sold=entropy(indeold)+(dent/delte)*deix - elowest=etot - write (iout,*) 'eold=',eold,' sold=',sold,' elowest=',etot - write (*,*) 'Processor',MyID,' eold=',eold,' sold=',sold, - & ' elowest=',etot - if (minim) call zapis(varia,etot) - nminima(1)=1.0D0 -C NACC is the counter for the accepted conformations of a given processor - nacc=0 -C NACC_TOT counts the total number of accepted conformations - nacc_tot=0 -#ifdef MPL - if (MyID.eq.MasterID) then - call receive_MCM_info - else - call send_MCM_info(2) - endif -#endif - do iene=indminn,indmaxx - nhist(iene)=0.0D0 - enddo - do i=2,maxsave - nminima(i)=0.0D0 - enddo -C Main loop. -c---------------------------------------------------------------------------- - elowest=1.0D10 - ehighest=-1.0D10 - it=0 - do while (not_done) - it=it+1 - if (print_mc.gt.0) write (iout,'(80(1h*)/20x,a,i7)') - & 'Beginning iteration #',it -C Initialize local counter. - ntrial=0 ! # of generated non-overlapping confs. - noverlap=0 ! # of overlapping confs. - accepted=.false. - do while (.not. accepted .and. WhatsUp.eq.0 .and. Kwita.eq.0) - ntrial=ntrial+1 -C Retrieve the angles of previously accepted conformation - do j=1,nvar - varia(j)=varold(j) - enddo -cd write (iout,'(a)') 'Old variables:' -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - call var_to_geom(nvar,varia) -C Rebuild the chain. - call chainbuild - MoveType=0 - nbond=0 - lprint=.true. -C Decide whether to generate a random conformation or perturb the old one - RandOrPert=ran_number(0.0D0,1.0D0) - if (RandOrPert.gt.RanFract) then - if (print_mc.gt.0) - & write (iout,'(a)') 'Perturbation-generated conformation.' - call perturb(error,lprint,MoveType,nbond,1.0D0) - if (error) goto 20 - if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then - write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=', - & MoveType,' returned from PERTURB.' - goto 20 - endif - call chainbuild - else - MoveType=0 - moves(0)=moves(0)+1 - nstart_grow=iran_num(3,nres) - if (print_mc.gt.0) - & write (iout,'(2a,i3)') 'Random-generated conformation', - & ' - chain regrown from residue',nstart_grow - call gen_rand_conf(nstart_grow,*30) - endif - call geom_to_var(nvar,varia) -cd write (iout,'(a)') 'New variables:' -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - ngen=ngen+1 - if (print_mc.gt.0) write (iout,'(a,i5,a,i10,a,i10)') - & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen - if (print_mc.gt.0) write (*,'(a,i5,a,i10,a,i10)') - & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen - call etotal(energia(0)) - etot = energia(0) -c call enerprint(energia(0)) -c write (iout,'(2(a,1pe14.5))') 'Etot=',Etot,' Elowest=',Elowest - if (etot-elowest.gt.overlap_cut) then - write (iout,'(a,i5,a,1pe14.5)') 'Iteration',it, - & ' Overlap detected in the current conf.; energy is',etot - neneval=neneval+1 - accepted=.false. - noverlap=noverlap+1 - if (noverlap.gt.maxoverlap) then - write (iout,'(a)') 'Too many overlapping confs.' - goto 20 - endif - else - if (minim) then - call minimize(etot,varia,iretcode,nfun) -cd write (iout,'(a)') 'Variables after minimization:' -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - call etotal(energia(0)) - etot = energia(0) - neneval=neneval+nfun+1 - endif - if (print_mc.gt.2) then - write (iout,'(a)') 'Total energies of trial conf:' - call enerprint(energia(0)) - else if (print_mc.eq.1) then - write (iout,'(a,i6,a,1pe16.6)') - & 'Trial conformation:',ngen,' energy:',etot - endif -C-------------------------------------------------------------------------- -C... Acceptance test -C-------------------------------------------------------------------------- - accepted=.false. - if (WhatsUp.eq.0) - & call accepting(etot,eold,scur,sold,varia,varold, - & accepted) - if (accepted) then - nacc=nacc+1 - nacc_tot=nacc_tot+1 - if (elowest.gt.etot) elowest=etot - if (ehighest.lt.etot) ehighest=etot - moves_acc(MoveType)=moves_acc(MoveType)+1 - if (MoveType.eq.1) then - nbond_acc(nbond)=nbond_acc(nbond)+1 - endif -C Check against conformation repetitions. - irep=conf_comp(varia,etot) -#if defined(AIX) || defined(PGI) - open (istat,file=statname,position='append') -#else - open (istat,file=statname,access='append') -#endif - if (refstr) then - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup, - & przes,obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - if (print_mc.gt.0) - & write (iout,'(a,f8.3,a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order:',co - if (print_stat) - & write (istat,'(i5,11(1pe14.5))') it, - & (energia(print_order(i)),i=1,nprint_ene),etot, - & rms,frac,co - elseif (print_stat) then - write (istat,'(i5,10(1pe14.5))') it, - & (energia(print_order(i)),i=1,nprint_ene),etot - endif - close(istat) - if (print_mc.gt.1) - & call statprint(nacc,nfun,iretcode,etot,elowest) -C Print internal coordinates. - if (print_int) call briefout(nacc,etot) -#ifdef MPL - if (MyID.ne.MasterID) then - call recv_stop_sig(Kwita) -cd print *,'Processor:',MyID,' STOP=',Kwita - if (irep.eq.0) then - call send_MCM_info(2) - else - call send_MCM_info(1) - endif - endif -#endif -C Store the accepted conf. and its energy. - eold=etot - sold=scur - do i=1,nvar - varold(i)=varia(i) - enddo - if (irep.eq.0) then - irep=nsave+1 -cd write (iout,*) 'Accepted conformation:' -cd write (iout,*) (rad2deg*varia(i),i=1,nphi) - if (minim) call zapis(varia,etot) - do i=1,n_ene - ener(i,nsave)=energia(i) - enddo - ener(n_ene+1,nsave)=etot - ener(n_ene+2,nsave)=frac - endif - nminima(irep)=nminima(irep)+1.0D0 -c print *,'irep=',irep,' nminima=',nminima(irep) -#ifdef MPL - if (Kwita.eq.0) call recv_stop_sig(kwita) -#endif - endif ! accepted - endif ! overlap -#ifdef MPL - if (MyID.eq.MasterID) then - call receive_MCM_info - if (nacc_tot.ge.maxacc) accepted=.true. - endif -#endif - if (ntrial.gt.maxtrial_iter .and. npool.gt.0) then -C Take a conformation from the pool - ii=iran_num(1,npool) - do i=1,nvar - varia(i)=xpool(i,ii) - enddo - write (iout,*) 'Iteration',it,' max. # of trials exceeded.' - write (iout,*) - & 'Take conformation',ii,' from the pool energy=',epool(ii) - if (print_mc.gt.2) - & write (iout,'(10f8.3)') (rad2deg*varia(i),i=1,nvar) - ntrial=0 - endif ! (ntrial.gt.maxtrial_iter .and. npool.gt.0) - 30 continue - enddo ! accepted -#ifdef MPL - if (MyID.eq.MasterID) then - call receive_MCM_info - endif - if (Kwita.eq.0) call recv_stop_sig(kwita) -#endif - if (ovrtim()) WhatsUp=-1 -cd write (iout,*) 'WhatsUp=',WhatsUp,' Kwita=',Kwita - not_done = (nacc_tot.lt.maxacc) .and. (WhatsUp.eq.0) - & .and. (Kwita.eq.0) -cd write (iout,*) 'not_done=',not_done -#ifdef MPL - if (Kwita.lt.0) then - print *,'Processor',MyID, - & ' has received STOP signal =',Kwita,' in EntSamp.' -cd print *,'not_done=',not_done - if (Kwita.lt.-1) WhatsUp=Kwita - else if (nacc_tot.ge.maxacc) then - print *,'Processor',MyID,' calls send_stop_sig,', - & ' because a sufficient # of confs. have been collected.' -cd print *,'not_done=',not_done - call send_stop_sig(-1) - else if (WhatsUp.eq.-1) then - print *,'Processor',MyID, - & ' calls send_stop_sig because of timeout.' -cd print *,'not_done=',not_done - call send_stop_sig(-2) - endif -#endif - enddo ! not_done - -C----------------------------------------------------------------- -C... Construct energy histogram & update entropy -C----------------------------------------------------------------- - go to 21 - 20 WhatsUp=-3 -#ifdef MPL - write (iout,*) 'Processor',MyID, - & ' is broadcasting ERROR-STOP signal.' - write (*,*) 'Processor',MyID, - & ' is broadcasting ERROR-STOP signal.' - call send_stop_sig(-3) -#endif - 21 continue -#ifdef MPL - if (MyID.eq.MasterID) then -c call receive_MCM_results - call receive_energies -#endif - do i=1,nsave - if (esave(i).lt.elowest) elowest=esave(i) - if (esave(i).gt.ehighest) ehighest=esave(i) - enddo - write (iout,'(a,i10)') '# of accepted confs:',nacc_tot - write (iout,'(a,f10.5,a,f10.5)') 'Lowest energy:',elowest, - & ' Highest energy',ehighest - if (isweep.eq.1 .and. .not.ent_read) then - emin=elowest - emax=ehighest - write (iout,*) 'EMAX=',emax - indminn=0 - indmaxx=(ehighest-emin)/delte - indmin=indminn - indmax=indmaxx - do i=-max_ene,max_ene - entropy(i)=(emin+i*delte)*betbol - enddo - ent_read=.true. - else - indmin=(elowest-emin)/delte - indmax=(ehighest-emin)/delte - if (indmin.lt.indminn) indminn=indmin - if (indmax.gt.indmaxx) indmaxx=indmax - endif - write(iout,*)'indminn=',indminn,' indmaxx=',indmaxx -C Construct energy histogram - do i=1,nsave - inde=(esave(i)-emin)/delte - nhist(inde)=nhist(inde)+nminima(i) - enddo -C Update entropy (density of states) - do i=indmin,indmax - if (nhist(i).gt.0) then - entropy(i)=entropy(i)+dlog(nhist(i)+0.0D0) - endif - enddo -Cd do i=indmaxx+1 -Cd entropy(i)=1.0D+10 -Cd enddo - write (iout,'(/80(1h*)/a,i2/80(1h*)/)') - & 'End of macroiteration',isweep - write (iout,'(a,f10.5,a,f10.5)') 'Elowest=',elowest, - & ' Ehighest=',ehighest - write (iout,'(a)') 'Frequecies of minima' - do i=1,nsave - write (iout,'(i5,f5.0,f10.5)') i,nminima(i),esave(i) - enddo - write (iout,'(/a)') 'Energy histogram' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,nhist(i) - enddo - write (iout,'(/a)') 'Entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo -C----------------------------------------------------------------- -C... End of energy histogram construction -C----------------------------------------------------------------- -#ifdef MPL - entropy(-max_ene-4)=dfloat(indminn) - entropy(-max_ene-3)=dfloat(indmaxx) - entropy(-max_ene-2)=emin - entropy(-max_ene-1)=emax - call send_MCM_update -cd print *,entname,ientout - open (ientout,file=entname,status='unknown') - write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax - do i=indminn,indmaxx - write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i) - enddo - close(ientout) - else - write (iout,'(a)') 'Frequecies of minima' - do i=1,nsave - write (iout,'(i5,f5.0,f10.5)') i,nminima(i),esave(i) - enddo -c call send_MCM_results - call send_energies - call receive_MCM_update - indminn=entropy(-max_ene-4) - indmaxx=entropy(-max_ene-3) - emin=entropy(-max_ene-2) - emax=entropy(-max_ene-1) - write (iout,*) 'Received from master:' - write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx, - & ' emin=',emin,' emax=',emax - write (iout,'(/a)') 'Entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo - endif - if (WhatsUp.lt.-1) return -#else - if (ovrtim() .or. WhatsUp.lt.0) return -#endif - - write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:' - call statprint(nacc,nfun,iretcode,etot,elowest) - write (iout,'(a)') - & 'Statistics of multiple-bond motions. Total motions:' - write (iout,'(16i5)') (nbond_move(i),i=1,Nbm) - write (iout,'(a)') 'Accepted motions:' - write (iout,'(16i5)') (nbond_acc(i),i=1,Nbm) - write (iout,'(a,i10)') 'Number of chain regrowths:',nregrow - write (iout,'(a,i10)') 'Accepted chain regrowths:',nregrow_acc - -C--------------------------------------------------------------------------- - ENDDO ! ISWEEP -C--------------------------------------------------------------------------- - - runtime=tcpu() - - if (isweep.eq.nsweep .and. it.ge.maxacc) - &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.' - return - end -c------------------------------------------------------------------------------ - subroutine accepting(ecur,eold,scur,sold,x,xold,accepted) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' -#ifdef MPL - include 'COMMON.INFO' -#endif - include 'COMMON.GEO' - double precision ecur,eold,xx,ran_number,bol - double precision x(maxvar),xold(maxvar) - double precision tole /1.0D-1/, tola /5.0D0/ - logical accepted -C Check if the conformation is similar. -cd write (iout,*) 'Enter ACCEPTING' -cd write (iout,*) 'Old PHI angles:' -cd write (iout,*) (rad2deg*xold(i),i=1,nphi) -cd write (iout,*) 'Current angles' -cd write (iout,*) (rad2deg*x(i),i=1,nphi) -cd ddif=dif_ang(nphi,x,xold) -cd write (iout,*) 'Angle norm:',ddif -cd write (iout,*) 'ecur=',ecur,' emax=',emax - if (ecur.gt.emax) then - accepted=.false. - if (print_mc.gt.0) - & write (iout,'(a)') 'Conformation rejected as too high in energy' - return - else if (dabs(ecur-eold).lt.tole .and. - & dif_ang(nphi,x,xold).lt.tola) then - accepted=.false. - if (print_mc.gt.0) - & write (iout,'(a)') 'Conformation rejected as too similar' - return - endif -C Else evaluate the entropy of the conf and compare it with that of the previous -C one. - indecur=(ecur-emin)/delte - if (iabs(indecur).gt.max_ene) then - write (iout,'(a,2i5)') - & 'Accepting: Index out of range:',indecur - scur=1000.0D0 - else if (indecur.eq.indmaxx) then - scur=entropy(indecur) - if (print_mc.gt.0) write (iout,*)'Energy boundary reached', - & indmaxx,indecur,entropy(indecur) - else - deix=ecur-(emin+indecur*delte) - dent=entropy(indecur+1)-entropy(indecur) - scur=entropy(indecur)+(dent/delte)*deix - endif -cd print *,'Processor',MyID,' ecur=',ecur,' indecur=',indecur, -cd & ' scur=',scur,' eold=',eold,' sold=',sold -cd print *,'deix=',deix,' dent=',dent,' delte=',delte - if (print_mc.gt.1) then - write(iout,*)'ecur=',ecur,' indecur=',indecur,' scur=',scur - write(iout,*)'eold=',eold,' sold=',sold - endif - if (scur.le.sold) then - accepted=.true. - else -C Else carry out acceptance test - xx=ran_number(0.0D0,1.0D0) - xxh=scur-sold - if (xxh.gt.50.0D0) then - bol=0.0D0 - else - bol=exp(-xxh) - endif - if (bol.gt.xx) then - accepted=.true. - if (print_mc.gt.0) write (iout,'(a)') - & 'Conformation accepted.' - else - accepted=.false. - if (print_mc.gt.0) write (iout,'(a)') - & 'Conformation rejected.' - endif - endif - return - end -c----------------------------------------------------------------------------- - subroutine read_pool - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.VAR' - double precision varia(maxvar) - print '(a)','Call READ_POOL' - do npool=1,max_pool - print *,'i=',i - read (intin,'(i5,f10.5)',end=10,err=10) iconf,epool(npool) - if (epool(npool).eq.0.0D0) goto 10 - call read_angles(intin,*10) - call geom_to_var(nvar,xpool(1,npool)) - enddo - goto 11 - 10 npool=npool-1 - 11 write (iout,'(a,i5)') 'Number of pool conformations:',npool - if (print_mc.gt.2) then - do i=1,npool - write (iout,'(a,i5,a,1pe14.5)') 'Pool conformation',i,' energy', - & epool(i) - write (iout,'(10f8.3)') (rad2deg*xpool(j,i),j=1,nvar) - enddo - endif ! (print_mc.gt.2) - return - end diff --git a/source/unres/src_MD-restraints-PM/fitsq.f b/source/unres/src_MD-restraints-PM/fitsq.f deleted file mode 100644 index 36cbd30..0000000 --- a/source/unres/src_MD-restraints-PM/fitsq.f +++ /dev/null @@ -1,364 +0,0 @@ - subroutine fitsq(rms,x,y,nn,t,b,non_conv) - implicit real*8 (a-h,o-z) - include 'COMMON.IOUNITS' -c x and y are the vectors of coordinates (dimensioned (3,n)) of the two -c structures to be superimposed. nn is 3*n, where n is the number of -c points. t and b are respectively the translation vector and the -c rotation matrix that transforms the second set of coordinates to the -c frame of the first set. -c eta = machine-specific variable - - dimension x(3*nn),y(3*nn),t(3) - dimension b(3,3),q(3,3),r(3,3),v(3),xav(3),yav(3),e(3),c(3,3) - logical non_conv -c eta = z00100000 -c small=25.0*rmdcon(3) -c small=25.0*eta -c small=25.0*10.e-10 -c the following is a very lenient value for 'small' - small = 0.0001D0 - non_conv=.false. - fn=nn - do 10 i=1,3 - xav(i)=0.0D0 - yav(i)=0.0D0 - do 10 j=1,3 - 10 b(j,i)=0.0D0 - nc=0 -c - do 30 n=1,nn - do 20 i=1,3 -c write(iout,*)'x = ',x(nc+i),' y = ',y(nc+i) - xav(i)=xav(i)+x(nc+i)/fn - 20 yav(i)=yav(i)+y(nc+i)/fn - 30 nc=nc+3 -c - do i=1,3 - t(i)=yav(i)-xav(i) - enddo - - rms=0.0d0 - do n=1,nn - do i=1,3 - rms=rms+(y(3*(n-1)+i)-x(3*(n-1)+i)-t(i))**2 - enddo - enddo - rms=dabs(rms/fn) - -c write(iout,*)'xav = ',(xav(j),j=1,3) -c write(iout,*)'yav = ',(yav(j),j=1,3) -c write(iout,*)'t = ',(t(j),j=1,3) -c write(iout,*)'rms=',rms - if (rms.lt.small) return - - - nc=0 - rms=0.0D0 - do 50 n=1,nn - do 40 i=1,3 - rms=rms+((x(nc+i)-xav(i))**2+(y(nc+i)-yav(i))**2)/fn - do 40 j=1,3 - b(j,i)=b(j,i)+(x(nc+i)-xav(i))*(y(nc+j)-yav(j))/fn - 40 c(j,i)=b(j,i) - 50 nc=nc+3 - call sivade(b,q,r,d,non_conv) - sn3=dsign(1.0d0,d) - do 120 i=1,3 - do 120 j=1,3 - 120 b(j,i)=-q(j,1)*r(i,1)-q(j,2)*r(i,2)-sn3*q(j,3)*r(i,3) - call mvvad(b,xav,yav,t) - do 130 i=1,3 - do 130 j=1,3 - rms=rms+2.0*c(j,i)*b(j,i) - 130 b(j,i)=-b(j,i) - if (dabs(rms).gt.small) go to 140 -* write (6,301) - return - 140 if (rms.gt.0.0d0) go to 150 -c write (iout,303) rms - rms=0.0d0 -* stop -c 150 write (iout,302) dsqrt(rms) - 150 continue - return - 301 format (5x,'rms deviation negligible') - 302 format (5x,'rms deviation ',f14.6) - 303 format (//,5x,'negative ms deviation - ',f14.6) - end -c - subroutine sivade(x,q,r,dt,non_conv) - implicit real*8(a-h,o-z) -c computes q,e and r such that q(t)xr = diag(e) - dimension x(3,3),q(3,3),r(3,3),e(3) - dimension h(3,3),p(3,3),u(3,3),d(3) - logical non_conv -c eta = z00100000 -c write (2,*) "SIVADE" - nit = 0 - small=25.0*10.d-10 -c small=25.0*eta -c small=2.0*rmdcon(3) - xnrm=0.0d0 - do 20 i=1,3 - do 10 j=1,3 - xnrm=xnrm+x(j,i)*x(j,i) - u(j,i)=0.0d0 - r(j,i)=0.0d0 - 10 h(j,i)=0.0d0 - u(i,i)=1.0 - 20 r(i,i)=1.0 - xnrm=dsqrt(xnrm) - do 110 n=1,2 - xmax=0.0d0 - do 30 j=n,3 - 30 if (dabs(x(j,n)).gt.xmax) xmax=dabs(x(j,n)) - a=0.0d0 - do 40 j=n,3 - h(j,n)=x(j,n)/xmax - 40 a=a+h(j,n)*h(j,n) - a=dsqrt(a) - den=a*(a+dabs(h(n,n))) - d(n)=1.0/den - h(n,n)=h(n,n)+dsign(a,h(n,n)) - do 70 i=n,3 - s=0.0d0 - do 50 j=n,3 - 50 s=s+h(j,n)*x(j,i) - s=d(n)*s - do 60 j=n,3 - 60 x(j,i)=x(j,i)-s*h(j,n) - 70 continue - if (n.gt.1) go to 110 - xmax=dmax1(dabs(x(1,2)),dabs(x(1,3))) - h(2,3)=x(1,2)/xmax - h(3,3)=x(1,3)/xmax - a=dsqrt(h(2,3)*h(2,3)+h(3,3)*h(3,3)) - den=a*(a+dabs(h(2,3))) - d(3)=1.0/den - h(2,3)=h(2,3)+sign(a,h(2,3)) - do 100 i=1,3 - s=0.0d0 - do 80 j=2,3 - 80 s=s+h(j,3)*x(i,j) - s=d(3)*s - do 90 j=2,3 - 90 x(i,j)=x(i,j)-s*h(j,3) - 100 continue - 110 continue - do 130 i=1,3 - do 120 j=1,3 - 120 p(j,i)=-d(1)*h(j,1)*h(i,1) - 130 p(i,i)=1.0+p(i,i) - do 140 i=2,3 - do 140 j=2,3 - u(j,i)=u(j,i)-d(2)*h(j,2)*h(i,2) - 140 r(j,i)=r(j,i)-d(3)*h(j,3)*h(i,3) - call mmmul(p,u,q) - 150 np=1 - nq=1 - nit=nit+1 -c write (2,*) "nit",nit," e",(x(i,i),i=1,3) - if (nit.gt.10000) then - print '(a)','!!!! Over 10000 iterations in SIVADE!!!!!' - non_conv=.true. - return - endif - if (dabs(x(2,3)).gt.small*(dabs(x(2,2))+abs(x(3,3)))) go to 160 - x(2,3)=0.0d0 - nq=nq+1 - 160 if (dabs(x(1,2)).gt.small*(dabs(x(1,1))+dabs(x(2,2)))) go to 180 - x(1,2)=0.0d0 - if (x(2,3).ne.0.0d0) go to 170 - nq=nq+1 - go to 180 - 170 np=np+1 - 180 if (nq.eq.3) go to 310 - npq=4-np-nq -c write (2,*) "np",np," npq",npq - if (np.gt.npq) go to 230 - n0=0 - do 220 n=np,npq - nn=n+np-1 -c write (2,*) "nn",nn - if (dabs(x(nn,nn)).gt.small*xnrm) go to 220 - x(nn,nn)=0.0d0 - if (x(nn,nn+1).eq.0.0d0) go to 220 - n0=n0+1 -c write (2,*) "nn",nn - go to (190,210,220),nn - 190 do 200 j=2,3 - 200 call givns(x,q,1,j) - go to 220 - 210 call givns(x,q,2,3) - 220 continue -c write (2,*) "nn",nn," np",np," nq",nq," n0",n0 -c write (2,*) "x",(x(i,i),i=1,3) - if (n0.ne.0) go to 150 - 230 nn=3-nq - a=x(nn,nn)*x(nn,nn) - if (nn.gt.1) a=a+x(nn-1,nn)*x(nn-1,nn) - b=x(nn+1,nn+1)*x(nn+1,nn+1)+x(nn,nn+1)*x(nn,nn+1) - c=x(nn,nn)*x(nn,nn+1) - dd=0.5*(a-b) - xn2=c*c - rt=b-xn2/(dd+sign(dsqrt(dd*dd+xn2),dd)) - y=x(np,np)*x(np,np)-rt - z=x(np,np)*x(np,np+1) - do 300 n=np,nn -c write (2,*) "n",n," a",a," b",b," c",c," y",y," z",z - if (dabs(y).lt.dabs(z)) go to 240 - t=z/y - c=1.0/dsqrt(1.0d0+t*t) - s=c*t - go to 250 - 240 t=y/z - s=1.0/dsqrt(1.0d0+t*t) - c=s*t - 250 do 260 j=1,3 - v=x(j,n) - w=x(j,n+1) - x(j,n)=c*v+s*w - x(j,n+1)=-s*v+c*w - a=r(j,n) - b=r(j,n+1) - r(j,n)=c*a+s*b - 260 r(j,n+1)=-s*a+c*b - y=x(n,n) - z=x(n+1,n) - if (dabs(y).lt.dabs(z)) go to 270 - t=z/y - c=1.0/dsqrt(1.0+t*t) - s=c*t - go to 280 - 270 t=y/z - s=1.0/dsqrt(1.0+t*t) - c=s*t - 280 do 290 j=1,3 - v=x(n,j) - w=x(n+1,j) - a=q(j,n) - b=q(j,n+1) - x(n,j)=c*v+s*w - x(n+1,j)=-s*v+c*w - q(j,n)=c*a+s*b - 290 q(j,n+1)=-s*a+c*b - if (n.ge.nn) go to 300 - y=x(n,n+1) - z=x(n,n+2) - 300 continue - go to 150 - 310 do 320 i=1,3 - 320 e(i)=x(i,i) - nit=0 - 330 n0=0 - nit=nit+1 - if (nit.gt.10000) then - print '(a)','!!!! Over 10000 iterations in SIVADE!!!!!' - non_conv=.true. - return - endif -c write (2,*) "e",(e(i),i=1,3) - do 360 i=1,3 - if (e(i).ge.0.0d0) go to 350 - e(i)=-e(i) - do 340 j=1,3 - 340 q(j,i)=-q(j,i) - 350 if (i.eq.1) go to 360 - if (dabs(e(i)).lt.dabs(e(i-1))) go to 360 - call switch(i,1,q,r,e) - n0=n0+1 - 360 continue - if (n0.ne.0) go to 330 -c write (2,*) "e",(e(i),i=1,3) - if (dabs(e(3)).gt.small*xnrm) go to 370 - e(3)=0.0d0 - if (dabs(e(2)).gt.small*xnrm) go to 370 - e(2)=0.0d0 - 370 dt=det(q(1,1),q(1,2),q(1,3))*det(r(1,1),r(1,2),r(1,3)) -c write (2,*) "nit",nit -c write (2,501) (e(i),i=1,3) - return - 501 format (/,5x,'singular values - ',3e15.5) - end - subroutine givns(a,b,m,n) - implicit real*8 (a-h,o-z) - dimension a(3,3),b(3,3) - if (dabs(a(m,n)).lt.dabs(a(n,n))) go to 10 - t=a(n,n)/a(m,n) - s=1.0/dsqrt(1.0+t*t) - c=s*t - go to 20 - 10 t=a(m,n)/a(n,n) - c=1.0/dsqrt(1.0+t*t) - s=c*t - 20 do 30 j=1,3 - v=a(m,j) - w=a(n,j) - x=b(j,m) - y=b(j,n) - a(m,j)=c*v-s*w - a(n,j)=s*v+c*w - b(j,m)=c*x-s*y - 30 b(j,n)=s*x+c*y - return - end - subroutine switch(n,m,u,v,d) - implicit real*8 (a-h,o-z) - dimension u(3,3),v(3,3),d(3) - do 10 i=1,3 - tem=u(i,n) - u(i,n)=u(i,n-1) - u(i,n-1)=tem - if (m.eq.0) go to 10 - tem=v(i,n) - v(i,n)=v(i,n-1) - v(i,n-1)=tem - 10 continue - tem=d(n) - d(n)=d(n-1) - d(n-1)=tem - return - end - subroutine mvvad(b,xav,yav,t) - implicit real*8 (a-h,o-z) - dimension b(3,3),xav(3),yav(3),t(3) -c dimension a(3,3),b(3),c(3),d(3) -c do 10 j=1,3 -c d(j)=c(j) -c do 10 i=1,3 -c 10 d(j)=d(j)+a(j,i)*b(i) - do 10 j=1,3 - t(j)=yav(j) - do 10 i=1,3 - 10 t(j)=t(j)+b(j,i)*xav(i) - return - end - double precision function det (a,b,c) - implicit real*8 (a-h,o-z) - dimension a(3),b(3),c(3) - det=a(1)*(b(2)*c(3)-b(3)*c(2))+a(2)*(b(3)*c(1)-b(1)*c(3)) - 1 +a(3)*(b(1)*c(2)-b(2)*c(1)) - return - end - subroutine mmmul(a,b,c) - implicit real*8 (a-h,o-z) - dimension a(3,3),b(3,3),c(3,3) - do 10 i=1,3 - do 10 j=1,3 - c(i,j)=0.0d0 - do 10 k=1,3 - 10 c(i,j)=c(i,j)+a(i,k)*b(k,j) - return - end - subroutine matvec(uvec,tmat,pvec,nback) - implicit real*8 (a-h,o-z) - real*8 tmat(3,3),uvec(3,nback), pvec(3,nback) -c - do 2 j=1,nback - do 1 i=1,3 - uvec(i,j) = 0.0d0 - do 1 k=1,3 - 1 uvec(i,j)=uvec(i,j)+tmat(i,k)*pvec(k,j) - 2 continue - return - end diff --git a/source/unres/src_MD-restraints-PM/gauss.f b/source/unres/src_MD-restraints-PM/gauss.f deleted file mode 100644 index 7ba6e1d..0000000 --- a/source/unres/src_MD-restraints-PM/gauss.f +++ /dev/null @@ -1,69 +0,0 @@ - subroutine gauss(RO,AP,MT,M,N,*) -c -c CALCULATES (RO**(-1))*AP BY GAUSS ELIMINATION -c RO IS A SQUARE MATRIX -c THE CALCULATED PRODUCT IS STORED IN AP -c ABNORMAL EXIT IF RO IS SINGULAR -c - integer MT, M, N, M1,I,J,IM, - & I1,MI,MI1 - double precision RO(MT,M),AP(MT,N),X,RM,PR, - & Y - if(M.ne.1)goto 10 - X=RO(1,1) - if(dabs(X).le.1.0D-13) return 1 - X=1.0/X - do 16 I=1,N -16 AP(1,I)=AP(1,I)*X - return -10 continue - M1=M-1 - DO1 I=1,M1 - IM=I - RM=DABS(RO(I,I)) - I1=I+1 - do 2 J=I1,M - if(DABS(RO(J,I)).LE.RM) goto 2 - RM=DABS(RO(J,I)) - IM=J -2 continue - If(IM.eq.I)goto 17 - do 3 J=1,N - PR=AP(I,J) - AP(I,J)=AP(IM,J) -3 AP(IM,J)=PR - do 4 J=I,M - PR=RO(I,J) - RO(I,J)=RO(IM,J) -4 RO(IM,J)=PR -17 X=RO(I,I) - if(dabs(X).le.1.0E-13) return 1 - X=1.0/X - do 5 J=1,N -5 AP(I,J)=X*AP(I,J) - do 6 J=I1,M -6 RO(I,J)=X*RO(I,J) - do 7 J=I1,M - Y=RO(J,I) - do 8 K=1,N -8 AP(J,K)=AP(J,K)-Y*AP(I,K) - do 9 K=I1,M -9 RO(J,K)=RO(J,K)-Y*RO(I,K) -7 continue -1 continue - X=RO(M,M) - if(dabs(X).le.1.0E-13) return 1 - X=1.0/X - do 11 J=1,N -11 AP(M,J)=X*AP(M,J) - do 12 I=1,M1 - MI=M-I - MI1=MI+1 - do 14 J=1,N - X=AP(MI,J) - do 15 K=MI1,M -15 X=X-AP(K,J)*RO(MI,K) -14 AP(MI,J)=X -12 continue - return - end diff --git a/source/unres/src_MD-restraints-PM/gen_rand_conf.F b/source/unres/src_MD-restraints-PM/gen_rand_conf.F deleted file mode 100644 index 6cc31ba..0000000 --- a/source/unres/src_MD-restraints-PM/gen_rand_conf.F +++ /dev/null @@ -1,910 +0,0 @@ - subroutine gen_rand_conf(nstart,*) -C Generate random conformation or chain cut and regrowth. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.MCM' - include 'COMMON.GEO' - include 'COMMON.CONTROL' - logical overlap,back,fail -cd print *,' CG Processor',me,' maxgen=',maxgen - maxsi=100 -cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart - if (nstart.lt.5) then - it1=itype(2) - phi(4)=gen_phi(4,itype(2),itype(3)) -c write(iout,*)'phi(4)=',rad2deg*phi(4) - if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4)) -c write(iout,*)'theta(3)=',rad2deg*theta(3) - if (it1.ne.10) then - nsi=0 - fail=.true. - do while (fail.and.nsi.le.maxsi) - call gen_side(it1,theta(3),alph(2),omeg(2),fail) - nsi=nsi+1 - enddo - if (nsi.gt.maxsi) return1 - endif ! it1.ne.10 - call orig_frame - i=4 - nstart=4 - else - i=nstart - nstart=max0(i,4) - endif - - maxnit=0 - - nit=0 - niter=0 - back=.false. - do while (i.le.nres .and. niter.lt.maxgen) - if (i.lt.nstart) then - if(iprint.gt.1) then - write (iout,'(/80(1h*)/2a/80(1h*))') - & 'Generation procedure went down to ', - & 'chain beginning. Cannot continue...' - write (*,'(/80(1h*)/2a/80(1h*))') - & 'Generation procedure went down to ', - & 'chain beginning. Cannot continue...' - endif - return1 - endif - it1=itype(i-1) - it2=itype(i-2) - it=itype(i) -c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2, -c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen - phi(i+1)=gen_phi(i+1,it1,it) - if (back) then - phi(i)=gen_phi(i+1,it2,it1) -c print *,'phi(',i,')=',phi(i) - theta(i-1)=gen_theta(it2,phi(i-1),phi(i)) - if (it2.ne.10) then - nsi=0 - fail=.true. - do while (fail.and.nsi.le.maxsi) - call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail) - nsi=nsi+1 - enddo - if (nsi.gt.maxsi) return1 - endif - call locate_next_res(i-1) - endif - theta(i)=gen_theta(it1,phi(i),phi(i+1)) - if (it1.ne.10) then - nsi=0 - fail=.true. - do while (fail.and.nsi.le.maxsi) - call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail) - nsi=nsi+1 - enddo - if (nsi.gt.maxsi) return1 - endif - call locate_next_res(i) - if (overlap(i-1)) then - if (nit.lt.maxnit) then - back=.true. - nit=nit+1 - else - nit=0 - if (i.gt.3) then - back=.true. - i=i-1 - else - write (iout,'(a)') - & 'Cannot generate non-overlaping conformation. Increase MAXNIT.' - write (*,'(a)') - & 'Cannot generate non-overlaping conformation. Increase MAXNIT.' - return1 - endif - endif - else - back=.false. - nit=0 - i=i+1 - endif - niter=niter+1 - enddo - if (niter.ge.maxgen) then - write (iout,'(a,2i5)') - & 'Too many trials in conformation generation',niter,maxgen - write (*,'(a,2i5)') - & 'Too many trials in conformation generation',niter,maxgen - return1 - endif - do j=1,3 - c(j,nres+1)=c(j,1) - c(j,nres+nres)=c(j,nres) - enddo - return - end -c------------------------------------------------------------------------- - logical function overlap(i) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - data redfac /0.5D0/ - overlap=.false. - iti=itype(i) - if (iti.gt.ntyp) return -C Check for SC-SC overlaps. -cd print *,'nnt=',nnt,' nct=',nct - do j=nnt,i-1 - itj=itype(j) - if (j.lt.i-1 .or. ipot.ne.4) then - rcomp=sigmaii(iti,itj) - else - rcomp=sigma(iti,itj) - endif -cd print *,'j=',j - if (dist(nres+i,nres+j).lt.redfac*rcomp) then - overlap=.true. -c print *,'overlap, SC-SC: i=',i,' j=',j, -c & ' dist=',dist(nres+i,nres+j),' rcomp=', -c & rcomp - return - endif - enddo -C Check for overlaps between the added peptide group and the preceding -C SCs. - iteli=itel(i) - do j=1,3 - c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1)) - enddo - do j=nnt,i-2 - itj=itype(j) -cd print *,'overlap, p-Sc: i=',i,' j=',j, -cd & ' dist=',dist(nres+j,maxres2+1) - if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then - overlap=.true. - return - endif - enddo -C Check for overlaps between the added side chain and the preceding peptide -C groups. - do j=1,nnt-2 - do k=1,3 - c(k,maxres2+1)=0.5D0*(c(k,j)+c(k,j+1)) - enddo -cd print *,'overlap, SC-p: i=',i,' j=',j, -cd & ' dist=',dist(nres+i,maxres2+1) - if (dist(nres+i,maxres2+1).lt.4.0D0*redfac) then - overlap=.true. - return - endif - enddo -C Check for p-p overlaps - do j=1,3 - c(j,maxres2+2)=0.5D0*(c(j,i)+c(j,i+1)) - enddo - do j=nnt,i-2 - itelj=itel(j) - do k=1,3 - c(k,maxres2+2)=0.5D0*(c(k,j)+c(k,j+1)) - enddo -cd print *,'overlap, p-p: i=',i,' j=',j, -cd & ' dist=',dist(maxres2+1,maxres2+2) - if(iteli.ne.0.and.itelj.ne.0)then - if (dist(maxres2+1,maxres2+2).lt.rpp(iteli,itelj)*redfac) then - overlap=.true. - return - endif - endif - enddo - return - end -c-------------------------------------------------------------------------- - double precision function gen_phi(i,it1,it2) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.BOUNDS' -c gen_phi=ran_number(-pi,pi) -C 8/13/98 Generate phi using pre-defined boundaries - gen_phi=ran_number(phibound(1,i),phibound(2,i)) - return - end -c--------------------------------------------------------------------------- - double precision function gen_theta(it,gama,gama1) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - double precision y(2),z(2) - double precision theta_max,theta_min -c print *,'gen_theta: it=',it - theta_min=0.05D0*pi - theta_max=0.95D0*pi - if (dabs(gama).gt.dwapi) then - y(1)=dcos(gama) - y(2)=dsin(gama) - else - y(1)=0.0D0 - y(2)=0.0D0 - endif - if (dabs(gama1).gt.dwapi) then - z(1)=dcos(gama1) - z(2)=dsin(gama1) - else - z(1)=0.0D0 - z(2)=0.0D0 - endif - thet_pred_mean=a0thet(it) - do k=1,2 - thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k) - enddo - sig=polthet(3,it) - do j=2,0,-1 - sig=sig*thet_pred_mean+polthet(j,it) - enddo - sig=0.5D0/(sig*sig+sigc0(it)) - ak=dexp(gthet(1,it)- - &0.5D0*((gthet(2,it)-thet_pred_mean)/gthet(3,it))**2) -c print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3) -c print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak - theta_temp=binorm(thet_pred_mean,theta0(it),sig,sig0(it),ak) - if (theta_temp.lt.theta_min) theta_temp=theta_min - if (theta_temp.gt.theta_max) theta_temp=theta_max - gen_theta=theta_temp -c print '(a)','Exiting GENTHETA.' - return - end -c------------------------------------------------------------------------- - subroutine gen_side(it,the,al,om,fail) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision MaxBoxLen /10.0D0/ - double precision Ap_inv(3,3),a(3,3),z(3,maxlob),W1(maxlob), - & sumW(0:maxlob),y(2),cm(2),eig(2),box(2,2),work(100),detAp(maxlob) - double precision eig_limit /1.0D-8/ - double precision Big /10.0D0/ - double precision vec(3,3) - logical lprint,fail,lcheck - lcheck=.false. - lprint=.false. - fail=.false. - if (the.eq.0.0D0 .or. the.eq.pi) then -#ifdef MPI - write (*,'(a,i4,a,i3,a,1pe14.5)') - & 'CG Processor:',me,' Error in GenSide: it=',it,' theta=',the -#else -cd write (iout,'(a,i3,a,1pe14.5)') -cd & 'Error in GenSide: it=',it,' theta=',the -#endif - fail=.true. - return - endif - tant=dtan(the-pipol) - nlobit=nlob(it) - if (lprint) then -#ifdef MPI - print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.' - write (iout,'(a,i4,a)') 'Processor:',me,' Enter Gen_Side.' -#endif - print *,'it=',it,' nlobit=',nlobit,' the=',the,' tant=',tant - write (iout,*) 'it=',it,' nlobit=',nlobit,' the=',the, - & ' tant=',tant - endif - do i=1,nlobit - zz1=tant-censc(1,i,it) - do k=1,3 - do l=1,3 - a(k,l)=gaussc(k,l,i,it) - enddo - enddo - detApi=a(2,2)*a(3,3)-a(2,3)**2 - Ap_inv(2,2)=a(3,3)/detApi - Ap_inv(2,3)=-a(2,3)/detApi - Ap_inv(3,2)=Ap_inv(2,3) - Ap_inv(3,3)=a(2,2)/detApi - if (lprint) then - write (*,'(/a,i2/)') 'Cluster #',i - write (*,'(3(1pe14.5),5x,1pe14.5)') - & ((a(l,k),l=1,3),censc(k,i,it),k=1,3) - write (iout,'(/a,i2/)') 'Cluster #',i - write (iout,'(3(1pe14.5),5x,1pe14.5)') - & ((a(l,k),l=1,3),censc(k,i,it),k=1,3) - endif - W1i=0.0D0 - do k=2,3 - do l=2,3 - W1i=W1i+a(k,1)*a(l,1)*Ap_inv(k,l) - enddo - enddo - W1i=a(1,1)-W1i - W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1) -c if (lprint) write(*,'(a,3(1pe15.5)/)') -c & 'detAp, W1, anormi',detApi,W1i,anormi - do k=2,3 - zk=censc(k,i,it) - do l=2,3 - zk=zk+zz1*Ap_inv(k,l)*a(l,1) - enddo - z(k,i)=zk - enddo - detAp(i)=dsqrt(detApi) - enddo - - if (lprint) then - print *,'W1:',(w1(i),i=1,nlobit) - print *,'detAp:',(detAp(i),i=1,nlobit) - print *,'Z' - do i=1,nlobit - print '(i2,3f10.5)',i,(rad2deg*z(j,i),j=2,3) - enddo - write (iout,*) 'W1:',(w1(i),i=1,nlobit) - write (iout,*) 'detAp:',(detAp(i),i=1,nlobit) - write (iout,*) 'Z' - do i=1,nlobit - write (iout,'(i2,3f10.5)') i,(rad2deg*z(j,i),j=2,3) - enddo - endif - if (lcheck) then -C Writing the distribution just to check the procedure - fac=0.0D0 - dV=deg2rad**2*10.0D0 - sum=0.0D0 - sum1=0.0D0 - do i=1,nlobit - fac=fac+W1(i)/detAp(i) - enddo - fac=1.0D0/(2.0D0*fac*pi) -cd print *,it,'fac=',fac - do ial=90,180,2 - y(1)=deg2rad*ial - do iom=-180,180,5 - y(2)=deg2rad*iom - wart=0.0D0 - do i=1,nlobit - do j=2,3 - do k=2,3 - a(j-1,k-1)=gaussc(j,k,i,it) - enddo - enddo - y2=y(2) - - do iii=-1,1 - - y(2)=y2+iii*dwapi - - wykl=0.0D0 - do j=1,2 - do k=1,2 - wykl=wykl+a(j,k)*(y(j)-z(j+1,i))*(y(k)-z(k+1,i)) - enddo - enddo - wart=wart+W1(i)*dexp(-0.5D0*wykl) - - enddo - - y(2)=y2 - - enddo -c print *,'y',y(1),y(2),' fac=',fac - wart=fac*wart - write (20,'(2f10.3,1pd15.5)') y(1)*rad2deg,y(2)*rad2deg,wart - sum=sum+wart - sum1=sum1+1.0D0 - enddo - enddo -c print *,'it=',it,' sum=',sum*dV,' sum1=',sum1*dV - return - endif - -C Calculate the CM of the system -C - do i=1,nlobit - W1(i)=W1(i)/detAp(i) - enddo - sumW(0)=0.0D0 - do i=1,nlobit - sumW(i)=sumW(i-1)+W1(i) - enddo - cm(1)=z(2,1)*W1(1) - cm(2)=z(3,1)*W1(1) - do j=2,nlobit - cm(1)=cm(1)+z(2,j)*W1(j) - cm(2)=cm(2)+W1(j)*(z(3,1)+pinorm(z(3,j)-z(3,1))) - enddo - cm(1)=cm(1)/sumW(nlobit) - cm(2)=cm(2)/sumW(nlobit) - if (cm(1).gt.Big .or. cm(1).lt.-Big .or. - & cm(2).gt.Big .or. cm(2).lt.-Big) then -cd write (iout,'(a)') -cd & 'Unexpected error in GenSide - CM coordinates too large.' -cd write (iout,'(i5,2(1pe14.5))') it,cm(1),cm(2) -cd write (*,'(a)') -cd & 'Unexpected error in GenSide - CM coordinates too large.' -cd write (*,'(i5,2(1pe14.5))') it,cm(1),cm(2) - fail=.true. - return - endif -cd print *,'CM:',cm(1),cm(2) -C -C Find the largest search distance from CM -C - radmax=0.0D0 - do i=1,nlobit - do j=2,3 - do k=2,3 - a(j-1,k-1)=gaussc(j,k,i,it) - enddo - enddo -#ifdef NAG - call f02faf('N','U',2,a,3,eig,work,100,ifail) -#else - call djacob(2,3,10000,1.0d-10,a,vec,eig) -#endif -#ifdef MPI - if (lprint) then - print *,'*************** CG Processor',me - print *,'CM:',cm(1),cm(2) - write (iout,*) '*************** CG Processor',me - write (iout,*) 'CM:',cm(1),cm(2) - print '(A,8f10.5)','Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2) - write (iout,'(A,8f10.5)') - & 'Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2) - endif -#endif - if (eig(1).lt.eig_limit) then - write(iout,'(a)') - & 'From Mult_Norm: Eigenvalues of A are too small.' - write(*,'(a)') - & 'From Mult_Norm: Eigenvalues of A are too small.' - fail=.true. - return - endif - radius=0.0D0 -cd print *,'i=',i - do j=1,2 - radius=radius+pinorm(z(j+1,i)-cm(j))**2 - enddo - radius=dsqrt(radius)+3.0D0/dsqrt(eig(1)) - if (radius.gt.radmax) radmax=radius - enddo - if (radmax.gt.pi) radmax=pi -C -C Determine the boundaries of the search rectangle. -C - if (lprint) then - print '(a,4(1pe14.4))','W1: ',(W1(i),i=1,nlob(it) ) - print '(a,4(1pe14.4))','radmax: ',radmax - endif - box(1,1)=dmax1(cm(1)-radmax,0.0D0) - box(2,1)=dmin1(cm(1)+radmax,pi) - box(1,2)=cm(2)-radmax - box(2,2)=cm(2)+radmax - if (lprint) then -#ifdef MPI - print *,'CG Processor',me,' Array BOX:' -#else - print *,'Array BOX:' -#endif - print '(4(1pe14.4))',((box(k,j),k=1,2),j=1,2) - print '(a,4(1pe14.4))','sumW: ',(sumW(i),i=0,nlob(it) ) -#ifdef MPI - write (iout,*)'CG Processor',me,' Array BOX:' -#else - write (iout,*)'Array BOX:' -#endif - write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2) - write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) ) - endif - if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then -#ifdef MPI - write (iout,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.' - write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.' -#else -c write (iout,'(a)') 'Bad sampling box.' -#endif - fail=.true. - return - endif - which_lobe=ran_number(0.0D0,sumW(nlobit)) -c print '(a,1pe14.4)','which_lobe=',which_lobe - do i=1,nlobit - if (sumW(i-1).le.which_lobe .and. sumW(i).ge.which_lobe) goto 1 - enddo - 1 ilob=i -c print *,'ilob=',ilob,' nlob=',nlob(it) - do i=2,3 - cm(i-1)=z(i,ilob) - do j=2,3 - a(i-1,j-1)=gaussc(i,j,ilob,it) - enddo - enddo -cd print '(a,i4,a)','CG Processor',me,' Calling MultNorm1.' - call mult_norm1(3,2,a,cm,box,y,fail) - if (fail) return - al=y(1) - om=pinorm(y(2)) -cd print *,'al=',al,' om=',om -cd stop - return - end -c--------------------------------------------------------------------------- - double precision function ran_number(x1,x2) -C Calculate a random real number from the range (x1,x2). - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - double precision x1,x2,fctor - data fctor /2147483647.0D0/ -#ifdef MPI - include "mpif.h" - include 'COMMON.SETUP' - ran_number=x1+(x2-x1)*prng_next(me) -#else - call vrnd(ix,1) - ran_number=x1+(x2-x1)*ix/fctor -#endif - return - end -c-------------------------------------------------------------------------- - integer function iran_num(n1,n2) -C Calculate a random integer number from the range (n1,n2). - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - integer n1,n2,ix - real fctor /2147483647.0/ -#ifdef MPI - include "mpif.h" - include 'COMMON.SETUP' - ix=n1+(n2-n1+1)*prng_next(me) - if (ix.lt.n1) ix=n1 - if (ix.gt.n2) ix=n2 - iran_num=ix -#else - call vrnd(ix,1) - ix=n1+(n2-n1+1)*(ix/fctor) - if (ix.gt.n2) ix=n2 - iran_num=ix -#endif - return - end -c-------------------------------------------------------------------------- - double precision function binorm(x1,x2,sigma1,sigma2,ak) - implicit real*8 (a-h,o-z) -c print '(a)','Enter BINORM.' - alowb=dmin1(x1-3.0D0*sigma1,x2-3.0D0*sigma2) - aupb=dmax1(x1+3.0D0*sigma1,x2+3.0D0*sigma2) - seg=sigma1/(sigma1+ak*sigma2) - alen=ran_number(0.0D0,1.0D0) - if (alen.lt.seg) then - binorm=anorm_distr(x1,sigma1,alowb,aupb) - else - binorm=anorm_distr(x2,sigma2,alowb,aupb) - endif -c print '(a)','Exiting BINORM.' - return - end -c----------------------------------------------------------------------- -c double precision function anorm_distr(x,sigma,alowb,aupb) -c implicit real*8 (a-h,o-z) -c print '(a)','Enter ANORM_DISTR.' -c 10 y=ran_number(alowb,aupb) -c expon=dexp(-0.5D0*((y-x)/sigma)**2) -c ran=ran_number(0.0D0,1.0D0) -c if (expon.lt.ran) goto 10 -c anorm_distr=y -c print '(a)','Exiting ANORM_DISTR.' -c return -c end -c----------------------------------------------------------------------- - double precision function anorm_distr(x,sigma,alowb,aupb) - implicit real*8 (a-h,o-z) -c to make a normally distributed deviate with zero mean and unit variance -c - integer iset - real fac,gset,rsq,v1,v2,ran1 - save iset,gset - data iset/0/ - if(iset.eq.0) then -1 v1=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0 - v2=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0 - rsq=v1**2+v2**2 - if(rsq.ge.1.d0.or.rsq.eq.0.0d0) goto 1 - fac=sqrt(-2.0d0*log(rsq)/rsq) - gset=v1*fac - gaussdev=v2*fac - iset=1 - else - gaussdev=gset - iset=0 - endif - anorm_distr=x+gaussdev*sigma - return - end -c------------------------------------------------------------------------ - subroutine mult_norm(lda,n,a,x,fail) -C -C Generate the vector X whose elements obey the multiple-normal distribution -C from exp(-0.5*X'AX). LDA is the leading dimension of the moment matrix A, -C n is the dimension of the problem. FAIL is set at .TRUE., if the smallest -C eigenvalue of the matrix A is close to 0. -C - implicit double precision (a-h,o-z) - double precision a(lda,n),x(n),eig(100),vec(3,3),work(100) - double precision eig_limit /1.0D-8/ - logical fail - fail=.false. -c print '(a)','Enter MULT_NORM.' -C -C Find the smallest eigenvalue of the matrix A. -C -c do i=1,n -c print '(8f10.5)',(a(i,j),j=1,n) -c enddo -#ifdef NAG - call f02faf('V','U',2,a,lda,eig,work,100,ifail) -#else - call djacob(2,lda,10000,1.0d-10,a,vec,eig) -#endif -c print '(8f10.5)',(eig(i),i=1,n) -C print '(a)' -c do i=1,n -c print '(8f10.5)',(a(i,j),j=1,n) -c enddo - if (eig(1).lt.eig_limit) then - print *,'From Mult_Norm: Eigenvalues of A are too small.' - fail=.true. - return - endif -C -C Generate points following the normal distributions along the principal -C axes of the moment matrix. Store in WORK. -C - do i=1,n - sigma=1.0D0/dsqrt(eig(i)) - alim=-3.0D0*sigma - work(i)=anorm_distr(0.0D0,sigma,-alim,alim) - enddo -C -C Transform the vector of normal variables back to the original basis. -C - do i=1,n - xi=0.0D0 - do j=1,n - xi=xi+a(i,j)*work(j) - enddo - x(i)=xi - enddo - return - end -c------------------------------------------------------------------------ - subroutine mult_norm1(lda,n,a,z,box,x,fail) -C -C Generate the vector X whose elements obey the multi-gaussian multi-dimensional -C distribution from sum_{i=1}^m W(i)exp[-0.5*X'(i)A(i)X(i)]. LDA is the -C leading dimension of the moment matrix A, n is the dimension of the -C distribution, nlob is the number of lobes. FAIL is set at .TRUE., if the -C smallest eigenvalue of the matrix A is close to 0. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - double precision a(lda,n),z(n),x(n),box(n,n) - double precision etmp - include 'COMMON.IOUNITS' -#ifdef MP - include 'COMMON.SETUP' -#endif - logical fail -C -C Generate points following the normal distributions along the principal -C axes of the moment matrix. Store in WORK. -C -cd print *,'CG Processor',me,' entered MultNorm1.' -cd print '(2(1pe14.4),3x,1pe14.4)',((a(i,j),j=1,2),z(i),i=1,2) -cd do i=1,n -cd print *,i,box(1,i),box(2,i) -cd enddo - istep = 0 - 10 istep = istep + 1 - if (istep.gt.10000) then -c write (iout,'(a,i4,2a)') 'CG Processor: ',me,': too many steps', -c & ' in MultNorm1.' -c write (*,'(a,i4,2a)') 'CG Processor: ',me,': too many steps', -c & ' in MultNorm1.' -c write (iout,*) 'box',box -c write (iout,*) 'a',a -c write (iout,*) 'z',z - fail=.true. - return - endif - do i=1,n - x(i)=ran_number(box(1,i),box(2,i)) - enddo - ww=0.0D0 - do i=1,n - xi=pinorm(x(i)-z(i)) - ww=ww+0.5D0*a(i,i)*xi*xi - do j=i+1,n - ww=ww+a(i,j)*xi*pinorm(x(j)-z(j)) - enddo - enddo - dec=ran_number(0.0D0,1.0D0) -c print *,(x(i),i=1,n),ww,dexp(-ww),dec -crc if (dec.gt.dexp(-ww)) goto 10 - if(-ww.lt.100) then - etmp=dexp(-ww) - else - return - endif - if (dec.gt.etmp) goto 10 -cd print *,'CG Processor',me,' exitting MultNorm1.' - return - end -c -crc-------------------------------------- - subroutine overlap_sc(scfail) -c Internal and cartesian coordinates must be consistent as input, -c and will be up-to-date on return. -c At the end of this procedure, scfail is true if there are -c overlapping residues left, or false otherwise (success) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.VAR' - include 'COMMON.SBRIDGE' - include 'COMMON.IOUNITS' - logical had_overlaps,fail,scfail - integer ioverlap(maxres),ioverlap_last - - had_overlaps=.false. - call overlap_sc_list(ioverlap,ioverlap_last) - if (ioverlap_last.gt.0) then - write (iout,*) '#OVERLAPing residues ',ioverlap_last - write (iout,'(20i4)') (ioverlap(k),k=1,ioverlap_last) - had_overlaps=.true. - endif - - maxsi=1000 - do k=1,1000 - if (ioverlap_last.eq.0) exit - - do ires=1,ioverlap_last - i=ioverlap(ires) - iti=itype(i) - if (iti.ne.10) then - nsi=0 - fail=.true. - do while (fail.and.nsi.le.maxsi) - call gen_side(iti,theta(i+1),alph(i),omeg(i),fail) - nsi=nsi+1 - enddo - if(fail) goto 999 - endif - enddo - - call chainbuild - call overlap_sc_list(ioverlap,ioverlap_last) -c write (iout,*) 'Overlaping residues ',ioverlap_last, -c & (ioverlap(j),j=1,ioverlap_last) - enddo - - if (k.le.1000.and.ioverlap_last.eq.0) then - scfail=.false. - if (had_overlaps) then - write (iout,*) '#OVERLAPing all corrected after ',k, - & ' random generation' - endif - else - scfail=.true. - write (iout,*) '#OVERLAPing NOT all corrected ',ioverlap_last - write (iout,'(20i4)') (ioverlap(j),j=1,ioverlap_last) - endif - - return - - 999 continue - write (iout,'(a30,i5,a12,i4)') - & '#OVERLAP FAIL in gen_side after',maxsi, - & 'iter for RES',i - scfail=.true. - return - end - - subroutine overlap_sc_list(ioverlap,ioverlap_last) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.VAR' - include 'COMMON.CALC' - logical fail - integer ioverlap(maxres),ioverlap_last - data redfac /0.5D0/ - - ioverlap_last=0 -C Check for SC-SC overlaps and mark residues -c print *,'>>overlap_sc nnt=',nnt,' nct=',nct - ind=0 - do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) - dsci_inv=dsc_inv(itypi) -c - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - ind=ind+1 - itypj=itype(j) - dscj_inv=dsc_inv(itypj) - sig0ij=sigma(itypi,itypj) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - if (j.gt.i+1) then - rcomp=sigmaii(itypi,itypj) - else - rcomp=sigma(itypi,itypj) - endif -c print '(2(a3,2i3),a3,2f10.5)', -c & ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j) -c & ,rcomp - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) - call sc_angular - sigsq=1.0D0/sigsq - sig=sig0ij*dsqrt(sigsq) - rij_shift=1.0D0/rij-sig+sig0ij - -ct if ( 1.0/rij .lt. redfac*rcomp .or. -ct & rij_shift.le.0.0D0 ) then - if ( rij_shift.le.0.0D0 ) then -cd write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)') -cd & 'overlap SC-SC: i=',i,' j=',j, -cd & ' dist=',dist(nres+i,nres+j),' rcomp=', -cd & rcomp,1.0/rij,rij_shift - ioverlap_last=ioverlap_last+1 - ioverlap(ioverlap_last)=i - do k=1,ioverlap_last-1 - if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1 - enddo - ioverlap_last=ioverlap_last+1 - ioverlap(ioverlap_last)=j - do k=1,ioverlap_last-1 - if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1 - enddo - endif - enddo - enddo - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/geomout.F b/source/unres/src_MD-restraints-PM/geomout.F deleted file mode 100644 index df698f5..0000000 --- a/source/unres/src_MD-restraints-PM/geomout.F +++ /dev/null @@ -1,522 +0,0 @@ - subroutine pdbout(etot,tytul,iunit) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.HEADER' - include 'COMMON.SBRIDGE' - include 'COMMON.DISTFIT' - include 'COMMON.MD' - character*50 tytul - dimension ica(maxres) - write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot -cmodel write (iunit,'(a5,i6)') 'MODEL',1 - if (nhfrag.gt.0) then - do j=1,nhfrag - iti=itype(hfrag(1,j)) - itj=itype(hfrag(2,j)) - if (j.lt.10) then - write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)') - & 'HELIX',j,'H',j, - & restyp(iti),hfrag(1,j)-1, - & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) - else - write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') - & 'HELIX',j,'H',j, - & restyp(iti),hfrag(1,j)-1, - & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) - endif - enddo - endif - - if (nbfrag.gt.0) then - - do j=1,nbfrag - - iti=itype(bfrag(1,j)) - itj=itype(bfrag(2,j)-1) - - write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)') - & 'SHEET',1,'B',j,2, - & restyp(iti),bfrag(1,j)-1, - & restyp(itj),bfrag(2,j)-2,0 - - if (bfrag(3,j).gt.bfrag(4,j)) then - - itk=itype(bfrag(3,j)) - itl=itype(bfrag(4,j)+1) - - write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3, - & 2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') - & 'SHEET',2,'B',j,2, - & restyp(itl),bfrag(4,j), - & restyp(itk),bfrag(3,j)-1,-1, - & "N",restyp(itk),bfrag(3,j)-1, - & "O",restyp(iti),bfrag(1,j)-1 - - else - - itk=itype(bfrag(3,j)) - itl=itype(bfrag(4,j)-1) - - - write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3, - & 2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') - & 'SHEET',2,'B',j,2, - & restyp(itk),bfrag(3,j)-1, - & restyp(itl),bfrag(4,j)-2,1, - & "N",restyp(itk),bfrag(3,j)-1, - & "O",restyp(iti),bfrag(1,j)-1 - - - - endif - - enddo - endif - - if (nss.gt.0) then - do i=1,nss - if (dyn_ss) then - write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)') - & 'SSBOND',i,'CYS',idssb(i)-nnt+1, - & 'CYS',jdssb(i)-nnt+1 - else - write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)') - & 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres, - & 'CYS',jhpb(i)-nnt+1-nres - endif - enddo - endif - - iatom=0 - do i=nnt,nct - ires=i-nnt+1 - iatom=iatom+1 - ica(i)=iatom - iti=itype(i) - write (iunit,10) iatom,restyp(iti),ires,(c(j,i),j=1,3),vtot(i) - if (iti.ne.10) then - iatom=iatom+1 - write (iunit,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3), - & vtot(i+nres) - endif - enddo - write (iunit,'(a)') 'TER' - do i=nnt,nct-1 - if (itype(i).eq.10) then - write (iunit,30) ica(i),ica(i+1) - else - write (iunit,30) ica(i),ica(i+1),ica(i)+1 - endif - enddo - if (itype(nct).ne.10) then - write (iunit,30) ica(nct),ica(nct)+1 - endif - do i=1,nss - if (dyn_ss) then - write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1 - else - write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1 - endif - enddo - write (iunit,'(a6)') 'ENDMDL' - 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3) - 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3,f15.3) - 30 FORMAT ('CONECT',8I5) - return - end -c------------------------------------------------------------------------------ - subroutine MOL2out(etot,tytul) -C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2 -C format. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.HEADER' - include 'COMMON.SBRIDGE' - character*32 tytul,fd - character*3 zahl - character*6 res_num,pom,ucase -#ifdef AIX - call fdate_(fd) -#elif (defined CRAY) - call date(fd) -#else - call fdate(fd) -#endif - write (imol2,'(a)') '#' - write (imol2,'(a)') - & '# Creating user name: unres' - write (imol2,'(2a)') '# Creation time: ', - & fd - write (imol2,'(/a)') '\@MOLECULE' - write (imol2,'(a)') tytul - write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0 - write (imol2,'(a)') 'SMALL' - write (imol2,'(a)') 'USER_CHARGES' - write (imol2,'(a)') '\@ATOM' - do i=nnt,nct - write (zahl,'(i3)') i - pom=ucase(restyp(itype(i))) - res_num = pom(:3)//zahl(2:) - write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0 - enddo - write (imol2,'(a)') '\@BOND' - do i=nnt,nct-1 - write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1 - enddo - do i=1,nss - write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1 - enddo - write (imol2,'(a)') '\@SUBSTRUCTURE' - do i=nnt,nct - write (zahl,'(i3)') i - pom = ucase(restyp(itype(i))) - res_num = pom(:3)//zahl(2:) - write (imol2,30) i-nnt+1,res_num,i-nnt+1,0 - enddo - 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****') - 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****') - return - end -c------------------------------------------------------------------------ - subroutine intout - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - write (iout,'(/a)') 'Geometry of the virtual chain.' - write (iout,'(7a)') ' Res ',' d',' Theta', - & ' Gamma',' Dsc',' Alpha',' Beta ' - do i=1,nres - iti=itype(i) - write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i), - & rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i), - & rad2deg*omeg(i) - enddo - return - end -c--------------------------------------------------------------------------- - subroutine briefout(it,ener) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.SBRIDGE' -c print '(a,i5)',intname,igeom -#if defined(AIX) || defined(PGI) - open (igeom,file=intname,position='append') -#else - open (igeom,file=intname,access='append') -#endif - IF (NSS.LE.9) THEN - WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS) - ELSE - WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9) - WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS) - ENDIF -c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES) - WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES) - WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES) -c if (nvar.gt.nphi+ntheta) then - write (igeom,200) (rad2deg*alph(i),i=2,nres-1) - write (igeom,200) (rad2deg*omeg(i),i=2,nres-1) -c endif - close(igeom) - 180 format (I5,F12.3,I2,9(1X,2I3)) - 190 format (3X,11(1X,2I3)) - 200 format (8F10.4) - return - end -#ifdef WINIFL - subroutine fdate(fd) - character*32 fd - write(fd,'(32x)') - return - end -#endif -c---------------------------------------------------------------- -#ifdef NOXDR - subroutine cartout(time) -#else - subroutine cartoutx(time) -#endif - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.HEADER' - include 'COMMON.SBRIDGE' - include 'COMMON.DISTFIT' - include 'COMMON.MD' - double precision time -#if defined(AIX) || defined(PGI) - open(icart,file=cartname,position="append") -#else - open(icart,file=cartname,access="append") -#endif - write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath - if (dyn_ss) then - write (icart,'(i4,$)') - & nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss) - else - write (icart,'(i4,$)') - & nss,(ihpb(j),jhpb(j),j=1,nss) - endif - write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back, - & (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair), - & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back) - write (icart,'(8f10.5)') - & ((c(k,j),k=1,3),j=1,nres), - & ((c(k,j+nres),k=1,3),j=nnt,nct) - close(icart) - return - end -c----------------------------------------------------------------- -#ifndef NOXDR - subroutine cartout(time) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - include 'COMMON.SETUP' -#else - parameter (me=0) -#endif - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.HEADER' - include 'COMMON.SBRIDGE' - include 'COMMON.DISTFIT' - include 'COMMON.MD' - double precision time - integer iret,itmp - real xcoord(3,maxres2+2),prec - -#ifdef AIX - call xdrfopen_(ixdrf,cartname, "a", iret) - call xdrffloat_(ixdrf, real(time), iret) - call xdrffloat_(ixdrf, real(potE), iret) - call xdrffloat_(ixdrf, real(uconst), iret) - call xdrffloat_(ixdrf, real(uconst_back), iret) - call xdrffloat_(ixdrf, real(t_bath), iret) - call xdrfint_(ixdrf, nss, iret) - do j=1,nss - if (dyn_ss) then - call xdrfint_(ixdrf, idssb(j)+nres, iret) - call xdrfint_(ixdrf, jdssb(j)+nres, iret) - else - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) - endif - enddo - call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret) - do i=1,nfrag - call xdrffloat_(ixdrf, real(qfrag(i)), iret) - enddo - do i=1,npair - call xdrffloat_(ixdrf, real(qpair(i)), iret) - enddo - do i=1,nfrag_back - call xdrffloat_(ixdrf, real(utheta(i)), iret) - call xdrffloat_(ixdrf, real(ugamma(i)), iret) - call xdrffloat_(ixdrf, real(uscdiff(i)), iret) - enddo -#else - call xdrfopen(ixdrf,cartname, "a", iret) - call xdrffloat(ixdrf, real(time), iret) - call xdrffloat(ixdrf, real(potE), iret) - call xdrffloat(ixdrf, real(uconst), iret) - call xdrffloat(ixdrf, real(uconst_back), iret) - call xdrffloat(ixdrf, real(t_bath), iret) - call xdrfint(ixdrf, nss, iret) - do j=1,nss - if (dyn_ss) then - call xdrfint(ixdrf, idssb(j)+nres, iret) - call xdrfint(ixdrf, jdssb(j)+nres, iret) - else - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) - endif - enddo - call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret) - do i=1,nfrag - call xdrffloat(ixdrf, real(qfrag(i)), iret) - enddo - do i=1,npair - call xdrffloat(ixdrf, real(qpair(i)), iret) - enddo - do i=1,nfrag_back - call xdrffloat(ixdrf, real(utheta(i)), iret) - call xdrffloat(ixdrf, real(ugamma(i)), iret) - call xdrffloat(ixdrf, real(uscdiff(i)), iret) - enddo -#endif - prec=10000.0 - do i=1,nres - do j=1,3 - xcoord(j,i)=c(j,i) - enddo - enddo - do i=nnt,nct - do j=1,3 - xcoord(j,nres+i-nnt+1)=c(j,i+nres) - enddo - enddo - - itmp=nres+nct-nnt+1 -#ifdef AIX - call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret) - call xdrfclose_(ixdrf, iret) -#else - call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret) - call xdrfclose(ixdrf, iret) -#endif - return - end -#endif -c----------------------------------------------------------------- - subroutine statout(itime) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.HEADER' - include 'COMMON.SBRIDGE' - include 'COMMON.DISTFIT' - include 'COMMON.MD' - include 'COMMON.REMD' - include 'COMMON.SETUP' - integer itime - double precision energia(0:n_ene) - double precision gyrate - external gyrate - common /gucio/ cm - character*256 line1,line2 - character*4 format1,format2 - character*30 format -#ifdef AIX - if(itime.eq.0) then - open(istat,file=statname,position="append") - endif -#else -#ifdef PGI - open(istat,file=statname,position="append") -#else - open(istat,file=statname,access="append") -#endif -#endif - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.false.) - if(tnp .or. tnp1 .or. tnh) then - write (line1,'(i10,f15.2,3f12.3,f12.6,f7.2,4f6.3,3f12.3,i5,$)') - & itime,totT,EK,potE,totE,hhh, - & rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me - format1="a145" - else - write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)') - & itime,totT,EK,potE,totE, - & rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me - format1="a133" - endif - else - if(tnp .or. tnp1 .or. tnh) then - write (line1,'(i10,f15.2,7f12.3,f12.6,i5,$)') - & itime,totT,EK,potE,totE,hhh, - & amax,kinetic_T,t_bath,gyrate(),me - format1="a126" - else - write (line1,'(i10,f15.2,7f12.3,i5,$)') - & itime,totT,EK,potE,totE, - & amax,kinetic_T,t_bath,gyrate(),me - format1="a114" - endif - endif - if(usampl.and.totT.gt.eq_time) then - write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back, - & (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair), - & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back) - write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair - & +21*nfrag_back - elseif(hremd.gt.0) then - write(line2,'(i5)') iset - format2="a005" - else - format2="a001" - line2=' ' - endif - if (print_compon) then - if(itime.eq.0) then - write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2, - & ",20a12)" - write (istat,format) "#","", - & (ename(print_order(i)),i=1,nprint_ene) - endif - write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2, - & ",20f12.3)" - write (istat,format) line1,line2, - & (potEcomp(print_order(i)),i=1,nprint_ene) - else - write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")" - write (istat,format) line1,line2 - endif -#if defined(AIX) - call flush(istat) -#else - close(istat) -#endif - return - end -c--------------------------------------------------------------- - double precision function gyrate() - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.INTERACT' - include 'COMMON.CHAIN' - double precision cen(3),rg - - do j=1,3 - cen(j)=0.0d0 - enddo - - do i=nnt,nct - do j=1,3 - cen(j)=cen(j)+c(j,i) - enddo - enddo - do j=1,3 - cen(j)=cen(j)/dble(nct-nnt+1) - enddo - rg = 0.0d0 - do i = nnt, nct - do j=1,3 - rg = rg + (c(j,i)-cen(j))**2 - enddo - end do - gyrate = sqrt(rg/dble(nct-nnt+1)) - return - end - diff --git a/source/unres/src_MD-restraints-PM/gnmr1.f b/source/unres/src_MD-restraints-PM/gnmr1.f deleted file mode 100644 index 905e746..0000000 --- a/source/unres/src_MD-restraints-PM/gnmr1.f +++ /dev/null @@ -1,43 +0,0 @@ - double precision function gnmr1(y,ymin,ymax) - implicit none - double precision y,ymin,ymax - double precision wykl /4.0d0/ - if (y.lt.ymin) then - gnmr1=(ymin-y)**wykl/wykl - else if (y.gt.ymax) then - gnmr1=(y-ymax)**wykl/wykl - else - gnmr1=0.0d0 - endif - return - end -c------------------------------------------------------------------------------ - double precision function gnmr1prim(y,ymin,ymax) - implicit none - double precision y,ymin,ymax - double precision wykl /4.0d0/ - if (y.lt.ymin) then - gnmr1prim=-(ymin-y)**(wykl-1) - else if (y.gt.ymax) then - gnmr1prim=(y-ymax)**(wykl-1) - else - gnmr1prim=0.0d0 - endif - return - end -c------------------------------------------------------------------------------ - double precision function harmonic(y,ymax) - implicit none - double precision y,ymax - double precision wykl /2.0d0/ - harmonic=(y-ymax)**wykl - return - end -c------------------------------------------------------------------------------- - double precision function harmonicprim(y,ymax) - double precision y,ymin,ymax - double precision wykl /2.0d0/ - harmonicprim=(y-ymax)*wykl - return - end -c--------------------------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/gradient_p.F b/source/unres/src_MD-restraints-PM/gradient_p.F deleted file mode 100644 index 7fec1e8..0000000 --- a/source/unres/src_MD-restraints-PM/gradient_p.F +++ /dev/null @@ -1,421 +0,0 @@ - subroutine gradient(n,x,nf,g,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.SCCOR' - external ufparm - integer uiparm(1) - double precision urparm(1) - dimension x(maxvar),g(maxvar) -c -c This subroutine calculates total internal coordinate gradient. -c Depending on the number of function evaluations, either whole energy -c is evaluated beforehand, Cartesian coordinates and their derivatives in -c internal coordinates are reevaluated or only the cartesian-in-internal -c coordinate derivatives are evaluated. The subroutine was designed to work -c with SUMSL. -c -c - icg=mod(nf,2)+1 - -cd print *,'grad',nf,icg - if (nf-nfl+1) 20,30,40 - 20 call func(n,x,nf,f,uiparm,urparm,ufparm) -c write (iout,*) 'grad 20' - if (nf.eq.0) return - goto 40 - 30 call var_to_geom(n,x) - call chainbuild -c write (iout,*) 'grad 30' -C -C Evaluate the derivatives of virtual bond lengths and SC vectors in variables. -C - 40 call cartder -c write (iout,*) 'grad 40' -c print *,'GRADIENT: nnt=',nnt,' nct=',nct,' expon=',expon -C -C Convert the Cartesian gradient into internal-coordinate gradient. -C - ind=0 - ind1=0 - do i=1,nres-2 - gthetai=0.0D0 - gphii=0.0D0 - do j=i+1,nres-1 - ind=ind+1 -c ind=indmat(i,j) -c print *,'GRAD: i=',i,' jc=',j,' ind=',ind - do k=1,3 - gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg) - enddo - do k=1,3 - gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg) - enddo - enddo - do j=i+1,nres-1 - ind1=ind1+1 -c ind1=indmat(i,j) -c print *,'GRAD: i=',i,' jx=',j,' ind1=',ind1 - do k=1,3 - gthetai=gthetai+dxdv(k,ind1)*gradx(k,j,icg) - gphii=gphii+dxdv(k+3,ind1)*gradx(k,j,icg) - enddo - enddo - if (i.gt.1) g(i-1)=gphii - if (n.gt.nphi) g(nphi+i)=gthetai - enddo - if (n.le.nphi+ntheta) goto 10 - do i=2,nres-1 - if (itype(i).ne.10) then - galphai=0.0D0 - gomegai=0.0D0 - do k=1,3 - galphai=galphai+dxds(k,i)*gradx(k,i,icg) - enddo - do k=1,3 - gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg) - enddo - g(ialph(i,1))=galphai - g(ialph(i,1)+nside)=gomegai - endif - enddo -C -C Add the components corresponding to local energy terms. -C - 10 continue - do i=1,nvar -cd write (iout,*) 'i=',i,'g=',g(i),' gloc=',gloc(i,icg) - g(i)=g(i)+gloc(i,icg) - enddo -C Uncomment following three lines for diagnostics. -cd call intout -cd call briefout(0,0.0d0) -cd write (iout,'(i3,1pe15.5)') (k,g(k),k=1,n) - return - end -C------------------------------------------------------------------------- - subroutine grad_restr(n,x,nf,g,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - external ufparm - integer uiparm(1) - double precision urparm(1) - dimension x(maxvar),g(maxvar) - - icg=mod(nf,2)+1 - if (nf-nfl+1) 20,30,40 - 20 call func_restr(n,x,nf,f,uiparm,urparm,ufparm) -c write (iout,*) 'grad 20' - if (nf.eq.0) return - goto 40 - 30 continue -#ifdef OSF -c Intercept NaNs in the coordinates -c write(iout,*) (var(i),i=1,nvar) - x_sum=0.D0 - do i=1,n - x_sum=x_sum+x(i) - enddo - if (x_sum.ne.x_sum) then - write(iout,*)" *** grad_restr : Found NaN in coordinates" - call flush(iout) - print *," *** grad_restr : Found NaN in coordinates" - return - endif -#endif - call var_to_geom_restr(n,x) - call chainbuild -C -C Evaluate the derivatives of virtual bond lengths and SC vectors in variables. -C - 40 call cartder -C -C Convert the Cartesian gradient into internal-coordinate gradient. -C - - ig=0 - ind=nres-2 - do i=2,nres-2 - IF (mask_phi(i+2).eq.1) THEN - gphii=0.0D0 - do j=i+1,nres-1 - ind=ind+1 - do k=1,3 - gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg) - gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg) - enddo - enddo - ig=ig+1 - g(ig)=gphii - ELSE - ind=ind+nres-1-i - ENDIF - enddo - - - ind=0 - do i=1,nres-2 - IF (mask_theta(i+2).eq.1) THEN - ig=ig+1 - gthetai=0.0D0 - do j=i+1,nres-1 - ind=ind+1 - do k=1,3 - gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg) - gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg) - enddo - enddo - g(ig)=gthetai - ELSE - ind=ind+nres-1-i - ENDIF - enddo - - do i=2,nres-1 - if (itype(i).ne.10) then - IF (mask_side(i).eq.1) THEN - ig=ig+1 - galphai=0.0D0 - do k=1,3 - galphai=galphai+dxds(k,i)*gradx(k,i,icg) - enddo - g(ig)=galphai - ENDIF - endif - enddo - - - do i=2,nres-1 - if (itype(i).ne.10) then - IF (mask_side(i).eq.1) THEN - ig=ig+1 - gomegai=0.0D0 - do k=1,3 - gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg) - enddo - g(ig)=gomegai - ENDIF - endif - enddo - -C -C Add the components corresponding to local energy terms. -C - - ig=0 - igall=0 - do i=4,nres - igall=igall+1 - if (mask_phi(i).eq.1) then - ig=ig+1 - g(ig)=g(ig)+gloc(igall,icg) - endif - enddo - - do i=3,nres - igall=igall+1 - if (mask_theta(i).eq.1) then - ig=ig+1 - g(ig)=g(ig)+gloc(igall,icg) - endif - enddo - - do ij=1,2 - do i=2,nres-1 - if (itype(i).ne.10) then - igall=igall+1 - if (mask_side(i).eq.1) then - ig=ig+1 - g(ig)=g(ig)+gloc(igall,icg) - endif - endif - enddo - enddo - -cd do i=1,ig -cd write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i) -cd enddo - return - end -C------------------------------------------------------------------------- - subroutine cartgrad - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.SCCOR' -c -c This subrouting calculates total Cartesian coordinate gradient. -c The subroutine chainbuild_cart and energy MUST be called beforehand. -c -c do i=1,nres -c write (iout,*) "przed sum_grad", gloc_sc(1,i,icg),gloc(i,icg) -c enddo - -#ifdef TIMING - time00=MPI_Wtime() -#endif - icg=1 - call sum_gradient -#ifdef TIMING -#endif -c do i=1,nres -c write (iout,*) "checkgrad", gloc_sc(1,i,icg),gloc(i,icg) -c enddo -cd write (iout,*) "After sum_gradient" -cd do i=1,nres-1 -cd write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3) -cd write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3) -cd enddo -c If performing constraint dynamics, add the gradients of the constraint energy - if(usampl.and.totT.gt.eq_time) then - do i=1,nct - do j=1,3 - gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i) - gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i) - enddo - enddo - do i=1,nres-3 - gloc(i,icg)=gloc(i,icg)+dugamma(i) - enddo - do i=1,nres-2 - gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i) - enddo - endif -#ifdef TIMING - time01=MPI_Wtime() -#endif - call intcartderiv -#ifdef TIMING - time_intcartderiv=time_intcartderiv+MPI_Wtime()-time01 -#endif -cd call checkintcartgrad -cd write(iout,*) 'calling int_to_cart' -cd write (iout,*) "gcart, gxcart, gloc before int_to_cart" - do i=1,nct - do j=1,3 - gcart(j,i)=gradc(j,i,icg) - gxcart(j,i)=gradx(j,i,icg) - enddo -cd write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gcart(j,i),j=1,3), -cd & (gxcart(j,i),j=1,3),gloc(i,icg) - enddo -#ifdef TIMING - time01=MPI_Wtime() -#endif - call int_to_cart -#ifdef TIMING - time_inttocart=time_inttocart+MPI_Wtime()-time01 -#endif -cd write (iout,*) "gcart and gxcart after int_to_cart" -cd do i=0,nres-1 -cd write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3), -cd & (gxcart(j,i),j=1,3) -cd enddo -#ifdef TIMING - time_cartgrad=time_cartgrad+MPI_Wtime()-time00 -#endif - return - end -C------------------------------------------------------------------------- - subroutine zerograd - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.DERIV' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.SCCOR' -C -C Initialize Cartesian-coordinate gradient -C - do i=1,nres - do j=1,3 - gvdwx(j,i)=0.0D0 - gvdwxT(j,i)=0.0D0 - gradx_scp(j,i)=0.0D0 - gvdwc(j,i)=0.0D0 - gvdwcT(j,i)=0.0D0 - gvdwc_scp(j,i)=0.0D0 - gvdwc_scpp(j,i)=0.0d0 - gelc (j,i)=0.0D0 - gelc_long(j,i)=0.0D0 - gradb(j,i)=0.0d0 - gradbx(j,i)=0.0d0 - gvdwpp(j,i)=0.0d0 - gel_loc(j,i)=0.0d0 - gel_loc_long(j,i)=0.0d0 - ghpbc(j,i)=0.0D0 - ghpbx(j,i)=0.0D0 - gcorr3_turn(j,i)=0.0d0 - gcorr4_turn(j,i)=0.0d0 - gradcorr(j,i)=0.0d0 - gradcorr_long(j,i)=0.0d0 - gradcorr5_long(j,i)=0.0d0 - gradcorr6_long(j,i)=0.0d0 - gcorr6_turn_long(j,i)=0.0d0 - gradcorr5(j,i)=0.0d0 - gradcorr6(j,i)=0.0d0 - gcorr6_turn(j,i)=0.0d0 - gsccorc(j,i)=0.0d0 - gsccorx(j,i)=0.0d0 - gradc(j,i,icg)=0.0d0 - gradx(j,i,icg)=0.0d0 - gscloc(j,i)=0.0d0 - gsclocx(j,i)=0.0d0 - do intertyp=1,3 - gloc_sc(intertyp,i,icg)=0.0d0 - enddo - enddo - enddo -C -C Initialize the gradient of local energy terms. -C - do i=1,4*nres - gloc(i,icg)=0.0D0 - enddo - do i=1,nres - gel_loc_loc(i)=0.0d0 - gcorr_loc(i)=0.0d0 - g_corr5_loc(i)=0.0d0 - g_corr6_loc(i)=0.0d0 - gel_loc_turn3(i)=0.0d0 - gel_loc_turn4(i)=0.0d0 - gel_loc_turn6(i)=0.0d0 - gsccor_loc(i)=0.0d0 - enddo -c initialize gcart and gxcart - do i=0,nres - do j=1,3 - gcart(j,i)=0.0d0 - gxcart(j,i)=0.0d0 - enddo - enddo - return - end -c------------------------------------------------------------------------- - double precision function fdum() - fdum=0.0D0 - return - end diff --git a/source/unres/src_MD-restraints-PM/initialize_p.F b/source/unres/src_MD-restraints-PM/initialize_p.F deleted file mode 100644 index 565ccaf..0000000 --- a/source/unres/src_MD-restraints-PM/initialize_p.F +++ /dev/null @@ -1,1394 +0,0 @@ - block data - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.MD' - data MovTypID - & /'pool','chain regrow','multi-bond','phi','theta','side chain', - & 'total'/ -c Conversion from poises to molecular unit and the gas constant - data cPoise /2.9361d0/, Rb /0.001986d0/ - end -c-------------------------------------------------------------------------- - subroutine initialize -C -C Define constants and zero out tables. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif -#ifndef ISNAN - external proc_proc -#ifdef WINPGI -cMS$ATTRIBUTES C :: proc_proc -#endif -#endif - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.TORSION' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.MCM' - include 'COMMON.MINIM' - include 'COMMON.DERIV' - include 'COMMON.SPLITELE' -c Common blocks from the diagonalization routines - COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400) - COMMON /MACHSW/ KDIAG,ICORFL,IXDR - logical mask_r -c real*8 text1 /'initial_i'/ - - mask_r=.false. -#ifndef ISNAN -c NaNQ initialization - i=-1 - arg=100.0d0 - rr=dacos(arg) -#ifdef WINPGI - idumm=proc_proc(rr,i) -#else - call proc_proc(rr,i) -#endif -#endif - - kdiag=0 - icorfl=0 - iw=2 -C -C The following is just to define auxiliary variables used in angle conversion -C - pi=4.0D0*datan(1.0D0) - dwapi=2.0D0*pi - dwapi3=dwapi/3.0D0 - pipol=0.5D0*pi - deg2rad=pi/180.0D0 - rad2deg=1.0D0/deg2rad - angmin=10.0D0*deg2rad -C -C Define I/O units. -C - inp= 1 - iout= 2 - ipdbin= 3 - ipdb= 7 - icart = 30 - imol2= 4 - igeom= 8 - intin= 9 - ithep= 11 - ithep_pdb=51 - irotam=12 - irotam_pdb=52 - itorp= 13 - itordp= 23 - ielep= 14 - isidep=15 - iscpp=25 - icbase=16 - ifourier=20 - istat= 17 - irest1=55 - irest2=56 - iifrag=57 - ientin=18 - ientout=19 - ibond = 28 - isccor = 29 -crc for write_rmsbank1 - izs1=21 -cdr include secondary structure prediction bias - isecpred=27 -C -C CSA I/O units (separated from others especially for Jooyoung) -C - icsa_rbank=30 - icsa_seed=31 - icsa_history=32 - icsa_bank=33 - icsa_bank1=34 - icsa_alpha=35 - icsa_alpha1=36 - icsa_bankt=37 - icsa_int=39 - icsa_bank_reminimized=38 - icsa_native_int=41 - icsa_in=40 -crc for ifc error 118 - icsa_pdb=42 -C -C Set default weights of the energy terms. -C - wlong=1.0D0 - welec=1.0D0 - wtor =1.0D0 - wang =1.0D0 - wscloc=1.0D0 - wstrain=1.0D0 -C -C Zero out tables. -C - print '(a,$)','Inside initialize' -c call memmon_print_usage() - do i=1,maxres2 - do j=1,3 - c(j,i)=0.0D0 - dc(j,i)=0.0D0 - enddo - enddo - do i=1,maxres - do j=1,3 - xloc(j,i)=0.0D0 - enddo - enddo - do i=1,ntyp - do j=1,ntyp - aa(i,j)=0.0D0 - bb(i,j)=0.0D0 - augm(i,j)=0.0D0 - sigma(i,j)=0.0D0 - r0(i,j)=0.0D0 - chi(i,j)=0.0D0 - enddo - do j=1,2 - bad(i,j)=0.0D0 - enddo - chip(i)=0.0D0 - alp(i)=0.0D0 - sigma0(i)=0.0D0 - sigii(i)=0.0D0 - rr0(i)=0.0D0 - a0thet(i)=0.0D0 - do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 - enddo - do j=0,3 - polthet(j,i)=0.0D0 - enddo - do j=1,3 - gthet(j,i)=0.0D0 - enddo - theta0(i)=0.0D0 - sig0(i)=0.0D0 - sigc0(i)=0.0D0 - do j=1,maxlob - bsc(j,i)=0.0D0 - do k=1,3 - censc(k,j,i)=0.0D0 - enddo - do k=1,3 - do l=1,3 - gaussc(l,k,j,i)=0.0D0 - enddo - enddo - nlob(i)=0 - enddo - enddo - nlob(ntyp1)=0 - dsc(ntyp1)=0.0D0 - do i=1,maxtor - itortyp(i)=0 - do j=1,maxtor - do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 - enddo - enddo - enddo - do i=1,maxres - itype(i)=0 - itel(i)=0 - enddo -C Initialize the bridge arrays - ns=0 - nss=0 - nhpb=0 - do i=1,maxss - iss(i)=0 - enddo - do i=1,maxdim - dhpb(i)=0.0D0 - enddo - do i=1,maxres - ihpb(i)=0 - jhpb(i)=0 - enddo -C -C Initialize timing. -C - call set_timers -C -C Initialize variables used in minimization. -C -c maxfun=5000 -c maxit=2000 - maxfun=500 - maxit=200 - tolf=1.0D-2 - rtolf=5.0D-4 -C -C Initialize the variables responsible for the mode of gradient storage. -C - nfl=0 - icg=1 -C -C Initialize constants used to split the energy into long- and short-range -C components -C - r_cut=2.0d0 - rlamb=0.3d0 -#ifndef SPLITELE - nprint_ene=nprint_ene-1 -#endif - return - end -c------------------------------------------------------------------------- - block data nazwy - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.NAMES' - include 'COMMON.FFIELD' - data restyp / - &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', - &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ - data onelet / - &'C','M','F','I','L','V','W','Y','A','G','T', - &'S','Q','N','E','D','H','R','K','P','X'/ - data potname /'LJ','LJK','BP','GB','GBV'/ - data ename / - & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ", - & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ", - & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ", - & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," "/ - data wname / - & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC", - & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD", - & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR", - & " "," "/ - data nprint_ene /20/ - data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16, - & 21,0,0,0/ - end -c--------------------------------------------------------------------------- - subroutine init_int_table - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer blocklengths(15),displs(15) -#endif - include 'COMMON.CONTROL' - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.SBRIDGE' - include 'COMMON.TORCNSTR' - include 'COMMON.IOUNITS' - include 'COMMON.DERIV' - include 'COMMON.CONTACTS' - common /przechowalnia/ iturn3_start_all(0:max_fg_procs), - & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs), - & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs), - &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1), - & ielend_all(maxres,0:max_fg_procs-1), - & ntask_cont_from_all(0:max_fg_procs-1), - & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1), - & ntask_cont_to_all(0:max_fg_procs-1), - & itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1) - integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP - logical scheck,lprint,flag -#ifdef MPI - integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs), - & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs) -C... Determine the numbers of start and end SC-SC interaction -C... to deal with by current processor. - do i=0,nfgtasks-1 - itask_cont_from(i)=fg_rank - itask_cont_to(i)=fg_rank - enddo - lprint=.false. - if (lprint) - &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct - n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss - call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde) - if (lprint) - & write (iout,*) 'Processor',fg_rank,' CG group',kolor, - & ' absolute rank',MyRank, - & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds, - & ' my_sc_inde',my_sc_inde - ind_sctint=0 - iatsc_s=0 - iatsc_e=0 -#endif -c lprint=.false. - do i=1,maxres - nint_gr(i)=0 - nscp_gr(i)=0 - do j=1,maxint_gr - istart(i,1)=0 - iend(i,1)=0 - ielstart(i)=0 - ielend(i)=0 - iscpstart(i,1)=0 - iscpend(i,1)=0 - enddo - enddo - ind_scint=0 - ind_scint_old=0 -cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb', -cd & (ihpb(i),jhpb(i),i=1,nss) - do i=nnt,nct-1 - scheck=.false. - if (dyn_ss) goto 10 - do ii=1,nss - if (ihpb(ii).eq.i+nres) then - scheck=.true. - jj=jhpb(ii)-nres - goto 10 - endif - enddo - 10 continue -cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj - if (scheck) then - if (jj.eq.i+1) then -#ifdef MPI -c write (iout,*) 'jj=i+1' - call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, - & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12) -#else - nint_gr(i)=1 - istart(i,1)=i+2 - iend(i,1)=nct -#endif - else if (jj.eq.nct) then -#ifdef MPI -c write (iout,*) 'jj=nct' - call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, - & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12) -#else - nint_gr(i)=1 - istart(i,1)=i+1 - iend(i,1)=nct-1 -#endif - else -#ifdef MPI - call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, - & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12) - ii=nint_gr(i)+1 - call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, - & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12) -#else - nint_gr(i)=2 - istart(i,1)=i+1 - iend(i,1)=jj-1 - istart(i,2)=jj+1 - iend(i,2)=nct -#endif - endif - else -#ifdef MPI - call int_partition(ind_scint,my_sc_inds,my_sc_inde,i, - & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12) -#else - nint_gr(i)=1 - istart(i,1)=i+1 - iend(i,1)=nct - ind_scint=ind_scint+nct-i -#endif - endif -#ifdef MPI - ind_scint_old=ind_scint -#endif - enddo - 12 continue -#ifndef MPI - iatsc_s=nnt - iatsc_e=nct-1 -#endif -#ifdef MPI - if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor, - & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e -#endif - if (lprint) then - write (iout,'(a)') 'Interaction array:' - do i=iatsc_s,iatsc_e - write (iout,'(i3,2(2x,2i3))') - & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i)) - enddo - endif - ispp=4 -#ifdef MPI -C Now partition the electrostatic-interaction array - npept=nct-nnt - nele_int_tot=(npept-ispp)*(npept-ispp+1)/2 - call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde) - if (lprint) - & write (*,*) 'Processor',fg_rank,' CG group',kolor, - & ' absolute rank',MyRank, - & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds, - & ' my_ele_inde',my_ele_inde - iatel_s=0 - iatel_e=0 - ind_eleint=0 - ind_eleint_old=0 - do i=nnt,nct-3 - ijunk=0 - call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i, - & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13) - enddo ! i - 13 continue - if (iatel_s.eq.0) iatel_s=1 - nele_int_tot_vdw=(npept-2)*(npept-2+1)/2 -c write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw - call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw) -c write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw, -c & " my_ele_inde_vdw",my_ele_inde_vdw - ind_eleint_vdw=0 - ind_eleint_vdw_old=0 - iatel_s_vdw=0 - iatel_e_vdw=0 - do i=nnt,nct-3 - ijunk=0 - call int_partition(ind_eleint_vdw,my_ele_inds_vdw, - & my_ele_inde_vdw,i, - & iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i), - & ielend_vdw(i),*15) -c write (iout,*) i," ielstart_vdw",ielstart_vdw(i), -c & " ielend_vdw",ielend_vdw(i) - enddo ! i - if (iatel_s_vdw.eq.0) iatel_s_vdw=1 - 15 continue -#else - iatel_s=nnt - iatel_e=nct-5 - do i=iatel_s,iatel_e - ielstart(i)=i+4 - ielend(i)=nct-1 - enddo - iatel_s_vdw=nnt - iatel_e_vdw=nct-3 - do i=iatel_s_vdw,iatel_e_vdw - ielstart_vdw(i)=i+2 - ielend_vdw(i)=nct-1 - enddo -#endif - if (lprint) then - write (*,'(a)') 'Processor',fg_rank,' CG group',kolor, - & ' absolute rank',MyRank - write (iout,*) 'Electrostatic interaction array:' - do i=iatel_s,iatel_e - write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i) - enddo - endif ! lprint -c iscp=3 - iscp=2 -C Partition the SC-p interaction array -#ifdef MPI - nscp_int_tot=(npept-iscp+1)*(npept-iscp+1) - call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde) - if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor, - & ' absolute rank',myrank, - & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds, - & ' my_scp_inde',my_scp_inde - iatscp_s=0 - iatscp_e=0 - ind_scpint=0 - ind_scpint_old=0 - do i=nnt,nct-1 - if (i.lt.nnt+iscp) then -cd write (iout,*) 'i.le.nnt+iscp' - call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, - & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1), - & iscpend(i,1),*14) - else if (i.gt.nct-iscp) then -cd write (iout,*) 'i.gt.nct-iscp' - call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, - & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1), - & iscpend(i,1),*14) - else - call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, - & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1), - & iscpend(i,1),*14) - ii=nscp_gr(i)+1 - call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i, - & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii), - & iscpend(i,ii),*14) - endif - enddo ! i - 14 continue -#else - iatscp_s=nnt - iatscp_e=nct-1 - do i=nnt,nct-1 - if (i.lt.nnt+iscp) then - nscp_gr(i)=1 - iscpstart(i,1)=i+iscp - iscpend(i,1)=nct - elseif (i.gt.nct-iscp) then - nscp_gr(i)=1 - iscpstart(i,1)=nnt - iscpend(i,1)=i-iscp - else - nscp_gr(i)=2 - iscpstart(i,1)=nnt - iscpend(i,1)=i-iscp - iscpstart(i,2)=i+iscp - iscpend(i,2)=nct - endif - enddo ! i -#endif - if (lprint) then - write (iout,'(a)') 'SC-p interaction array:' - do i=iatscp_s,iatscp_e - write (iout,'(i3,2(2x,2i3))') - & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) - enddo - endif ! lprint -C Partition local interactions -#ifdef MPI - call int_bounds(nres-2,loc_start,loc_end) - loc_start=loc_start+1 - loc_end=loc_end+1 - call int_bounds(nres-2,ithet_start,ithet_end) - ithet_start=ithet_start+2 - ithet_end=ithet_end+2 - call int_bounds(nct-nnt-2,iturn3_start,iturn3_end) - iturn3_start=iturn3_start+nnt - iphi_start=iturn3_start+2 - iturn3_end=iturn3_end+nnt - iphi_end=iturn3_end+2 - iturn3_start=iturn3_start-1 - iturn3_end=iturn3_end-1 - call int_bounds(nres-3,itau_start,itau_end) - itau_start=itau_start+3 - itau_end=itau_end+3 - call int_bounds(nres-3,iphi1_start,iphi1_end) - iphi1_start=iphi1_start+3 - iphi1_end=iphi1_end+3 - call int_bounds(nct-nnt-3,iturn4_start,iturn4_end) - iturn4_start=iturn4_start+nnt - iphid_start=iturn4_start+2 - iturn4_end=iturn4_end+nnt - iphid_end=iturn4_end+2 - iturn4_start=iturn4_start-1 - iturn4_end=iturn4_end-1 - call int_bounds(nres-2,ibond_start,ibond_end) - ibond_start=ibond_start+1 - ibond_end=ibond_end+1 - call int_bounds(nct-nnt,ibondp_start,ibondp_end) - ibondp_start=ibondp_start+nnt - ibondp_end=ibondp_end+nnt - call int_bounds1(nres-1,ivec_start,ivec_end) - print *,"Processor",myrank,fg_rank,fg_rank1, - & " ivec_start",ivec_start," ivec_end",ivec_end - iset_start=loc_start+2 - iset_end=loc_end+2 - if (ndih_constr.eq.0) then - idihconstr_start=1 - idihconstr_end=0 - else - call int_bounds(ndih_constr,idihconstr_start,idihconstr_end) - endif - nsumgrad=(nres-nnt)*(nres-nnt+1)/2 - nlen=nres-nnt+1 - call int_bounds(nsumgrad,ngrad_start,ngrad_end) - igrad_start=((2*nlen+1) - & -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2 - jgrad_start(igrad_start)= - & ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2 - & +igrad_start - jgrad_end(igrad_start)=nres - igrad_end=((2*nlen+1) - & -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2 - if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1 - jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2 - & +igrad_end - do i=igrad_start+1,igrad_end-1 - jgrad_start(i)=i+1 - jgrad_end(i)=nres - enddo - if (lprint) then - write (*,*) 'Processor:',fg_rank,' CG group',kolor, - & ' absolute rank',myrank, - & ' loc_start',loc_start,' loc_end',loc_end, - & ' ithet_start',ithet_start,' ithet_end',ithet_end, - & ' iphi_start',iphi_start,' iphi_end',iphi_end, - & ' iphid_start',iphid_start,' iphid_end',iphid_end, - & ' ibond_start',ibond_start,' ibond_end',ibond_end, - & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end, - & ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end, - & ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end, - & ' ivec_start',ivec_start,' ivec_end',ivec_end, - & ' iset_start',iset_start,' iset_end',iset_end, - & ' idihconstr_start',idihconstr_start,' idihconstr_end', - & idihconstr_end - write (*,*) 'Processor:',fg_rank,myrank,' igrad_start', - & igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start, - & ' ngrad_end',ngrad_end - do i=igrad_start,igrad_end - write(*,*) 'Processor:',fg_rank,myrank,i, - & jgrad_start(i),jgrad_end(i) - enddo - endif - if (nfgtasks.gt.1) then - call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1, - & MPI_INTEGER,FG_COMM1,IERROR) - iaux=ivec_end-ivec_start+1 - call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1, - & MPI_INTEGER,FG_COMM1,IERROR) - call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - iaux=iset_end-iset_start+1 - call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - iaux=ibond_end-ibond_start+1 - call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - iaux=ithet_end-ithet_start+1 - call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - iaux=iphi_end-iphi_start+1 - call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - iaux=iphi1_end-iphi1_start+1 - call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - do i=0,maxprocs-1 - do j=1,maxres - ielstart_all(j,i)=0 - ielend_all(j,i)=0 - enddo - enddo - call MPI_Allgather(iturn3_start,1,MPI_INTEGER, - & iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iturn4_start,1,MPI_INTEGER, - & iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iturn3_end,1,MPI_INTEGER, - & iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iturn4_end,1,MPI_INTEGER, - & iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iatel_s,1,MPI_INTEGER, - & iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(iatel_e,1,MPI_INTEGER, - & iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(ielstart(1),maxres,MPI_INTEGER, - & ielstart_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(ielend(1),maxres,MPI_INTEGER, - & ielend_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR) - if (lprint) then - write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks) - write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks) - write (iout,*) "iturn3_start_all", - & (iturn3_start_all(i),i=0,nfgtasks-1) - write (iout,*) "iturn3_end_all", - & (iturn3_end_all(i),i=0,nfgtasks-1) - write (iout,*) "iturn4_start_all", - & (iturn4_start_all(i),i=0,nfgtasks-1) - write (iout,*) "iturn4_end_all", - & (iturn4_end_all(i),i=0,nfgtasks-1) - write (iout,*) "The ielstart_all array" - do i=nnt,nct - write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1) - enddo - write (iout,*) "The ielend_all array" - do i=nnt,nct - write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1) - enddo - call flush(iout) - endif - ntask_cont_from=0 - ntask_cont_to=0 - itask_cont_from(0)=fg_rank - itask_cont_to(0)=fg_rank - flag=.false. - do ii=iturn3_start,iturn3_end - call add_int(ii,ii+2,iturn3_sent(1,ii), - & ntask_cont_to,itask_cont_to,flag) - enddo - do ii=iturn4_start,iturn4_end - call add_int(ii,ii+3,iturn4_sent(1,ii), - & ntask_cont_to,itask_cont_to,flag) - enddo - do ii=iturn3_start,iturn3_end - call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from) - enddo - do ii=iturn4_start,iturn4_end - call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from) - enddo - if (lprint) then - write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from, - & " ntask_cont_to",ntask_cont_to - write (iout,*) "itask_cont_from", - & (itask_cont_from(i),i=1,ntask_cont_from) - write (iout,*) "itask_cont_to", - & (itask_cont_to(i),i=1,ntask_cont_to) - call flush(iout) - endif -c write (iout,*) "Loop forward" -c call flush(iout) - do i=iatel_s,iatel_e -c write (iout,*) "from loop i=",i -c call flush(iout) - do j=ielstart(i),ielend(i) - call add_int_from(i,j,ntask_cont_from,itask_cont_from) - enddo - enddo -c write (iout,*) "Loop backward iatel_e-1",iatel_e-1, -c & " iatel_e",iatel_e -c call flush(iout) - nat_sent=0 - do i=iatel_s,iatel_e -c write (iout,*) "i",i," ielstart",ielstart(i), -c & " ielend",ielend(i) -c call flush(iout) - flag=.false. - do j=ielstart(i),ielend(i) - call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to, - & itask_cont_to,flag) - enddo - if (flag) then - nat_sent=nat_sent+1 - iat_sent(nat_sent)=i - endif - enddo - if (lprint) then - write (iout,*)"After longrange ntask_cont_from",ntask_cont_from, - & " ntask_cont_to",ntask_cont_to - write (iout,*) "itask_cont_from", - & (itask_cont_from(i),i=1,ntask_cont_from) - write (iout,*) "itask_cont_to", - & (itask_cont_to(i),i=1,ntask_cont_to) - call flush(iout) - write (iout,*) "iint_sent" - do i=1,nat_sent - ii=iat_sent(i) - write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4), - & j=ielstart(ii),ielend(ii)) - enddo - write (iout,*) "iturn3_sent iturn3_start",iturn3_start, - & " iturn3_end",iturn3_end - write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4), - & i=iturn3_start,iturn3_end) - write (iout,*) "iturn4_sent iturn4_start",iturn4_start, - & " iturn4_end",iturn4_end - write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4), - & i=iturn4_start,iturn4_end) - call flush(iout) - endif - call MPI_Gather(ntask_cont_from,1,MPI_INTEGER, - & ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR) -c write (iout,*) "Gather ntask_cont_from ended" -c call flush(iout) - call MPI_Gather(itask_cont_from(0),max_fg_procs,MPI_INTEGER, - & itask_cont_from_all(0,0),max_fg_procs,MPI_INTEGER,king, - & FG_COMM,IERR) -c write (iout,*) "Gather itask_cont_from ended" -c call flush(iout) - call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all, - & 1,MPI_INTEGER,king,FG_COMM,IERR) -c write (iout,*) "Gather ntask_cont_to ended" -c call flush(iout) - call MPI_Gather(itask_cont_to,max_fg_procs,MPI_INTEGER, - & itask_cont_to_all,max_fg_procs,MPI_INTEGER,king,FG_COMM,IERR) -c write (iout,*) "Gather itask_cont_to ended" -c call flush(iout) - if (fg_rank.eq.king) then - write (iout,*)"Contact receive task map (proc, #tasks, tasks)" - do i=0,nfgtasks-1 - write (iout,'(20i4)') i,ntask_cont_from_all(i), - & (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i)) - enddo - write (iout,*) - call flush(iout) - write (iout,*) "Contact send task map (proc, #tasks, tasks)" - do i=0,nfgtasks-1 - write (iout,'(20i4)') i,ntask_cont_to_all(i), - & (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i)) - enddo - write (iout,*) - call flush(iout) -C Check if every send will have a matching receive - ncheck_to=0 - ncheck_from=0 - do i=0,nfgtasks-1 - ncheck_to=ncheck_to+ntask_cont_to_all(i) - ncheck_from=ncheck_from+ntask_cont_from_all(i) - enddo - write (iout,*) "Control sums",ncheck_from,ncheck_to - if (ncheck_from.ne.ncheck_to) then - write (iout,*) "Error: #receive differs from #send." - write (iout,*) "Terminating program...!" - call flush(iout) - flag=.false. - else - flag=.true. - do i=0,nfgtasks-1 - do j=1,ntask_cont_to_all(i) - ii=itask_cont_to_all(j,i) - do k=1,ntask_cont_from_all(ii) - if (itask_cont_from_all(k,ii).eq.i) then - if(lprint)write(iout,*)"Matching send/receive",i,ii - exit - endif - enddo - if (k.eq.ntask_cont_from_all(ii)+1) then - flag=.false. - write (iout,*) "Error: send by",j," to",ii, - & " would have no matching receive" - endif - enddo - enddo - endif - if (.not.flag) then - write (iout,*) "Unmatched sends; terminating program" - call flush(iout) - endif - endif - call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR) -c write (iout,*) "flag broadcast ended flag=",flag -c call flush(iout) - if (.not.flag) then - call MPI_Finalize(IERROR) - stop "Error in INIT_INT_TABLE: unmatched send/receive." - endif - call MPI_Comm_group(FG_COMM,fg_group,IERR) -c write (iout,*) "MPI_Comm_group ended" -c call flush(iout) - call MPI_Group_incl(fg_group,ntask_cont_from+1, - & itask_cont_from(0),CONT_FROM_GROUP,IERR) - call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0), - & CONT_TO_GROUP,IERR) - do i=1,nat_sent - ii=iat_sent(i) - iaux=4*(ielend(ii)-ielstart(ii)+1) - call MPI_Group_translate_ranks(fg_group,iaux, - & iint_sent(1,ielstart(ii),i),CONT_TO_GROUP, - & iint_sent_local(1,ielstart(ii),i),IERR ) -c write (iout,*) "Ranks translated i=",i -c call flush(iout) - enddo - iaux=4*(iturn3_end-iturn3_start+1) - call MPI_Group_translate_ranks(fg_group,iaux, - & iturn3_sent(1,iturn3_start),CONT_TO_GROUP, - & iturn3_sent_local(1,iturn3_start),IERR) - iaux=4*(iturn4_end-iturn4_start+1) - call MPI_Group_translate_ranks(fg_group,iaux, - & iturn4_sent(1,iturn4_start),CONT_TO_GROUP, - & iturn4_sent_local(1,iturn4_start),IERR) - if (lprint) then - write (iout,*) "iint_sent_local" - do i=1,nat_sent - ii=iat_sent(i) - write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4), - & j=ielstart(ii),ielend(ii)) - call flush(iout) - enddo - write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start, - & " iturn3_end",iturn3_end - write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4), - & i=iturn3_start,iturn3_end) - write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start, - & " iturn4_end",iturn4_end - write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4), - & i=iturn4_start,iturn4_end) - call flush(iout) - endif - call MPI_Group_free(fg_group,ierr) - call MPI_Group_free(cont_from_group,ierr) - call MPI_Group_free(cont_to_group,ierr) - call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR) - call MPI_Type_commit(MPI_UYZ,IERROR) - call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD, - & IERROR) - call MPI_Type_commit(MPI_UYZGRAD,IERROR) - call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR) - call MPI_Type_commit(MPI_MU,IERROR) - call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR) - call MPI_Type_commit(MPI_MAT1,IERROR) - call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR) - call MPI_Type_commit(MPI_MAT2,IERROR) - call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR) - call MPI_Type_commit(MPI_THET,IERROR) - call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR) - call MPI_Type_commit(MPI_GAM,IERROR) -#ifndef MATGATHER -c 9/22/08 Derived types to send matrices which appear in correlation terms - do i=0,nfgtasks-1 - if (ivec_count(i).eq.ivec_count(0)) then - lentyp(i)=0 - else - lentyp(i)=1 - endif - enddo - do ind_typ=lentyp(0),lentyp(nfgtasks-1) - if (ind_typ.eq.0) then - ichunk=ivec_count(0) - else - ichunk=ivec_count(1) - endif -c do i=1,4 -c blocklengths(i)=4 -c enddo -c displs(1)=0 -c do i=2,4 -c displs(i)=displs(i-1)+blocklengths(i-1)*maxres -c enddo -c do i=1,4 -c blocklengths(i)=blocklengths(i)*ichunk -c enddo -c write (iout,*) "blocklengths and displs" -c do i=1,4 -c write (iout,*) i,blocklengths(i),displs(i) -c enddo -c call flush(iout) -c call MPI_Type_indexed(4,blocklengths(1),displs(1), -c & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR) -c call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR) -c write (iout,*) "MPI_ROTAT1",MPI_ROTAT1 -c do i=1,4 -c blocklengths(i)=2 -c enddo -c displs(1)=0 -c do i=2,4 -c displs(i)=displs(i-1)+blocklengths(i-1)*maxres -c enddo -c do i=1,4 -c blocklengths(i)=blocklengths(i)*ichunk -c enddo -c write (iout,*) "blocklengths and displs" -c do i=1,4 -c write (iout,*) i,blocklengths(i),displs(i) -c enddo -c call flush(iout) -c call MPI_Type_indexed(4,blocklengths(1),displs(1), -c & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR) -c call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR) -c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2 - do i=1,8 - blocklengths(i)=2 - enddo - displs(1)=0 - do i=2,8 - displs(i)=displs(i-1)+blocklengths(i-1)*maxres - enddo - do i=1,15 - blocklengths(i)=blocklengths(i)*ichunk - enddo - call MPI_Type_indexed(8,blocklengths,displs, - & MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR) - call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR) - do i=1,8 - blocklengths(i)=4 - enddo - displs(1)=0 - do i=2,8 - displs(i)=displs(i-1)+blocklengths(i-1)*maxres - enddo - do i=1,15 - blocklengths(i)=blocklengths(i)*ichunk - enddo - call MPI_Type_indexed(8,blocklengths,displs, - & MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR) - call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR) - do i=1,6 - blocklengths(i)=4 - enddo - displs(1)=0 - do i=2,6 - displs(i)=displs(i-1)+blocklengths(i-1)*maxres - enddo - do i=1,6 - blocklengths(i)=blocklengths(i)*ichunk - enddo - call MPI_Type_indexed(6,blocklengths,displs, - & MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR) - call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR) - do i=1,2 - blocklengths(i)=8 - enddo - displs(1)=0 - do i=2,2 - displs(i)=displs(i-1)+blocklengths(i-1)*maxres - enddo - do i=1,2 - blocklengths(i)=blocklengths(i)*ichunk - enddo - call MPI_Type_indexed(2,blocklengths,displs, - & MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR) - call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR) - do i=1,4 - blocklengths(i)=1 - enddo - displs(1)=0 - do i=2,4 - displs(i)=displs(i-1)+blocklengths(i-1)*maxres - enddo - do i=1,4 - blocklengths(i)=blocklengths(i)*ichunk - enddo - call MPI_Type_indexed(4,blocklengths,displs, - & MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR) - call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR) - enddo -#endif - endif - iint_start=ivec_start+1 - iint_end=ivec_end+1 - do i=0,nfgtasks-1 - iint_count(i)=ivec_count(i) - iint_displ(i)=ivec_displ(i) - ivec_displ(i)=ivec_displ(i)-1 - iset_displ(i)=iset_displ(i)-1 - ithet_displ(i)=ithet_displ(i)-1 - iphi_displ(i)=iphi_displ(i)-1 - iphi1_displ(i)=iphi1_displ(i)-1 - ibond_displ(i)=ibond_displ(i)-1 - enddo - if (nfgtasks.gt.1 .and. fg_rank.eq.king - & .and. (me.eq.0 .or. out1file)) then - write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT" - do i=0,nfgtasks-1 - write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i), - & iset_count(i) - enddo - write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end, - & " iphi1_start",iphi1_start," iphi1_end",iphi1_end - write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL" - do i=0,nfgtasks-1 - write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i), - & iphi1_displ(i) - enddo - write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ', - & nele_int_tot,' electrostatic and ',nscp_int_tot, - & ' SC-p interactions','were distributed among',nfgtasks, - & ' fine-grain processors.' - endif -#else - loc_start=2 - loc_end=nres-1 - ithet_start=3 - ithet_end=nres - iturn3_start=nnt - iturn3_end=nct-3 - iturn4_start=nnt - iturn4_end=nct-4 - iphi_start=nnt+3 - iphi_end=nct - iphi1_start=4 - iphi1_end=nres - idihconstr_start=1 - idihconstr_end=ndih_constr - iphid_start=iphi_start - iphid_end=iphi_end-1 - itau_start=4 - itau_end=nres - ibond_start=2 - ibond_end=nres-1 - ibondp_start=nnt+1 - ibondp_end=nct - ivec_start=1 - ivec_end=nres-1 - iset_start=3 - iset_end=nres+1 - iint_start=2 - iint_end=nres-1 -#endif - return - end -#ifdef MPI -c--------------------------------------------------------------------------- - subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag) - implicit none - include "DIMENSIONS" - include "COMMON.INTERACT" - include "COMMON.SETUP" - include "COMMON.IOUNITS" - integer ii,jj,itask(4), - & ntask_cont_to,itask_cont_to(0:max_fg_procs-1) - logical flag - integer iturn3_start_all,iturn3_end_all,iturn4_start_all, - & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all - common /przechowalnia/ iturn3_start_all(0:max_fg_procs), - & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs), - & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs), - &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1), - & ielend_all(maxres,0:max_fg_procs-1) - integer iproc,isent,k,l -c Determines whether to send interaction ii,jj to other processors; a given -c interaction can be sent to at most 2 processors. -c Sets flag=.true. if interaction ii,jj needs to be sent to at least -c one processor, otherwise flag is unchanged from the input value. - isent=0 - itask(1)=fg_rank - itask(2)=fg_rank - itask(3)=fg_rank - itask(4)=fg_rank -c write (iout,*) "ii",ii," jj",jj -c Loop over processors to check if anybody could need interaction ii,jj - do iproc=0,fg_rank-1 -c Check if the interaction matches any turn3 at iproc - do k=iturn3_start_all(iproc),iturn3_end_all(iproc) - l=k+2 - if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 - & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) - & then -c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l -c call flush(iout) - flag=.true. - if (iproc.ne.itask(1).and.iproc.ne.itask(2) - & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then - isent=isent+1 - itask(isent)=iproc - call add_task(iproc,ntask_cont_to,itask_cont_to) - endif - endif - enddo -C Check if the interaction matches any turn4 at iproc - do k=iturn4_start_all(iproc),iturn4_end_all(iproc) - l=k+3 - if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1 - & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1) - & then -c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l -c call flush(iout) - flag=.true. - if (iproc.ne.itask(1).and.iproc.ne.itask(2) - & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then - isent=isent+1 - itask(isent)=iproc - call add_task(iproc,ntask_cont_to,itask_cont_to) - endif - endif - enddo - if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and. - & iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then - if (ielstart_all(ii-1,iproc).le.jj-1.and. - & ielend_all(ii-1,iproc).ge.jj-1) then - flag=.true. - if (iproc.ne.itask(1).and.iproc.ne.itask(2) - & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then - isent=isent+1 - itask(isent)=iproc - call add_task(iproc,ntask_cont_to,itask_cont_to) - endif - endif - if (ielstart_all(ii-1,iproc).le.jj+1.and. - & ielend_all(ii-1,iproc).ge.jj+1) then - flag=.true. - if (iproc.ne.itask(1).and.iproc.ne.itask(2) - & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then - isent=isent+1 - itask(isent)=iproc - call add_task(iproc,ntask_cont_to,itask_cont_to) - endif - endif - endif - enddo - return - end -c--------------------------------------------------------------------------- - subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from) - implicit none - include "DIMENSIONS" - include "COMMON.INTERACT" - include "COMMON.SETUP" - include "COMMON.IOUNITS" - integer ii,jj,itask(2),ntask_cont_from, - & itask_cont_from(0:max_fg_procs-1) - logical flag - integer iturn3_start_all,iturn3_end_all,iturn4_start_all, - & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all - common /przechowalnia/ iturn3_start_all(0:max_fg_procs), - & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs), - & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs), - &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1), - & ielend_all(maxres,0:max_fg_procs-1) - integer iproc,k,l - do iproc=fg_rank+1,nfgtasks-1 - do k=iturn3_start_all(iproc),iturn3_end_all(iproc) - l=k+2 - if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 - & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) - & then -c write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l - call add_task(iproc,ntask_cont_from,itask_cont_from) - endif - enddo - do k=iturn4_start_all(iproc),iturn4_end_all(iproc) - l=k+3 - if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1 - & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1) - & then -c write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l - call add_task(iproc,ntask_cont_from,itask_cont_from) - endif - enddo - if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then - if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc)) - & then - if (jj+1.ge.ielstart_all(ii+1,iproc).and. - & jj+1.le.ielend_all(ii+1,iproc)) then - call add_task(iproc,ntask_cont_from,itask_cont_from) - endif - if (jj-1.ge.ielstart_all(ii+1,iproc).and. - & jj-1.le.ielend_all(ii+1,iproc)) then - call add_task(iproc,ntask_cont_from,itask_cont_from) - endif - endif - if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc)) - & then - if (jj-1.ge.ielstart_all(ii-1,iproc).and. - & jj-1.le.ielend_all(ii-1,iproc)) then - call add_task(iproc,ntask_cont_from,itask_cont_from) - endif - if (jj+1.ge.ielstart_all(ii-1,iproc).and. - & jj+1.le.ielend_all(ii-1,iproc)) then - call add_task(iproc,ntask_cont_from,itask_cont_from) - endif - endif - endif - enddo - return - end -c--------------------------------------------------------------------------- - subroutine add_task(iproc,ntask_cont,itask_cont) - implicit none - include "DIMENSIONS" - integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1) - integer ii - do ii=1,ntask_cont - if (itask_cont(ii).eq.iproc) return - enddo - ntask_cont=ntask_cont+1 - itask_cont(ntask_cont)=iproc - return - end -c--------------------------------------------------------------------------- - subroutine int_bounds(total_ints,lower_bound,upper_bound) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - integer total_ints,lower_bound,upper_bound - integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs) - nint=total_ints/nfgtasks - do i=1,nfgtasks - int4proc(i-1)=nint - enddo - nexcess=total_ints-nint*nfgtasks - do i=1,nexcess - int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1 - enddo - lower_bound=0 - do i=0,fg_rank-1 - lower_bound=lower_bound+int4proc(i) - enddo - upper_bound=lower_bound+int4proc(fg_rank) - lower_bound=lower_bound+1 - return - end -c--------------------------------------------------------------------------- - subroutine int_bounds1(total_ints,lower_bound,upper_bound) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.SETUP' - integer total_ints,lower_bound,upper_bound - integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs) - nint=total_ints/nfgtasks1 - do i=1,nfgtasks1 - int4proc(i-1)=nint - enddo - nexcess=total_ints-nint*nfgtasks1 - do i=1,nexcess - int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1 - enddo - lower_bound=0 - do i=0,fg_rank1-1 - lower_bound=lower_bound+int4proc(i) - enddo - upper_bound=lower_bound+int4proc(fg_rank1) - lower_bound=lower_bound+1 - return - end -c--------------------------------------------------------------------------- - subroutine int_partition(int_index,lower_index,upper_index,atom, - & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - integer int_index,lower_index,upper_index,atom,at_start,at_end, - & first_atom,last_atom,int_gr,jat_start,jat_end - logical lprn - lprn=.false. - if (lprn) write (iout,*) 'int_index=',int_index - int_index_old=int_index - int_index=int_index+last_atom-first_atom+1 - if (lprn) - & write (iout,*) 'int_index=',int_index, - & ' int_index_old',int_index_old, - & ' lower_index=',lower_index, - & ' upper_index=',upper_index, - & ' atom=',atom,' first_atom=',first_atom, - & ' last_atom=',last_atom - if (int_index.ge.lower_index) then - int_gr=int_gr+1 - if (at_start.eq.0) then - at_start=atom - jat_start=first_atom-1+lower_index-int_index_old - else - jat_start=first_atom - endif - if (lprn) write (iout,*) 'jat_start',jat_start - if (int_index.ge.upper_index) then - at_end=atom - jat_end=first_atom-1+upper_index-int_index_old - return1 - else - jat_end=last_atom - endif - if (lprn) write (iout,*) 'jat_end',jat_end - endif - return - end -#endif -c------------------------------------------------------------------------------ - subroutine hpb_partition - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SBRIDGE' - include 'COMMON.IOUNITS' - include 'COMMON.SETUP' - include 'COMMON.CONTROL' -c write(2,*)"hpb_partition: nhpb=",nhpb -#ifdef MPI - call int_bounds(nhpb,link_start,link_end) - if (.not. out1file) - & write (iout,*) 'Processor',fg_rank,' CG group',kolor, - & ' absolute rank',MyRank, - & ' nhpb',nhpb,' link_start=',link_start, - & ' link_end',link_end -#else - link_start=1 - link_end=nhpb -#endif -c write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end - return - end diff --git a/source/unres/src_MD-restraints-PM/int_to_cart.f b/source/unres/src_MD-restraints-PM/int_to_cart.f deleted file mode 100644 index 73e8384..0000000 --- a/source/unres/src_MD-restraints-PM/int_to_cart.f +++ /dev/null @@ -1,278 +0,0 @@ - subroutine int_to_cart -c-------------------------------------------------------------- -c This subroutine converts the energy derivatives from internal -c coordinates to cartesian coordinates -c------------------------------------------------------------- - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.SCCOR' -c calculating dE/ddc1 - if (nres.lt.3) goto 18 -c do i=1,nres -c c do intertyp=1,3 -c write (iout,*) "przed tosyjnymi",i,intertyp,gcart(intertyp,i) -c &,gloc_sc(1,i,icg),gloc(i,icg) -c enddo -c enddo - do j=1,3 - gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4) - & +gloc(nres-2,icg)*dtheta(j,1,3) - if(itype(2).ne.10) then - gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+ - & gloc(ialph(2,1)+nside,icg)*domega(j,1,2) - endif - enddo -c Calculating the remainder of dE/ddc2 - do j=1,3 - gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+ - & gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4) - if(itype(2).ne.10) then - gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+ - & gloc(ialph(2,1)+nside,icg)*domega(j,2,2) - endif - if(itype(3).ne.10) then - gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+ - & gloc(ialph(3,1)+nside,icg)*domega(j,1,3) - endif - if(nres.gt.4) then - gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5) - endif - enddo -c If there are only five residues - if(nres.eq.5) then - do j=1,3 - gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)* - & dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)* - & dtheta(j,1,5) - if(itype(3).ne.10) then - gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)* - & dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3) - endif - if(itype(4).ne.10) then - gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)* - & dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4) - endif - enddo - endif -c If there are more than five residues - if(nres.gt.5) then - do i=3,nres-3 - do j=1,3 - gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1) - & +gloc(i-1,icg)*dphi(j,2,i+2)+ - & gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+ - & gloc(nres+i-3,icg)*dtheta(j,1,i+2) - if(itype(i).ne.10) then - gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+ - & gloc(ialph(i,1)+nside,icg)*domega(j,2,i) - endif - if(itype(i+1).ne.10) then - gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1) - & +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1) - endif - enddo - enddo - endif -c Setting dE/ddnres-2 - if(nres.gt.5) then - do j=1,3 - gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)* - & dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres) - & +gloc(2*nres-6,icg)* - & dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres) - if(itype(nres-2).ne.10) then - gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)* - & dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)* - & domega(j,2,nres-2) - endif - if(itype(nres-1).ne.10) then - gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)* - & dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* - & domega(j,1,nres-1) - endif - enddo - endif -c Settind dE/ddnres-1 - do j=1,3 - gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+ - & gloc(2*nres-5,icg)*dtheta(j,2,nres) - if(itype(nres-1).ne.10) then - gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)* - & dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* - & domega(j,2,nres-1) - endif - enddo -c The side-chain vector derivatives - do i=2,nres-1 - if(itype(i).ne.10) then - do j=1,3 - gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i) - & +gloc(ialph(i,1)+nside,icg)*domega(j,3,i) - enddo - endif - enddo -c---------------------------------------------------------------------- -C INTERTYP=1 SC...Ca...Ca...Ca -C INTERTYP=2 Ca...Ca...Ca...SC -C INTERTYP=3 SC...Ca...Ca...SC -c calculating dE/ddc1 - 18 continue -c do i=1,nres -c gloc(i,icg)=0.0D0 -c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg) -c enddo - if (nres.lt.2) return - if ((nres.lt.3).and.(itype(1).eq.10)) return - if ((itype(1).ne.10).and.(itype(1).ne.21)) then - do j=1,3 -cc Derviative was calculated for oposite vector of side chain therefore -c there is "-" sign before gloc_sc - gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)* - & dtauangle(j,1,1,3) - gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* - & dtauangle(j,1,2,3) - if ((itype(2).ne.10).and.(itype(2).ne.21)) then - gxcart(j,1)= gxcart(j,1) - & -gloc_sc(3,0,icg)*dtauangle(j,3,1,3) - gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)* - & dtauangle(j,3,2,3) - endif - enddo - endif - if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21)) - & then - do j=1,3 - gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4) - enddo - endif -c As potetnial DO NOT depend on omicron anlge their derivative is -c ommited -c & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3) - -c Calculating the remainder of dE/ddc2 - do j=1,3 - if((itype(2).ne.10).and.(itype(2).ne.21)) then - if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+ - & gloc_sc(3,0,icg)*dtauangle(j,3,3,3) - if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then - gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4) -cc the - above is due to different vector direction - gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4) - endif - if (nres.gt.3) then - gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4) -cc the - above is due to different vector direction - gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4) -c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart" -c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx" - endif - endif - if ((itype(1).ne.10).and.(itype(1).ne.21)) then - gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3) -c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3) - endif - if ((itype(3).ne.10).and.(nres.ge.3)) then - gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4) -c write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4) - endif - if ((itype(4).ne.10).and.(nres.ge.4)) then - gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5) -c write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5) - endif - -c write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2" - enddo -c If there are more than five residues - if(nres.ge.5) then - do i=3,nres-2 - do j=1,3 -c write(iout,*) "before", gcart(j,i) - if (itype(i).ne.10) then - gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg) - & *dtauangle(j,2,3,i+1) - & -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2) - gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg) - & *dtauangle(j,1,2,i+2) -c write(iout,*) "new",j,i, -c & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2) - - if (itype(i-1).ne.10) then - gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg) - &*dtauangle(j,3,3,i+1) - endif - if (itype(i+1).ne.10) then - gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) - &*dtauangle(j,3,1,i+2) - gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg) - &*dtauangle(j,3,2,i+2) - endif - endif - if (itype(i-1).ne.10) then - gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)* - & dtauangle(j,1,3,i+1) - endif - if (itype(i+1).ne.10) then - gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)* - & dtauangle(j,2,2,i+2) -c write(iout,*) "numer",i,gloc_sc(2,i-1,icg), -c & dtauangle(j,2,2,i+2) - endif - if (itype(i+2).ne.10) then - gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* - & dtauangle(j,2,1,i+3) - endif - enddo - enddo - endif -c Setting dE/ddnres-1 - if(nres.ge.4) then - do j=1,3 - if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then - gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg) - & *dtauangle(j,2,3,nres) -c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg), -c & dtauangle(j,2,3,nres), gxcart(j,nres-1) - if (itype(nres-2).ne.10) then - gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) - & *dtauangle(j,3,3,nres) - endif - if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then - gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg) - & *dtauangle(j,3,1,nres+1) - gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg) - & *dtauangle(j,3,2,nres+1) - endif - endif - if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then - gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)* - & dtauangle(j,1,3,nres) - endif - if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then - gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)* - & dtauangle(j,2,2,nres+1) -c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg), -c & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres) - endif - enddo - endif -c Settind dE/ddnres - if ((nres.ge.3).and.(itype(nres).ne.10))then - do j=1,3 - gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg) - & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg) - & *dtauangle(j,2,3,nres+1) - enddo - endif -c The side-chain vector derivatives - return - end - - diff --git a/source/unres/src_MD-restraints-PM/intcartderiv.F b/source/unres/src_MD-restraints-PM/intcartderiv.F deleted file mode 100644 index c220540..0000000 --- a/source/unres/src_MD-restraints-PM/intcartderiv.F +++ /dev/null @@ -1,725 +0,0 @@ - subroutine intcartderiv - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.LOCAL' - include 'COMMON.SCCOR' - double precision dcostheta(3,2,maxres), - & dcosphi(3,3,maxres),dsinphi(3,3,maxres), - & dcosalpha(3,3,maxres),dcosomega(3,3,maxres), - & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3), - & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3) - -#if defined(MPI) && defined(PARINTDER) - if (nfgtasks.gt.1 .and. me.eq.king) - & call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif - pi4 = 0.5d0*pipol - pi34 = 3*pi4 - -c write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end -c Derivatives of theta's -#if defined(MPI) && defined(PARINTDER) -c We need dtheta(:,:,i-1) to compute dphi(:,:,i) - do i=max0(ithet_start-1,3),ithet_end -#else - do i=3,nres -#endif - cost=dcos(theta(i)) - sint=sqrt(1-cost*cost) - do j=1,3 - dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/ - & vbld(i-1) - dtheta(j,1,i)=-1/sint*dcostheta(j,1,i) - dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/ - & vbld(i) - dtheta(j,2,i)=-1/sint*dcostheta(j,2,i) - enddo - enddo - -#if defined(MPI) && defined(PARINTDER) -c We need dtheta(:,:,i-1) to compute dphi(:,:,i) - do i=max0(ithet_start-1,3),ithet_end -#else - do i=3,nres -#endif - if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then - cost1=dcos(omicron(1,i)) - sint1=sqrt(1-cost1*cost1) - cost2=dcos(omicron(2,i)) - sint2=sqrt(1-cost2*cost2) - do j=1,3 -CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1) - dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+ - & cost1*dc_norm(j,i-2))/ - & vbld(i-1) - domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i) - dcosomicron(j,1,2,i)=-(dc_norm(j,i-2) - & +cost1*(dc_norm(j,i-1+nres)))/ - & vbld(i-1+nres) - domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i) -CC Calculate derivative over second omicron Sci-1,Cai-1 Cai -CC Looks messy but better than if in loop - dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres) - & +cost2*dc_norm(j,i-1))/ - & vbld(i) - domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i) - dcosomicron(j,2,2,i)=-(dc_norm(j,i-1) - & +cost2*(-dc_norm(j,i-1+nres)))/ - & vbld(i-1+nres) -c write(iout,*) "vbld", i,itype(i),vbld(i-1+nres) - domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i) - enddo - endif - enddo - - - -c Derivatives of phi: -c If phi is 0 or 180 degrees, then the formulas -c have to be derived by power series expansion of the -c conventional formulas around 0 and 180. -#ifdef PARINTDER - do i=iphi1_start,iphi1_end -#else - do i=4,nres -#endif -c the conventional case - sint=dsin(theta(i)) - sint1=dsin(theta(i-1)) - sing=dsin(phi(i)) - cost=dcos(theta(i)) - cost1=dcos(theta(i-1)) - cosg=dcos(phi(i)) - scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1)) - fac0=1.0d0/(sint1*sint) - fac1=cost*fac0 - fac2=cost1*fac0 - fac3=cosg*cost1/(sint1*sint1) - fac4=cosg*cost/(sint*sint) -c Obtaining the gamma derivatives from sine derivative - if (phi(i).gt.-pi4.and.phi(i).le.pi4.or. - & phi(i).gt.pi34.and.phi(i).le.pi.or. - & phi(i).gt.-pi.and.phi(i).le.-pi34) then - call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1) - call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2) - call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) - do j=1,3 - ctgt=cost/sint - ctgt1=cost1/sint1 - cosg_inv=1.0d0/cosg - dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1) - & -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2) - dphi(j,1,i)=cosg_inv*dsinphi(j,1,i) - dsinphi(j,2,i)= - & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i)) - & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1) - dphi(j,2,i)=cosg_inv*dsinphi(j,2,i) -c Bug fixed 3/24/05 (AL) - dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i) - & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i) -c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1) - dphi(j,3,i)=cosg_inv*dsinphi(j,3,i) - enddo -c Obtaining the gamma derivatives from cosine derivative - else - do j=1,3 - dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3* - & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp* - & dc_norm(j,i-3))/vbld(i-2) - dphi(j,1,i)=-1/sing*dcosphi(j,1,i) - dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2* - & dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4* - & dcostheta(j,1,i) - dphi(j,2,i)=-1/sing*dcosphi(j,2,i) - dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4* - & dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp* - & dc_norm(j,i-1))/vbld(i) - dphi(j,3,i)=-1/sing*dcosphi(j,3,i) - enddo - endif - enddo - -Calculate derivative of Tauangle -#ifdef PARINTDER - do i=itau_start,itau_end -#else - do i=3,nres -#endif - if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle -cc dtauangle(j,intertyp,dervityp,residue number) -cc INTERTYP=1 SC...Ca...Ca..Ca -c the conventional case - sint=dsin(theta(i)) - sint1=dsin(omicron(2,i-1)) - sing=dsin(tauangle(1,i)) - cost=dcos(theta(i)) - cost1=dcos(omicron(2,i-1)) - cosg=dcos(tauangle(1,i)) - do j=1,3 - dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres) -cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm" - enddo - scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1)) - fac0=1.0d0/(sint1*sint) - fac1=cost*fac0 - fac2=cost1*fac0 - fac3=cosg*cost1/(sint1*sint1) - fac4=cosg*cost/(sint*sint) -cc write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4 -c Obtaining the gamma derivatives from sine derivative - if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or. - & tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or. - & tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then - call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1) - call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2) - call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3) - do j=1,3 - ctgt=cost/sint - ctgt1=cost1/sint1 - cosg_inv=1.0d0/cosg - dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1) - &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres))) - & *vbld_inv(i-2+nres) - dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i) - dsintau(j,1,2,i)= - & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i)) - & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1) -c write(iout,*) "dsintau", dsintau(j,1,2,i) - dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i) -c Bug fixed 3/24/05 (AL) - dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i) - & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i) -c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1) - dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i) - enddo -c Obtaining the gamma derivatives from cosine derivative - else - do j=1,3 - dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3* - & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp* - & (dc_norm2(j,i-2+nres)))/vbld(i-2+nres) - dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i) - dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2* - & dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4* - & dcostheta(j,1,i) - dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i) - dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4* - & dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp* - & dc_norm(j,i-1))/vbld(i) - dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i) -c write (iout,*) "else",i - enddo - endif -c do k=1,3 -c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3) -c enddo - enddo -CC Second case Ca...Ca...Ca...SC -#ifdef PARINTDER - do i=itau_start,itau_end -#else - do i=4,nres -#endif - if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle -c the conventional case - sint=dsin(omicron(1,i)) - sint1=dsin(theta(i-1)) - sing=dsin(tauangle(2,i)) - cost=dcos(omicron(1,i)) - cost1=dcos(theta(i-1)) - cosg=dcos(tauangle(2,i)) -c do j=1,3 -c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres) -c enddo - scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres)) - fac0=1.0d0/(sint1*sint) - fac1=cost*fac0 - fac2=cost1*fac0 - fac3=cosg*cost1/(sint1*sint1) - fac4=cosg*cost/(sint*sint) -c Obtaining the gamma derivatives from sine derivative - if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or. - & tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or. - & tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then - call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1) - call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2) - call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) - do j=1,3 - ctgt=cost/sint - ctgt1=cost1/sint1 - cosg_inv=1.0d0/cosg - dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1) - & +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2) -c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1), -c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)" - dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i) - dsintau(j,2,2,i)= - & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i)) - & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1) -c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1), -c & sing*ctgt*domicron(j,1,2,i), -c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1) - dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i) -c Bug fixed 3/24/05 (AL) - dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i) - & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres) -c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1) - dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i) - enddo -c Obtaining the gamma derivatives from cosine derivative - else - do j=1,3 - dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3* - & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp* - & dc_norm(j,i-3))/vbld(i-2) - dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i) - dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2* - & dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4* - & dcosomicron(j,1,1,i) - dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i) - dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4* - & dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp* - & dc_norm(j,i-1+nres))/vbld(i-1+nres) - dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i) -c write(iout,*) i,j,"else", dtauangle(j,2,3,i) - enddo - endif - enddo - - -CCC third case SC...Ca...Ca...SC -#ifdef PARINTDER - - do i=itau_start,itau_end -#else - do i=3,nres -#endif -c the conventional case - if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or. - &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle - sint=dsin(omicron(1,i)) - sint1=dsin(omicron(2,i-1)) - sing=dsin(tauangle(3,i)) - cost=dcos(omicron(1,i)) - cost1=dcos(omicron(2,i-1)) - cosg=dcos(tauangle(3,i)) - do j=1,3 - dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres) -c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres) - enddo - scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres)) - fac0=1.0d0/(sint1*sint) - fac1=cost*fac0 - fac2=cost1*fac0 - fac3=cosg*cost1/(sint1*sint1) - fac4=cosg*cost/(sint*sint) -c Obtaining the gamma derivatives from sine derivative - if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or. - & tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or. - & tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then - call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1) - call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2) - call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3) - do j=1,3 - ctgt=cost/sint - ctgt1=cost1/sint1 - cosg_inv=1.0d0/cosg - dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1) - & -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres)) - & *vbld_inv(i-2+nres) - dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i) - dsintau(j,3,2,i)= - & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i)) - & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1) - dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i) -c Bug fixed 3/24/05 (AL) - dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i) - & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres)) - & *vbld_inv(i-1+nres) -c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1) - dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i) - enddo -c Obtaining the gamma derivatives from cosine derivative - else - do j=1,3 - dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3* - & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp* - & dc_norm2(j,i-2+nres))/vbld(i-2+nres) - dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i) - dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2* - & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4* - & dcosomicron(j,1,1,i) - dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i) - dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4* - & dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp* - & dc_norm(j,i-1+nres))/vbld(i-1+nres) - dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i) -c write(iout,*) "else",i - enddo - endif - enddo -#ifdef CRYST_SC -c Derivatives of side-chain angles alpha and omega -#if defined(MPI) && defined(PARINTDER) - do i=ibond_start,ibond_end -#else - do i=2,nres-1 -#endif - if(itype(i).ne.10) then - fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1)))) - fac6=fac5/vbld(i) - fac7=fac5*fac5 - fac8=fac5/vbld(i+1) - fac9=fac5/vbld(i+nres) - scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres)) - scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres)) - cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*( - & scalar(dC_norm(1,i),dC_norm(1,i+nres)) - & -scalar(dC_norm(1,i-1),dC_norm(1,i+nres))) - sina=sqrt(1-cosa*cosa) - sino=dsin(omeg(i)) - do j=1,3 - dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)- - & dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1) - dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i) - dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)- - & scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1) - dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i) - dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)- - & dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/ - & vbld(i+nres)) - dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i) - enddo -c obtaining the derivatives of omega from sines - if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or. - & omeg(i).gt.pi34.and.omeg(i).le.pi.or. - & omeg(i).gt.-pi.and.omeg(i).le.-pi34) then - fac15=dcos(theta(i+1))/(dsin(theta(i+1))* - & dsin(theta(i+1))) - fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i))) - fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i))) - call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1) - call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2) - call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3) - coso_inv=1.0d0/dcos(omeg(i)) - do j=1,3 - dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1) - & +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-( - & sino*dc_norm(j,i-1))/vbld(i) - domega(j,1,i)=coso_inv*dsinomega(j,1,i) - dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1) - & +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j) - & -sino*dc_norm(j,i)/vbld(i+1) - domega(j,2,i)=coso_inv*dsinomega(j,2,i) - dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)- - & fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/ - & vbld(i+nres) - domega(j,3,i)=coso_inv*dsinomega(j,3,i) - enddo - else -c obtaining the derivatives of omega from cosines - fac10=sqrt(0.5d0*(1-dcos(theta(i+1)))) - fac11=sqrt(0.5d0*(1+dcos(theta(i+1)))) - fac12=fac10*sina - fac13=fac12*fac12 - fac14=sina*sina - do j=1,3 - dcosomega(j,1,i)=(-(0.25d0*cosa/fac11* - & dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+ - & (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina* - & fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13 - domega(j,1,i)=-1/sino*dcosomega(j,1,i) - dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2* - & dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11* - & dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+ - & (scala2-fac11*cosa)*(0.25d0*sina/fac10* - & dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i) - & ))/fac13 - domega(j,2,i)=-1/sino*dcosomega(j,2,i) - dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)- - & scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+ - & (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14 - domega(j,3,i)=-1/sino*dcosomega(j,3,i) - enddo - endif - endif - enddo -#endif -#if defined(MPI) && defined(PARINTDER) - if (nfgtasks.gt.1) then -#ifdef DEBUG - write (iout,*) "Gather dtheta" -cd call flush(iout) -c write (iout,*) "dtheta before gather" -c do i=1,nres -c write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2) -c enddo -#endif - call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank), - & MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET, - & king,FG_COMM,IERROR) -#ifdef DEBUG -cd write (iout,*) "Gather dphi" -cd call flush(iout) - write (iout,*) "dphi before gather" - do i=1,nres - write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3) - enddo -#endif - call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank), - & MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM, - & king,FG_COMM,IERROR) -cd write (iout,*) "Gather dalpha" -cd call flush(iout) -#ifdef CRYST_SC - call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank), - & MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM, - & king,FG_COMM,IERROR) -cd write (iout,*) "Gather domega" -cd call flush(iout) - call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank), - & MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM, - & king,FG_COMM,IERROR) -#endif - endif -#endif -#ifdef DEBUG - write (iout,*) "dtheta after gather" - do i=1,nres - write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2) - enddo - write (iout,*) "dphi after gather" - do i=1,nres - write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3) - enddo -#endif - return - end - - subroutine checkintcartgrad - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.SETUP' - double precision dthetanum(3,2,maxres),dphinum(3,3,maxres) - & ,dalphanum(3,3,maxres), domeganum(3,3,maxres) - double precision theta_s(maxres),phi_s(maxres),alph_s(maxres), - & omeg_s(maxres),dc_norm_s(3) - double precision aincr /1.0d-5/ - - do i=1,nres - phi_s(i)=phi(i) - theta_s(i)=theta(i) - alph_s(i)=alph(i) - omeg_s(i)=omeg(i) - enddo -c Check theta gradient - write (iout,*) - & "Analytical (upper) and numerical (lower) gradient of theta" - write (iout,*) - do i=3,nres - do j=1,3 - dcji=dc(j,i-2) - dc(j,i-2)=dcji+aincr - call chainbuild_cart - call int_from_cart1(.false.) - dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr - dc(j,i-2)=dcji - dcji=dc(j,i-1) - dc(j,i-1)=dc(j,i-1)+aincr - call chainbuild_cart - dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr - dc(j,i-1)=dcji - enddo - write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3), - & (dtheta(j,2,i),j=1,3) - write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3), - & (dthetanum(j,2,i),j=1,3) - write (iout,'(5x,3f10.5,5x,3f10.5)') - & (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3), - & (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3) - write (iout,*) - enddo -c Check gamma gradient - write (iout,*) - & "Analytical (upper) and numerical (lower) gradient of gamma" - do i=4,nres - do j=1,3 - dcji=dc(j,i-3) - dc(j,i-3)=dcji+aincr - call chainbuild_cart - dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr - dc(j,i-3)=dcji - dcji=dc(j,i-2) - dc(j,i-2)=dcji+aincr - call chainbuild_cart - dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr - dc(j,i-2)=dcji - dcji=dc(j,i-1) - dc(j,i-1)=dc(j,i-1)+aincr - call chainbuild_cart - dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr - dc(j,i-1)=dcji - enddo - write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3), - & (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3) - write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3), - & (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3) - write (iout,'(5x,3(3f10.5,5x))') - & (dphinum(j,1,i)/dphi(j,1,i),j=1,3), - & (dphinum(j,2,i)/dphi(j,2,i),j=1,3), - & (dphinum(j,3,i)/dphi(j,3,i),j=1,3) - write (iout,*) - enddo -c Check alpha gradient - write (iout,*) - & "Analytical (upper) and numerical (lower) gradient of alpha" - do i=2,nres-1 - if(itype(i).ne.10) then - do j=1,3 - dcji=dc(j,i-1) - dc(j,i-1)=dcji+aincr - call chainbuild_cart - dalphanum(j,1,i)=(alph(i)-alph_s(i)) - & /aincr - dc(j,i-1)=dcji - dcji=dc(j,i) - dc(j,i)=dcji+aincr - call chainbuild_cart - dalphanum(j,2,i)=(alph(i)-alph_s(i)) - & /aincr - dc(j,i)=dcji - dcji=dc(j,i+nres) - dc(j,i+nres)=dc(j,i+nres)+aincr - call chainbuild_cart - dalphanum(j,3,i)=(alph(i)-alph_s(i)) - & /aincr - dc(j,i+nres)=dcji - enddo - endif - write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3), - & (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3) - write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3), - & (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3) - write (iout,'(5x,3(3f10.5,5x))') - & (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3), - & (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3), - & (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3) - write (iout,*) - enddo -c Check omega gradient - write (iout,*) - & "Analytical (upper) and numerical (lower) gradient of omega" - do i=2,nres-1 - if(itype(i).ne.10) then - do j=1,3 - dcji=dc(j,i-1) - dc(j,i-1)=dcji+aincr - call chainbuild_cart - domeganum(j,1,i)=(omeg(i)-omeg_s(i)) - & /aincr - dc(j,i-1)=dcji - dcji=dc(j,i) - dc(j,i)=dcji+aincr - call chainbuild_cart - domeganum(j,2,i)=(omeg(i)-omeg_s(i)) - & /aincr - dc(j,i)=dcji - dcji=dc(j,i+nres) - dc(j,i+nres)=dc(j,i+nres)+aincr - call chainbuild_cart - domeganum(j,3,i)=(omeg(i)-omeg_s(i)) - & /aincr - dc(j,i+nres)=dcji - enddo - endif - write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3), - & (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3) - write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3), - & (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3) - write (iout,'(5x,3(3f10.5,5x))') - & (domeganum(j,1,i)/domega(j,1,i),j=1,3), - & (domeganum(j,2,i)/domega(j,2,i),j=1,3), - & (domeganum(j,3,i)/domega(j,3,i),j=1,3) - write (iout,*) - enddo - return - end - - subroutine chainbuild_cart - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.LOCAL' - include 'COMMON.TIME1' - include 'COMMON.IOUNITS' - -#ifdef MPI - if (nfgtasks.gt.1) then -c write (iout,*) "BCAST in chainbuild_cart" -c call flush(iout) -c Broadcast the order to build the chain and compute internal coordinates -c to the slaves. The slaves receive the order in ERGASTULUM. - time00=MPI_Wtime() -c write (iout,*) "CHAINBUILD_CART: DC before BCAST" -c do i=0,nres -c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3), -c & (dc(j,i+nres),j=1,3) -c enddo - if (fg_rank.eq.0) - & call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR) - time_bcast7=time_bcast7+MPI_Wtime()-time00 - time01=MPI_Wtime() - call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION, - & king,FG_COMM,IERR) -c write (iout,*) "CHAINBUILD_CART: DC after BCAST" -c do i=0,nres -c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3), -c & (dc(j,i+nres),j=1,3) -c enddo -c write (iout,*) "End BCAST in chainbuild_cart" -c call flush(iout) - time_bcast=time_bcast+MPI_Wtime()-time00 - time_bcastc=time_bcastc+MPI_Wtime()-time01 - endif -#endif - do j=1,3 - c(j,1)=dc(j,0) - enddo - do i=2,nres - do j=1,3 - c(j,i)=c(j,i-1)+dc(j,i-1) - enddo - enddo - do i=1,nres - do j=1,3 - c(j,i+nres)=c(j,i)+dc(j,i+nres) - enddo - enddo -c write (iout,*) "CHAINBUILD_CART" -c call cartprint - call int_from_cart1(.false.) - return - end diff --git a/source/unres/src_MD-restraints-PM/intcor.f b/source/unres/src_MD-restraints-PM/intcor.f deleted file mode 100644 index a3cd5d0..0000000 --- a/source/unres/src_MD-restraints-PM/intcor.f +++ /dev/null @@ -1,91 +0,0 @@ -C -C------------------------------------------------------------------------------ -C - double precision function alpha(i1,i2,i3) -c -c Calculates the planar angle between atoms (i1), (i2), and (i3). -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - x12=c(1,i1)-c(1,i2) - x23=c(1,i3)-c(1,i2) - y12=c(2,i1)-c(2,i2) - y23=c(2,i3)-c(2,i2) - z12=c(3,i1)-c(3,i2) - z23=c(3,i3)-c(3,i2) - vnorm=dsqrt(x12*x12+y12*y12+z12*z12) - wnorm=dsqrt(x23*x23+y23*y23+z23*z23) - scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm) - alpha=arcos(scalar) - return - end -C -C------------------------------------------------------------------------------ -C - double precision function beta(i1,i2,i3,i4) -c -c Calculates the dihedral angle between atoms (i1), (i2), (i3) and (i4) -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - x12=c(1,i1)-c(1,i2) - x23=c(1,i3)-c(1,i2) - x34=c(1,i4)-c(1,i3) - y12=c(2,i1)-c(2,i2) - y23=c(2,i3)-c(2,i2) - y34=c(2,i4)-c(2,i3) - z12=c(3,i1)-c(3,i2) - z23=c(3,i3)-c(3,i2) - z34=c(3,i4)-c(3,i3) -cd print '(2i3,3f10.5)',i1,i2,x12,y12,z12 -cd print '(2i3,3f10.5)',i2,i3,x23,y23,z23 -cd print '(2i3,3f10.5)',i3,i4,x34,y34,z34 - wx=-y23*z34+y34*z23 - wy=x23*z34-z23*x34 - wz=-x23*y34+y23*x34 - wnorm=dsqrt(wx*wx+wy*wy+wz*wz) - vx=y12*z23-z12*y23 - vy=-x12*z23+z12*x23 - vz=x12*y23-y12*x23 - vnorm=dsqrt(vx*vx+vy*vy+vz*vz) - if (vnorm.gt.1.0D-13 .and. wnorm.gt.1.0D-13) then - scalar=(vx*wx+vy*wy+vz*wz)/(vnorm*wnorm) - if (dabs(scalar).gt.1.0D0) - &scalar=0.99999999999999D0*scalar/dabs(scalar) - angle=dacos(scalar) -cd print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm, -cd &scalar,angle - else - angle=pi - endif -c if (angle.le.0.0D0) angle=pi+angle - tx=vy*wz-vz*wy - ty=-vx*wz+vz*wx - tz=vx*wy-vy*wx - scalar=tx*x23+ty*y23+tz*z23 - if (scalar.lt.0.0D0) angle=-angle - beta=angle - return - end -C -C------------------------------------------------------------------------------ -C - function dist(i1,i2) -c -c Calculates the distance between atoms (i1) and (i2). -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - x12=c(1,i1)-c(1,i2) - y12=c(2,i1)-c(2,i2) - z12=c(3,i1)-c(3,i2) - dist=dsqrt(x12*x12+y12*y12+z12*z12) - return - end -C diff --git a/source/unres/src_MD-restraints-PM/intlocal.f b/source/unres/src_MD-restraints-PM/intlocal.f deleted file mode 100644 index 2dbcc88..0000000 --- a/source/unres/src_MD-restraints-PM/intlocal.f +++ /dev/null @@ -1,517 +0,0 @@ - subroutine integral(gamma1,gamma2,gamma3,gamma4,ity1,ity2,a1,a2, - & si1,si2,si3,si4,transp,q) - implicit none - integer ity1,ity2 - integer ilam1,ilam2,ilam3,ilam4,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1, - & lambda2,lambda3,lambda4 - logical transp - double precision elocal,ele - double precision delta,delta2,sum,ene,sumene,boltz - double precision q,a1(2,2),a2(2,2),si1,si2,si3,si4 - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=20 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta -cd write(2,*) gamma1,gamma2,ity1,ity2,a1,a2,si1,si2,si3,si4,transp - -cd do ilam1=-180,180,5 -cd do ilam2=-180,180,5 -cd lambda1=ilam1*conv+delta2 -cd lambda2=ilam2*conv+delta2 -cd write(2,'(2i5,2f10.5)') ilam1,ilam2,elocal(2,lambda1,lambda2), -cd & ele(lambda1,lambda2,a1,1.0d0,1.d00) -cd enddo -cd enddo -cd stop - - sum=0.0d0 - sumene=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - do ilam4=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - lambda4=ilam4*conv+delta2 -cd write (2,*) ilam1,ilam2,ilam3,ilam4 -cd write (2,*) lambda1,lambda2,lambda3,lambda4 - ene= - & -elocal(ity1,lambda1,lambda2,.false.)* - & elocal(ity2,lambda3,lambda4,transp)* - & ele(si1*lambda1+gamma1,si3*lambda3+gamma3,a1)* - & ele(si2*lambda2+gamma2,si4*lambda4+gamma4,a2) -cd write (2,*) elocal(ity1,lambda1,gamma1-pi-lambda2), -cd & elocal(ity2,lambda3,gamma2-pi-lambda4), -cd & ele(lambda1,lambda2,a1,si1,si3), -cd & ele(lambda3,lambda4,a2,si2,si4) - sum=sum+ene - enddo - enddo - enddo - enddo - q=sum/(2*pi)**4*delta**4 - write (2,* )'sum',sum,' q',q - return - end -c--------------------------------------------------------------------------- - subroutine integral3(gamma1,gamma2,ity1,ity2,ity3,ity4, - & a1,koniec,q1,q2,q3,q4) - implicit none - integer ity1,ity2,ity3,ity4 - integer ilam1,ilam2,ilam3,ilam4,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,lambda1, - & lambda2,lambda3,lambda4 - logical koniec - double precision elocal,ele - double precision delta,delta2,sum1,sum2,sum3,sum4, - & ene1,ene2,ene3,ene4,boltz - double precision q1,q2,q3,q4,a1(2,2),a2(2,2) - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=60 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta - write(2,*) gamma1,gamma2,ity1,ity2,ity3,ity4,a1,koniec - -cd do ilam1=-180,180,5 -cd do ilam2=-180,180,5 -cd lambda1=ilam1*conv+delta2 -cd lambda2=ilam2*conv+delta2 -cd write(2,'(2i5,2f10.5)') ilam1,ilam2,elocal(2,lambda1,lambda2), -cd & ele(lambda1,lambda2,a1,1.0d0,1.d00) -cd enddo -cd enddo -cd stop - - sum1=0.0d0 - sum2=0.0d0 - sum3=0.0d0 - sum4=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - do ilam4=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - lambda4=ilam4*conv+delta2 -cd write (2,*) ilam1,ilam2,ilam3,ilam4 -cd write (2,*) lambda1,lambda2,lambda3,lambda4 - if (.not.koniec) then - ene1= - & elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)* - & elocal(ity3,lambda3,gamma2-pi-lambda4,.false.)* - & ele(lambda2,lambda4,a1) - else - ene1= - & elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)* - & elocal(ity3,lambda3,lambda4,.false.)* - & ele(lambda2,-lambda4,a1) - endif - ene2= - & elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)* - & elocal(ity4,lambda3,lambda4,.false.)* - & ele(lambda2,lambda3,a1) - if (.not.koniec) then - ene3= - & elocal(ity2,lambda1,lambda2,.false.)* - & elocal(ity3,lambda3,gamma2-pi-lambda4,.false.)* - & ele(lambda1,lambda4,a1) - else - ene3= - & elocal(ity2,lambda1,lambda2,.false.)* - & elocal(ity3,lambda3,lambda4,.false.)* - & ele(lambda1,-lambda4,a1) - endif - ene4= - & elocal(ity2,lambda1,lambda2,.false.)* - & elocal(ity4,lambda3,lambda4,.false.)* - & ele(lambda1,lambda3,a1) - sum1=sum1+ene1 - sum2=sum2+ene2 - sum3=sum3+ene3 - sum4=sum4+ene4 - enddo - enddo - enddo - enddo - q1=sum1/(2*pi)**4*delta**4 - q2=sum2/(2*pi)**4*delta**4 - q3=sum3/(2*pi)**4*delta**4 - q4=sum4/(2*pi)**4*delta**4 - write (2,* )'sum',sum1,sum2,sum3,sum4,' q',q1,q2,q3,q4 - return - end -c------------------------------------------------------------------------- - subroutine integral5(gamma1,gamma2,gamma3,gamma4,ity1,ity2,ity3, - & ity4,ity5,ity6,a1,a2,si1,si2,si3,si4,transp,ene1,ene2,ene3,ene4) - implicit none - integer ity1,ity2,ity3,ity4,ity5,ity6 - integer ilam1,ilam2,ilam3,ilam4,ilam5,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1, - & lambda2,lambda3,lambda4,lambda5 - logical transp - double precision elocal,ele - double precision eloc1,eloc2,eloc3,eloc4,eloc5,eloc6,ele1,ele2 - double precision delta,delta2,sum,ene,sumene,pom - double precision ene1,ene2,ene3,ene4,sum1,sum2,sum3,sum4, - & a1(2,2),a2(2,2) - integer si1,si2,si3,si4 - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=60 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta -cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2, -cd & ' gamma3=',gamma3,' gamma4=',gamma4 -cd write(2,*) ity1,ity2,ity3,ity4,ity5,ity6 -cd write(2,*) 'a1=',a1 -cd write(2,*) 'a2=',a2 -cd write(2,*) si1,si2,si3,si4,transp - - sum1=0.0d0 - sum2=0.0d0 - sum3=0.0d0 - sum4=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - do ilam4=-180,179,iincr - do ilam5=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - lambda4=ilam4*conv+delta2 - lambda5=ilam5*conv+delta2 - if (transp) then - ele1=ele(lambda1,si4*lambda4,a1) - ele2=ele(lambda2,lambda3,a2) - else - ele1=ele(lambda1,lambda3,a1) - ele2=ele(lambda2,si4*lambda4,a2) - endif - eloc2=elocal(ity2,lambda1,gamma2-pi-lambda2,.false.) - eloc5=elocal(ity5,lambda3,gamma4-pi-si4*lambda4,.false.) - pom=ele1*ele2*eloc2*eloc5 - if (si1.gt.0) then - eloc1=elocal(ity1,lambda5,gamma1-pi-lambda1,.false.) - sum1=sum1+pom*eloc1 - endif - eloc3=elocal(ity3,lambda2,lambda5,.false.) - sum2=sum2+pom*eloc3 - eloc4=elocal(ity4,lambda5,gamma3-pi-lambda3,.false.) - sum3=sum3+pom*eloc4 - if (si4.gt.0) then - eloc6=elocal(ity6,lambda4,lambda5,.false.) - sum4=sum4+pom*eloc6 - endif - enddo - enddo - enddo - enddo - enddo - pom=1.0d0/(2*pi)**5*delta**5 - ene1=sum1*pom - ene2=sum2*pom - ene3=sum3*pom - ene4=sum4*pom -c write (2,* )'sum',sum1,sum2,sum3,sum4,' q',ene1,ene2,ene3,ene4 - return - end -c------------------------------------------------------------------------- - subroutine integral_turn6(gamma1,gamma2,gamma3,gamma4,ity1,ity2, - & ity3,ity4,ity5,ity6,a1,a2,ene_turn6) - implicit none - integer ity1,ity2,ity3,ity4,ity5,ity6 - integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1, - & lambda2,lambda3,lambda4,lambda5,lambda6 - logical transp - double precision elocal,ele - double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6, - & eloc61,ele1,ele2 - double precision delta,delta2,sum,ene,sumene,pom,ene5 - double precision ene_turn6,sum5,a1(2,2),a2(2,2) - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=60 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta - write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2, - & ' gamma3=',gamma3,' gamma4=',gamma4 - write(2,*) ity1,ity2,ity3,ity4,ity5,ity6 - write(2,*) 'a1=',a1 - write(2,*) 'a2=',a2 - - sum5=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - do ilam4=-180,179,iincr - do ilam5=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - lambda4=ilam4*conv+delta2 - lambda5=ilam5*conv+delta2 - ele1=ele(lambda1,-lambda4,a1) - ele2=ele(lambda2,lambda3,a2) - eloc2=elocal(ity2,lambda1,gamma2-pi-lambda2,.false.) - eloc5=elocal(ity5,lambda3,lambda4,.false.) - pom=ele1*ele2*eloc2*eloc5 - eloc3=elocal(ity3,lambda2,gamma3-pi-lambda5,.false.) - eloc4=elocal(ity4,lambda5,gamma4-pi-lambda3,.false.) - sum5=sum5+pom*eloc3*eloc4 - enddo - enddo - enddo - enddo - enddo - pom=-1.0d0/(2*pi)**5*delta**5 - ene_turn6=sum5*pom -c print *,'sum6',sum6,' ene6',ene6 - return - end -c------------------------------------------------------------------------- - subroutine integral6(gamma1,gamma2,gamma3,gamma4,ity1,ity2,ity3, - & ity4,ity5,ity6,a1,a2,si1,si2,si3,si4,transp,ene1,ene2,ene3,ene4, - & ene5,ene6) - implicit none - integer ity1,ity2,ity3,ity4,ity5,ity6 - integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1, - & lambda2,lambda3,lambda4,lambda5,lambda6 - logical transp - double precision elocal,ele - double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6, - & eloc61,ele1,ele2 - double precision delta,delta2,sum,ene,sumene,pom - double precision ene1,ene2,ene3,ene4,ene5,ene6,sum1,sum2,sum3, - & sum4,sum5,sum6,a1(2,2),a2(2,2) - integer si1,si2,si3,si4 - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=60 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta -cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2, -cd & ' gamma3=',gamma3,' gamma4=',gamma4 -cd write(2,*) ity1,ity2,ity3,ity4,ity5,ity6 -cd write(2,*) 'a1=',a1 -cd write(2,*) 'a2=',a2 -cd write(2,*) si1,si2,si3,si4,transp - - sum1=0.0d0 - sum2=0.0d0 - sum3=0.0d0 - sum4=0.0d0 - sum5=0.0d0 - sum6=0.0d0 - eloc1=0.0d0 - eloc6=0.0d0 - eloc61=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - do ilam4=-180,179,iincr - do ilam5=-180,179,iincr - do ilam6=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - lambda4=ilam4*conv+delta2 - lambda5=ilam5*conv+delta2 - lambda6=ilam6*conv+delta2 - if (transp) then - ele1=ele(lambda1,si4*lambda4,a1) - ele2=ele(lambda2,lambda3,a2) - else - ele1=ele(lambda1,lambda3,a1) - ele2=ele(lambda2,si4*lambda4,a2) - endif - eloc2=elocal(ity2,lambda1,gamma2-pi-lambda2,.false.) - eloc5=elocal(ity5,lambda3,gamma4-pi-si4*lambda4,.false.) - pom=ele1*ele2*eloc2*eloc5 - if (si1.gt.0) then - eloc1=elocal(ity1,lambda5,gamma1-pi-lambda1,.false.) - endif - eloc3=elocal(ity3,lambda2,lambda6,.false.) - sum1=sum1+pom*eloc1*eloc3 - eloc4=elocal(ity4,lambda5,gamma3-pi-lambda3,.false.) - if (si4.gt.0) then - eloc6=elocal(ity6,lambda4,lambda6,.false.) - eloc61=elocal(ity6,lambda4,lambda5,.false.) - endif - sum2=sum2+pom*eloc4*eloc6 - eloc41=elocal(ity4,lambda6,gamma3-pi-lambda3,.false.) - sum3=sum3+pom*eloc1*eloc41 - sum4=sum4+pom*eloc1*eloc6 - sum5=sum5+pom*eloc3*eloc4 - sum6=sum6+pom*eloc3*eloc61 - enddo - enddo - enddo - enddo - enddo - enddo - pom=-1.0d0/(2*pi)**6*delta**6 - ene1=sum1*pom - ene2=sum2*pom - ene3=sum3*pom - ene4=sum4*pom - ene5=sum5*pom - ene6=sum6*pom -c print *,'sum6',sum6,' ene6',ene6 - return - end -c------------------------------------------------------------------------- - subroutine integral3a(gamma1,gamma2,ity1,ity2,a1,si1,ene1) - implicit none - integer ity1,ity2,ity3,ity4,ity5,ity6 - integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1, - & lambda2,lambda3,lambda4,lambda5,lambda6 - logical transp - double precision elocal,ele - double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6, - & eloc61,ele1,ele2 - double precision delta,delta2,sum,ene,sumene,pom - double precision ene1,ene2,ene3,ene4,ene5,ene6,sum1,sum2,sum3, - & sum4,sum5,sum6,a1(2,2),a2(2,2) - integer si1,si2,si3,si4 - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=60 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta -cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2 -cd write(2,*) ity1,ity2 -cd write(2,*) 'a1=',a1 -cd write(2,*) si1, - - sum1=0.0d0 - eloc1=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - ele1=ele(lambda1,si1*lambda3,a1) - eloc1=elocal(ity1,lambda1,gamma1-pi-lambda2,.false.) - if (si1.gt.0) then - eloc2=elocal(ity2,lambda2,gamma2-pi-lambda3,.false.) - else - eloc2=elocal(ity2,lambda2,lambda3,.false.) - endif - sum1=sum1+ele1*eloc1*eloc2 - enddo - enddo - enddo - pom=1.0d0/(2*pi)**3*delta**3 - ene1=sum1*pom - return - end -c------------------------------------------------------------------------- - subroutine integral4a(gamma1,gamma2,gamma3,ity1,ity2,ity3,a1,si1, - & ene1) - implicit none - integer ity1,ity2,ity3,ity4,ity5,ity6 - integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr - double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1, - & lambda2,lambda3,lambda4,lambda5,lambda6 - logical transp - double precision elocal,ele - double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6, - & eloc61,ele1,ele2 - double precision delta,delta2,sum,ene,sumene,pom - double precision ene1,ene2,ene3,ene4,ene5,ene6,sum1,sum2,sum3, - & sum4,sum5,sum6,a1(2,2),a2(2,2) - integer si1,si2,si3,si4 - double precision conv /.01745329252d0/,pi /3.141592654d0/ - - iincr=60 - delta=iincr*conv - delta2=0.5d0*delta -cd print *,'iincr',iincr,' delta',delta -cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2, -cd & ' gamma3=',gamma3 -cd write(2,*) ity1,ity2,ity3 -cd write(2,*) 'a1=',a1 -cd write(2,*) 'si1=',si1 - sum1=0.0d0 - do ilam1=-180,179,iincr - do ilam2=-180,179,iincr - do ilam3=-180,179,iincr - do ilam4=-180,179,iincr - lambda1=ilam1*conv+delta2 - lambda2=ilam2*conv+delta2 - lambda3=ilam3*conv+delta2 - lambda4=ilam4*conv+delta2 - ele1=ele(lambda1,si1*lambda4,a1) - eloc1=elocal(ity1,lambda1,gamma1-pi-lambda2,.false.) - eloc2=elocal(ity2,lambda2,gamma2-pi-lambda3,.false.) - if (si1.gt.0) then - eloc3=elocal(ity3,lambda3,gamma3-pi-lambda4,.false.) - else - eloc3=elocal(ity3,lambda3,lambda4,.false.) - endif - sum1=sum1+ele1*eloc1*eloc2*eloc3 - enddo - enddo - enddo - enddo - pom=-1.0d0/(2*pi)**4*delta**4 - ene1=sum1*pom - return - end -c------------------------------------------------------------------------- - double precision function elocal(i,x,y,transp) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.TORSION' - integer i - double precision x,y,u(2),v(2),cu(2),dv(2),ev(2) - double precision scalar2 - logical transp - u(1)=dcos(x) - u(2)=dsin(x) - v(1)=dcos(y) - v(2)=dsin(y) - if (transp) then - call matvec2(cc(1,1,i),v,cu) - call matvec2(dd(1,1,i),u,dv) - call matvec2(ee(1,1,i),u,ev) - elocal=scalar2(b1(1,i),v)+scalar2(b2(1,i),u)+scalar2(cu,v)+ - & scalar2(dv,u)+scalar2(ev,v) - else - call matvec2(cc(1,1,i),u,cu) - call matvec2(dd(1,1,i),v,dv) - call matvec2(ee(1,1,i),v,ev) - elocal=scalar2(b1(1,i),u)+scalar2(b2(1,i),v)+scalar2(cu,u)+ - & scalar2(dv,v)+scalar2(ev,u) - endif - return - end -c------------------------------------------------------------------------- - double precision function ele(x,y,a) - implicit none - double precision x,y,a(2,2),si1,si2,u(2),v(2),av(2) - double precision scalar2 - u(1)=-cos(x) - u(2)= sin(x) - v(1)=-cos(y) - v(2)= sin(y) - call matvec2(a,v,av) - ele=scalar2(u,av) - return - end diff --git a/source/unres/src_MD-restraints-PM/kinetic_lesyng.f b/source/unres/src_MD-restraints-PM/kinetic_lesyng.f deleted file mode 100644 index 8535f5d..0000000 --- a/source/unres/src_MD-restraints-PM/kinetic_lesyng.f +++ /dev/null @@ -1,104 +0,0 @@ - subroutine kinetic(KE_total) -c---------------------------------------------------------------- -c This subroutine calculates the total kinetic energy of the chain -c----------------------------------------------------------------- - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - double precision KE_total - - integer i,j,k - double precision KEt_p,KEt_sc,KEr_p,KEr_sc,incr(3), - & mag1,mag2,v(3) - - KEt_p=0.0d0 - KEt_sc=0.0d0 -c write (iout,*) "ISC",(isc(itype(i)),i=1,nres) -c The translational part for peptide virtual bonds - do j=1,3 - incr(j)=d_t(j,0) - enddo - do i=nnt,nct-1 -c write (iout,*) "Kinetic trp:",i,(incr(j),j=1,3) - do j=1,3 - v(j)=incr(j)+0.5d0*d_t(j,i) - enddo - vtot(i)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3) - KEt_p=KEt_p+(v(1)*v(1)+v(2)*v(2)+v(3)*v(3)) - do j=1,3 - incr(j)=incr(j)+d_t(j,i) - enddo - enddo -c write(iout,*) 'KEt_p', KEt_p -c The translational part for the side chain virtual bond -c Only now we can initialize incr with zeros. It must be equal -c to the velocities of the first Calpha. - do j=1,3 - incr(j)=d_t(j,0) - enddo - do i=nnt,nct - iti=itype(i) - if (itype(i).eq.10) then - do j=1,3 - v(j)=incr(j) - enddo - else - do j=1,3 - v(j)=incr(j)+d_t(j,nres+i) - enddo - endif -c write (iout,*) "Kinetic trsc:",i,(incr(j),j=1,3) -c write (iout,*) "i",i," msc",msc(iti)," v",(v(j),j=1,3) - KEt_sc=KEt_sc+msc(iti)*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3)) - vtot(i+nres)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3) - do j=1,3 - incr(j)=incr(j)+d_t(j,i) - enddo - enddo -c goto 111 -c write(iout,*) 'KEt_sc', KEt_sc -c The part due to stretching and rotation of the peptide groups - KEr_p=0.0D0 - do i=nnt,nct-1 -c write (iout,*) "i",i -c write (iout,*) "i",i," mag1",mag1," mag2",mag2 - do j=1,3 - incr(j)=d_t(j,i) - enddo -c write (iout,*) "Kinetic rotp:",i,(incr(j),j=1,3) - KEr_p=KEr_p+(incr(1)*incr(1)+incr(2)*incr(2) - & +incr(3)*incr(3)) - enddo -c goto 111 -c write(iout,*) 'KEr_p', KEr_p -c The rotational part of the side chain virtual bond - KEr_sc=0.0D0 - do i=nnt,nct - iti=itype(i) - if (itype(i).ne.10) then - do j=1,3 - incr(j)=d_t(j,nres+i) - enddo -c write (iout,*) "Kinetic rotsc:",i,(incr(j),j=1,3) - KEr_sc=KEr_sc+Isc(iti)*(incr(1)*incr(1)+incr(2)*incr(2)+ - & incr(3)*incr(3)) - endif - enddo -c The total kinetic energy - 111 continue -c write(iout,*) 'KEr_sc', KEr_sc - KE_total=0.5d0*(mp*KEt_p+KEt_sc+0.25d0*Ip*KEr_p+KEr_sc) -c write (iout,*) "KE_total",KE_total - return - end - - - - diff --git a/source/unres/src_MD-restraints-PM/lagrangian_lesyng.F b/source/unres/src_MD-restraints-PM/lagrangian_lesyng.F deleted file mode 100644 index 8a9163a..0000000 --- a/source/unres/src_MD-restraints-PM/lagrangian_lesyng.F +++ /dev/null @@ -1,726 +0,0 @@ - subroutine lagrangian -c------------------------------------------------------------------------- -c This subroutine contains the total lagrangain from which the accelerations -c are obtained. For numerical gradient checking, the derivetive of the -c lagrangian in the velocities and coordinates are calculated seperately -c------------------------------------------------------------------------- - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - include 'COMMON.MUCA' - include 'COMMON.TIME1' - - integer i,j,ind - double precision zapas(MAXRES6),muca_factor - logical lprn /.false./ - common /cipiszcze/ itime - -#ifdef TIMING - time00=MPI_Wtime() -#endif - do j=1,3 - zapas(j)=-gcart(j,0) - enddo - ind=3 - if (lprn) then - write (iout,*) "Potential forces backbone" - endif - do i=nnt,nct-1 - if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') - & i,(-gcart(j,i),j=1,3) - do j=1,3 - ind=ind+1 - zapas(ind)=-gcart(j,i) - enddo - enddo - if (lprn) write (iout,*) "Potential forces sidechain" - do i=nnt,nct - if (itype(i).ne.10) then - if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') - & i,(-gcart(j,i),j=1,3) - do j=1,3 - ind=ind+1 - zapas(ind)=-gxcart(j,i) - enddo - endif - enddo - - call ginv_mult(zapas,d_a_work) - - do j=1,3 - d_a(j,0)=d_a_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - ind=ind+1 - d_a(j,i)=d_a_work(ind) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - ind=ind+1 - d_a(j,i+nres)=d_a_work(ind) - enddo - endif - enddo - - if(lmuca) then - imtime=imtime+1 - if(mucadyn.gt.0) call muca_update(potE) - factor=muca_factor(potE)*t_bath*Rb - -cd print *,'lmuca ',factor,potE - do j=1,3 - d_a(j,0)=d_a(j,0)*factor - enddo - do i=nnt,nct-1 - do j=1,3 - d_a(j,i)=d_a(j,i)*factor - enddo - enddo - do i=nnt,nct - do j=1,3 - d_a(j,i+nres)=d_a(j,i+nres)*factor - enddo - enddo - - endif - - if (lprn) then - write(iout,*) 'acceleration 3D' - write (iout,'(i3,3f10.5,3x,3f10.5)') 0,(d_a(j,0),j=1,3) - do i=nnt,nct-1 - write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_a(j,i),j=1,3) - enddo - do i=nnt,nct - write (iout,'(i3,3f10.5,3x,3f10.5)') - & i+nres,(d_a(j,i+nres),j=1,3) - enddo - endif -#ifdef TIMING - time_lagrangian=time_lagrangian+MPI_Wtime()-time00 -#endif - return - end -c------------------------------------------------------------------ - subroutine setup_MD_matrices - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer ierror -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - integer i,j - logical lprn /.false./ - logical osob - double precision dtdi,massvec(maxres2),Gcopy(maxres2,maxres2), - & Ghalf(mmaxres2),sqreig(maxres2), invsqreig(maxres2), Gcopytmp, - & Gsqrptmp, Gsqrmtmp, Gvec2tmp,Gvectmp(maxres2,maxres2) - double precision work(8*maxres6) - integer iwork(maxres6) - common /przechowalnia/ Gcopy,Ghalf,invsqreig,Gvectmp -c -c Set up the matrix of the (dC,dX)-->(C,X) transformation (A), the -c inertia matrix (Gmat) and the inverse of the inertia matrix (Ginv) -c -c Determine the number of degrees of freedom (dimen) and the number of -c sites (dimen1) - dimen=(nct-nnt+1)+nside - dimen1=(nct-nnt)+(nct-nnt+1) - dimen3=dimen*3 -#ifdef MPI - if (nfgtasks.gt.1) then - time00=MPI_Wtime() - call MPI_Bcast(5,1,MPI_INTEGER,king,FG_COMM,IERROR) - time_Bcast=time_Bcast+MPI_Wtime()-time00 - call int_bounds(dimen,igmult_start,igmult_end) - igmult_start=igmult_start-1 - call MPI_Allgather(3*igmult_start,1,MPI_INTEGER, - & ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR) - my_ng_count=igmult_end-igmult_start - call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1, - & MPI_INTEGER,FG_COMM,IERROR) - write (iout,*) 'Processor:',fg_rank,' CG group',kolor, - & ' absolute rank',myrank,' igmult_start',igmult_start, - & ' igmult_end',igmult_end,' count',my_ng_count - write (iout,*) "ng_start",(ng_start(i),i=0,nfgtasks-1) - write (iout,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1) - call flush(iout) - else -#endif - igmult_start=1 - igmult_end=dimen - my_ng_count=dimen -#ifdef MPI - endif -#endif -c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3 -c Zeroing out A and fricmat - do i=1,dimen - do j=1,dimen - A(i,j)=0.0D0 - enddo - enddo -c Diagonal elements of the dC part of A and the respective friction coefficients - ind=1 - ind1=0 - do i=nnt,nct-1 - ind=ind+1 - ind1=ind1+1 - coeff=0.25d0*IP - massvec(ind1)=mp - Gmat(ind,ind)=coeff - A(ind1,ind)=0.5d0 - enddo - -c Off-diagonal elements of the dC part of A - k=3 - do i=1,nct-nnt - do j=1,i - A(i,j)=1.0d0 - enddo - enddo -c Diagonal elements of the dX part of A and the respective friction coefficients - m=nct-nnt - m1=nct-nnt+1 - ind=0 - ind1=0 - do i=nnt,nct - ind=ind+1 - ii = ind+m - iti=itype(i) - massvec(ii)=msc(iti) - if (iti.ne.10) then - ind1=ind1+1 - ii1= ind1+m1 - A(ii,ii1)=1.0d0 - Gmat(ii1,ii1)=ISC(iti) - endif - enddo -c Off-diagonal elements of the dX part of A - ind=0 - k=nct-nnt - do i=nnt,nct - iti=itype(i) - ind=ind+1 - do j=nnt,i - ii = ind - jj = j-nnt+1 - A(k+ii,jj)=1.0d0 - enddo - enddo - if (lprn) then - write (iout,*) - write (iout,*) "Vector massvec" - do i=1,dimen1 - write (iout,*) i,massvec(i) - enddo - write (iout,'(//a)') "A" - call matout(dimen,dimen1,maxres2,maxres2,A) - endif - -c Calculate the G matrix (store in Gmat) - do k=1,dimen - do i=1,dimen - dtdi=0.0d0 - do j=1,dimen1 - dtdi=dtdi+A(j,k)*A(j,i)*massvec(j) - enddo - Gmat(k,i)=Gmat(k,i)+dtdi - enddo - enddo - - if (lprn) then - write (iout,'(//a)') "Gmat" - call matout(dimen,dimen,maxres2,maxres2,Gmat) - endif - do i=1,dimen - do j=1,dimen - Ginv(i,j)=0.0d0 - Gcopy(i,j)=Gmat(i,j) - enddo - Ginv(i,i)=1.0d0 - enddo -c Invert the G matrix - call MATINVERT(dimen,maxres2,Gcopy,Ginv,osob) - if (lprn) then - write (iout,'(//a)') "Ginv" - call matout(dimen,dimen,maxres2,maxres2,Ginv) - endif -#ifdef MPI - if (nfgtasks.gt.1) then - myginv_ng_count=maxres2*my_ng_count - call MPI_Allgather(maxres2*igmult_start,1,MPI_INTEGER, - & nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER, - & nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR) - if (lprn .and. (me.eq.king .or. .not. out1file) ) then - write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1) - write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1) - call flush(iout) - endif -c call MPI_Scatterv(ginv(1,1),nginv_counts(0), -c & nginv_start(0),MPI_DOUBLE_PRECISION,ginv, -c & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR) -c call MPI_Barrier(FG_COMM,IERR) - time00=MPI_Wtime() - call MPI_Scatterv(ginv(1,1),nginv_counts(0), - & nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1), - & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR) -#ifdef TIMING - time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00 -#endif - do i=1,dimen - do j=1,2*my_ng_count - ginv(j,i)=gcopy(i,j) - enddo - enddo -c write (iout,*) "Master's chunk of ginv" -c call MATOUT2(my_ng_count,dimen,maxres2,maxres2,ginv) - endif -#endif - if (osob) then - write (iout,*) "The G matrix is singular." - stop - endif -c Compute G**(-1/2) and G**(1/2) - ind=0 - do i=1,dimen - do j=1,i - ind=ind+1 - Ghalf(ind)=Gmat(i,j) - enddo - enddo - call gldiag(maxres2,dimen,dimen,Ghalf,work,Geigen,Gvec, - & ierr,iwork) - if (lprn) then - write (iout,'(//a)') - & "Eigenvectors and eigenvalues of the G matrix" - call eigout(dimen,dimen,maxres2,maxres2,Gvec,Geigen) - endif - - do i=1,dimen - sqreig(i)=dsqrt(Geigen(i)) - invsqreig(i)=1.d0/sqreig(i) - enddo - do i=1,dimen - do j=1,dimen - Gvectmp(i,j)=Gvec(j,i) - enddo - enddo - - do i=1,dimen - do j=1,dimen - Gsqrptmp=0.0d0 - Gsqrmtmp=0.0d0 - Gcopytmp=0.0d0 - do k=1,dimen -c Gvec2tmp=Gvec(i,k)*Gvec(j,k) - Gvec2tmp=Gvec(k,i)*Gvec(k,j) - Gsqrptmp=Gsqrptmp+Gvec2tmp*sqreig(k) - Gsqrmtmp=Gsqrmtmp+Gvec2tmp*invsqreig(k) - Gcopytmp=Gcopytmp+Gvec2tmp*Geigen(k) - enddo - Gsqrp(i,j)=Gsqrptmp - Gsqrm(i,j)=Gsqrmtmp - Gcopy(i,j)=Gcopytmp - enddo - enddo - - do i=1,dimen - do j=1,dimen - Gvec(i,j)=Gvectmp(j,i) - enddo - enddo - - if (lprn) then - write (iout,*) "Comparison of original and restored G" - do i=1,dimen - do j=1,dimen - write (iout,'(2i5,5f10.5)') i,j,Gmat(i,j),Gcopy(i,j), - & Gmat(i,j)-Gcopy(i,j),Gsqrp(i,j),Gsqrm(i,j) - enddo - enddo - endif - return - end -c------------------------------------------------------------------------------- - SUBROUTINE EIGOUT(NC,NR,LM2,LM3,A,B) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - double precision A(LM2,LM3),B(LM2) - KA=1 - KC=6 - 1 KB=MIN0(KC,NC) - WRITE(IOUT,600) (I,I=KA,KB) - WRITE(IOUT,601) (B(I),I=KA,KB) - WRITE(IOUT,602) - 2 N=0 - DO 3 I=1,NR - WRITE(IOUT,603) I,(A(I,J),J=KA,KB) - N=N+1 - IF(N.LT.10) GO TO 3 - WRITE(IOUT,602) - N=0 - 3 CONTINUE - 4 IF (KB.EQ.NC) RETURN - KA=KC+1 - KC=KC+6 - GO TO 1 - 600 FORMAT (// 9H ROOT NO.,I4,9I11) - 601 FORMAT (/5X,10(1PE11.4)) - 602 FORMAT (2H ) - 603 FORMAT (I5,10F11.5) - 604 FORMAT (1H1) - END -c------------------------------------------------------------------------------- - SUBROUTINE MATOUT(NC,NR,LM2,LM3,A) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - double precision A(LM2,LM3) - KA=1 - KC=6 - 1 KB=MIN0(KC,NC) - WRITE(IOUT,600) (I,I=KA,KB) - WRITE(IOUT,602) - 2 N=0 - DO 3 I=1,NR - WRITE(IOUT,603) I,(A(I,J),J=KA,KB) - N=N+1 - IF(N.LT.10) GO TO 3 - WRITE(IOUT,602) - N=0 - 3 CONTINUE - 4 IF (KB.EQ.NC) RETURN - KA=KC+1 - KC=KC+6 - GO TO 1 - 600 FORMAT (//5x,9I11) - 602 FORMAT (2H ) - 603 FORMAT (I5,10F11.3) - 604 FORMAT (1H1) - END -c------------------------------------------------------------------------------- - SUBROUTINE MATOUT1(NC,NR,LM2,LM3,A) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - double precision A(LM2,LM3) - KA=1 - KC=21 - 1 KB=MIN0(KC,NC) - WRITE(IOUT,600) (I,I=KA,KB) - WRITE(IOUT,602) - 2 N=0 - DO 3 I=1,NR - WRITE(IOUT,603) I,(A(I,J),J=KA,KB) - N=N+1 - IF(N.LT.3) GO TO 3 - WRITE(IOUT,602) - N=0 - 3 CONTINUE - 4 IF (KB.EQ.NC) RETURN - KA=KC+1 - KC=KC+21 - GO TO 1 - 600 FORMAT (//5x,7(3I5,2x)) - 602 FORMAT (2H ) - 603 FORMAT (I5,7(3F5.1,2x)) - 604 FORMAT (1H1) - END -c------------------------------------------------------------------------------- - SUBROUTINE MATOUT2(NC,NR,LM2,LM3,A) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - double precision A(LM2,LM3) - KA=1 - KC=12 - 1 KB=MIN0(KC,NC) - WRITE(IOUT,600) (I,I=KA,KB) - WRITE(IOUT,602) - 2 N=0 - DO 3 I=1,NR - WRITE(IOUT,603) I,(A(I,J),J=KA,KB) - N=N+1 - IF(N.LT.3) GO TO 3 - WRITE(IOUT,602) - N=0 - 3 CONTINUE - 4 IF (KB.EQ.NC) RETURN - KA=KC+1 - KC=KC+12 - GO TO 1 - 600 FORMAT (//5x,4(3I9,2x)) - 602 FORMAT (2H ) - 603 FORMAT (I5,4(3F9.3,2x)) - 604 FORMAT (1H1) - END -c--------------------------------------------------------------------------- - SUBROUTINE ginv_mult(z,d_a_tmp) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer ierr -#endif - include 'COMMON.SETUP' - include 'COMMON.TIME1' - include 'COMMON.MD' - double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00 - &time01 -#ifdef MPI - if (nfgtasks.gt.1) then - if (fg_rank.eq.0) then -c The matching BROADCAST for fg processors is called in ERGASTULUM - time00=MPI_Wtime() - call MPI_Bcast(4,1,MPI_INTEGER,king,FG_COMM,IERROR) - time_Bcast=time_Bcast+MPI_Wtime()-time00 -c print *,"Processor",myrank," BROADCAST iorder in GINV_MULT" - endif -c write (2,*) "time00",time00 -c write (2,*) "Before Scatterv" -c call flush(2) -c write (2,*) "Whole z (for FG master)" -c do i=1,dimen -c write (2,*) i,z(i) -c enddo -c call MPI_Barrier(FG_COMM,IERROR) - time00=MPI_Wtime() - call MPI_Scatterv(z,ng_counts(0),ng_start(0), - & MPI_DOUBLE_PRECISION, - & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR) -c write (2,*) "My chunk of z" -c do i=1,3*my_ng_count -c write (2,*) i,z(i) -c enddo -c write (2,*) "After SCATTERV" -c call flush(2) -c write (2,*) "MPI_Wtime",MPI_Wtime() - time_scatter=time_scatter+MPI_Wtime()-time00 -#ifdef TIMING - time_scatter_ginvmult=time_scatter_ginvmult+MPI_Wtime()-time00 -#endif -c write (2,*) "time_scatter",time_scatter -c write (2,*) "dimen",dimen," dimen3",dimen3," my_ng_count", -c & my_ng_count -c call flush(2) - time01=MPI_Wtime() - do k=0,2 - do i=1,dimen - ind=(i-1)*3+k+1 - temp(ind)=0.0d0 - do j=1,my_ng_count -c write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1, -c & Ginv(i,j),z((j-1)*3+k+1), -c & Ginv(i,j)*z((j-1)*3+k+1) -c temp(ind)=temp(ind)+Ginv(i,j)*z((j-1)*3+k+1) - temp(ind)=temp(ind)+Ginv(j,i)*z((j-1)*3+k+1) - enddo - enddo - enddo - time_ginvmult=time_ginvmult+MPI_Wtime()-time01 -c write (2,*) "Before REDUCE" -c call flush(2) -c write (2,*) "z before reduce" -c do i=1,dimen -c write (2,*) i,temp(i) -c enddo - time00=MPI_Wtime() - call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION, - & MPI_SUM,king,FG_COMM,IERR) - time_reduce=time_reduce+MPI_Wtime()-time00 -c write (2,*) "After REDUCE" -c call flush(2) - else -#endif -#ifdef TIMING - time01=MPI_Wtime() -#endif - do k=0,2 - do i=1,dimen - ind=(i-1)*3+k+1 - d_a_tmp(ind)=0.0d0 - do j=1,dimen -c write (2,*) "k,i,j,ind",k,i,j,ind,(j-1)*3+k+1 -c call flush(2) -c & Ginv(i,j),z((j-1)*3+k+1), -c & Ginv(i,j)*z((j-1)*3+k+1) - d_a_tmp(ind)=d_a_tmp(ind) - & +Ginv(j,i)*z((j-1)*3+k+1) -c d_a_tmp(ind)=d_a_tmp(ind) -c & +Ginv(i,j)*z((j-1)*3+k+1) - enddo - enddo - enddo -#ifdef TIMING - time_ginvmult=time_ginvmult+MPI_Wtime()-time01 -#endif -#ifdef MPI - endif -#endif - return - end -c--------------------------------------------------------------------------- -#ifdef GINV_MULT - SUBROUTINE ginv_mult_test(z,d_a_tmp) - include 'DIMENSIONS' - integer dimen -c include 'COMMON.MD' - double precision z(dimen),d_a_tmp(dimen) - double precision ztmp(dimen/3),dtmp(dimen/3) - -c do i=1,dimen -c d_a_tmp(i)=0.0d0 -c do j=1,dimen -c d_a_tmp(i)=d_a_tmp(i)+Ginv(i,j)*z(j) -c enddo -c enddo -c -c return - -!ibm* unroll(3) - do k=0,2 - do j=1,dimen/3 - ztmp(j)=z((j-1)*3+k+1) - enddo - - call alignx(16,ztmp(1)) - call alignx(16,dtmp(1)) - call alignx(16,Ginv(1,1)) - - do i=1,dimen/3 - dtmp(i)=0.0d0 - do j=1,dimen/3 - dtmp(i)=dtmp(i)+Ginv(i,j)*ztmp(j) - enddo - enddo - do i=1,dimen/3 - ind=(i-1)*3+k+1 - d_a_tmp(ind)=dtmp(i) - enddo - enddo - return - end -#endif -c--------------------------------------------------------------------------- - SUBROUTINE fricmat_mult(z,d_a_tmp) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer IERROR -#endif - include 'COMMON.MD' - include 'COMMON.IOUNITS' - include 'COMMON.SETUP' - include 'COMMON.TIME1' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00 - &time01 -#ifdef MPI - if (nfgtasks.gt.1) then - if (fg_rank.eq.0) then -c The matching BROADCAST for fg processors is called in ERGASTULUM - time00=MPI_Wtime() - call MPI_Bcast(9,1,MPI_INTEGER,king,FG_COMM,IERROR) - time_Bcast=time_Bcast+MPI_Wtime()-time00 -c print *,"Processor",myrank," BROADCAST iorder in FRICMAT_MULT" - endif -c call MPI_Barrier(FG_COMM,IERROR) - time00=MPI_Wtime() - call MPI_Scatterv(z,ng_counts(0),ng_start(0), - & MPI_DOUBLE_PRECISION, - & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR) -c write (2,*) "My chunk of z" -c do i=1,3*my_ng_count -c write (2,*) i,z(i) -c enddo - time_scatter=time_scatter+MPI_Wtime()-time00 -#ifdef TIMING - time_scatter_fmatmult=time_scatter_fmatmult+MPI_Wtime()-time00 -#endif - time01=MPI_Wtime() - do k=0,2 - do i=1,dimen - ind=(i-1)*3+k+1 - temp(ind)=0.0d0 - do j=1,my_ng_count - temp(ind)=temp(ind)-fricmat(j,i)*z((j-1)*3+k+1) - enddo - enddo - enddo - time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01 -c write (2,*) "Before REDUCE" -c write (2,*) "d_a_tmp before reduce" -c do i=1,dimen3 -c write (2,*) i,temp(i) -c enddo -c call flush(2) - time00=MPI_Wtime() - call MPI_Reduce(temp(1),d_a_tmp(1),dimen3,MPI_DOUBLE_PRECISION, - & MPI_SUM,king,FG_COMM,IERR) - time_reduce=time_reduce+MPI_Wtime()-time00 -c write (2,*) "After REDUCE" -c call flush(2) - else -#endif -#ifdef TIMING - time01=MPI_Wtime() -#endif - do k=0,2 - do i=1,dimen - ind=(i-1)*3+k+1 - d_a_tmp(ind)=0.0d0 - do j=1,dimen - d_a_tmp(ind)=d_a_tmp(ind) - & -fricmat(j,i)*z((j-1)*3+k+1) - enddo - enddo - enddo -#ifdef TIMING - time_fricmatmult=time_fricmatmult+MPI_Wtime()-time01 -#endif -#ifdef MPI - endif -#endif -c write (iout,*) "Vector d_a" -c do i=1,dimen3 -c write (2,*) i,d_a_tmp(i) -c enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/local_move.f b/source/unres/src_MD-restraints-PM/local_move.f deleted file mode 100644 index 7a7e125..0000000 --- a/source/unres/src_MD-restraints-PM/local_move.f +++ /dev/null @@ -1,972 +0,0 @@ -c------------------------------------------------------------- - - subroutine local_move_init(debug) -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' ! Needed by COMMON.LOCAL - include 'COMMON.GEO' ! For pi, deg2rad - include 'COMMON.LOCAL' ! For vbl - include 'COMMON.LOCMOVE' - -c INPUT arguments - logical debug - - -c Determine wheter to do some debugging output - locmove_output=debug - -c Set the init_called flag to 1 - init_called=1 - -c The following are never changed - min_theta=60.D0*deg2rad ! (0,PI) - max_theta=175.D0*deg2rad ! (0,PI) - dmin2=vbl*vbl*2.*(1.-cos(min_theta)) - dmax2=vbl*vbl*2.*(1.-cos(max_theta)) - flag=1.0D300 - small=1.0D-5 - small2=0.5*small*small - -c Not really necessary... - a_n=0 - b_n=0 - res_n=0 - - return - end - -c------------------------------------------------------------- - - subroutine local_move(n_start, n_end, PHImin, PHImax) -c Perform a local move between residues m and n (inclusive) -c PHImin and PHImax [0,PI] determine the size of the move -c Works on whatever structure is in the variables theta and phi, -c sidechain variables are left untouched -c The final structure is NOT minimized, but both the cartesian -c variables c and the angles are up-to-date at the end (no further -c chainbuild is required) -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.MINIM' - include 'COMMON.SBRIDGE' - include 'COMMON.LOCMOVE' - -c External functions - integer move_res - external move_res - double precision ran_number - external ran_number - -c INPUT arguments - integer n_start, n_end ! First and last residues to move - double precision PHImin, PHImax ! min/max angles [0,PI] - -c Local variables - integer i,j - double precision min,max - integer iretcode - - -c Check if local_move_init was called. This assumes that it -c would not be 1 if not explicitely initialized - if (init_called.ne.1) then - write(6,*)' *** local_move_init not called!!!' - stop - endif - -c Quick check for crazy range - if (n_start.gt.n_end .or. n_start.lt.1 .or. n_end.gt.nres) then - write(6,'(a,i3,a,i3)') - + ' *** Cannot make local move between n_start = ', - + n_start,' and n_end = ',n_end - return - endif - -c Take care of end residues first... - if (n_start.eq.1) then -c Move residue 1 (completely random) - theta(3)=ran_number(min_theta,max_theta) - phi(4)=ran_number(-PI,PI) - i=2 - else - i=n_start - endif - if (n_end.eq.nres) then -c Move residue nres (completely random) - theta(nres)=ran_number(min_theta,max_theta) - phi(nres)=ran_number(-PI,PI) - j=nres-1 - else - j=n_end - endif - -c ...then go through all other residues one by one -c Start from the two extremes and converge - call chainbuild - do while (i.le.j) - min=PHImin - max=PHImax -c$$$c Move the first two residues by less than the others -c$$$ if (i-n_start.lt.3) then -c$$$ if (i-n_start.eq.0) then -c$$$ min=0.4*PHImin -c$$$ max=0.4*PHImax -c$$$ else if (i-n_start.eq.1) then -c$$$ min=0.8*PHImin -c$$$ max=0.8*PHImax -c$$$ else if (i-n_start.eq.2) then -c$$$ min=PHImin -c$$$ max=PHImax -c$$$ endif -c$$$ endif - -c The actual move, on residue i - iretcode=move_res(min,max,i) ! Discard iretcode - i=i+1 - - if (i.le.j) then - min=PHImin - max=PHImax -c$$$c Move the last two residues by less than the others -c$$$ if (n_end-j.lt.3) then -c$$$ if (n_end-j.eq.0) then -c$$$ min=0.4*PHImin -c$$$ max=0.4*PHImax -c$$$ else if (n_end-j.eq.1) then -c$$$ min=0.8*PHImin -c$$$ max=0.8*PHImax -c$$$ else if (n_end-j.eq.2) then -c$$$ min=PHImin -c$$$ max=PHImax -c$$$ endif -c$$$ endif - -c The actual move, on residue j - iretcode=move_res(min,max,j) ! Discard iretcode - j=j-1 - endif - enddo - - call int_from_cart(.false.,.false.) - - return - end - -c------------------------------------------------------------- - - subroutine output_tabs -c Prints out the contents of a_..., b_..., res_... - implicit none - -c Includes - include 'COMMON.GEO' - include 'COMMON.LOCMOVE' - -c Local variables - integer i,j - - - write(6,*)'a_...' - write(6,'(8f7.1)')(a_ang(i)*rad2deg,i=0,a_n-1) - write(6,'(8(2x,3l1,2x))')((a_tab(i,j),i=0,2),j=0,a_n-1) - - write(6,*)'b_...' - write(6,'(4f7.1)')(b_ang(i)*rad2deg,i=0,b_n-1) - write(6,'(4(2x,3l1,2x))')((b_tab(i,j),i=0,2),j=0,b_n-1) - - write(6,*)'res_...' - write(6,'(12f7.1)')(res_ang(i)*rad2deg,i=0,res_n-1) - write(6,'(12(2x,3l1,2x))')((res_tab(0,i,j),i=0,2),j=0,res_n-1) - write(6,'(12(2x,3l1,2x))')((res_tab(1,i,j),i=0,2),j=0,res_n-1) - write(6,'(12(2x,3l1,2x))')((res_tab(2,i,j),i=0,2),j=0,res_n-1) - - return - end - -c------------------------------------------------------------- - - subroutine angles2tab(PHImin,PHImax,n,ang,tab) -c Only uses angles if [0,PI] (but PHImin cannot be 0., -c and PHImax cannot be PI) - implicit none - -c Includes - include 'COMMON.GEO' - -c INPUT arguments - double precision PHImin,PHImax - -c OUTPUT arguments - integer n - double precision ang(0:3) - logical tab(0:2,0:3) - - - if (PHImin .eq. PHImax) then -c Special case with two 010's - n = 2; - ang(0) = -PHImin; - ang(1) = PHImin; - tab(0,0) = .false. - tab(2,0) = .false. - tab(0,1) = .false. - tab(2,1) = .false. - tab(1,0) = .true. - tab(1,1) = .true. - else if (PHImin .eq. PI) then -c Special case with one 010 - n = 1 - ang(0) = PI - tab(0,0) = .false. - tab(2,0) = .false. - tab(1,0) = .true. - else if (PHImax .eq. 0.) then -c Special case with one 010 - n = 1 - ang(0) = 0. - tab(0,0) = .false. - tab(2,0) = .false. - tab(1,0) = .true. - else -c Standard cases - n = 0 - if (PHImin .gt. 0.) then -c Start of range (011) - ang(n) = PHImin - tab(0,n) = .false. - tab(1,n) = .true. - tab(2,n) = .true. -c End of range (110) - ang(n+1) = -PHImin - tab(0,n+1) = .true. - tab(1,n+1) = .true. - tab(2,n+1) = .false. - n = n+2 - endif - if (PHImax .lt. PI) then -c Start of range (011) - ang(n) = -PHImax - tab(0,n) = .false. - tab(1,n) = .true. - tab(2,n) = .true. -c End of range (110) - ang(n+1) = PHImax - tab(0,n+1) = .true. - tab(1,n+1) = .true. - tab(2,n+1) = .false. - n = n+2 - endif - endif - - return - end - -c------------------------------------------------------------- - - subroutine minmax_angles(x,y,z,r,n,ang,tab) -c When solutions do not exist, assume all angles -c are acceptable - i.e., initial geometry must be correct - implicit none - -c Includes - include 'COMMON.GEO' - include 'COMMON.LOCMOVE' - -c Input arguments - double precision x,y,z,r - -c Output arguments - integer n - double precision ang(0:3) - logical tab(0:2,0:3) - -c Local variables - double precision num, denom, phi - double precision Kmin, Kmax - integer i - - - num = x*x + y*y + z*z - denom = x*x + y*y - n = 0 - if (denom .gt. 0.) then - phi = atan2(y,x) - denom = 2.*r*sqrt(denom) - num = num+r*r - Kmin = (num - dmin2)/denom - Kmax = (num - dmax2)/denom - -c Allowed values of K (else all angles are acceptable) -c -1 <= Kmin < 1 -c -1 < Kmax <= 1 - if (Kmin .gt. 1. .or. abs(Kmin-1.) .lt. small2) then - Kmin = -flag - else if (Kmin .lt. -1. .or. abs(Kmin+1.) .lt. small2) then - Kmin = PI - else - Kmin = acos(Kmin) - endif - - if (Kmax .lt. -1. .or. abs(Kmax+1.) .lt. small2) then - Kmax = flag - else if (Kmax .gt. 1. .or. abs(Kmax-1.) .lt. small2) then - Kmax = 0. - else - Kmax = acos(Kmax) - endif - - if (Kmax .lt. Kmin) Kmax = Kmin - - call angles2tab(Kmin, Kmax, n, ang, tab) - -c Add phi and check that angles are within range (-PI,PI] - do i=0,n-1 - ang(i) = ang(i)+phi - if (ang(i) .le. -PI) then - ang(i) = ang(i)+2.*PI - else if (ang(i) .gt. PI) then - ang(i) = ang(i)-2.*PI - endif - enddo - endif - - return - end - -c------------------------------------------------------------- - - subroutine construct_tab -c Take a_... and b_... values and produces the results res_... -c x_ang are assumed to be all different (diff > small) -c x_tab(1,i) must be 1 for all i (i.e., all x_ang are acceptable) - implicit none - -c Includes - include 'COMMON.LOCMOVE' - -c Local variables - integer n_max,i,j,index - logical done - double precision phi - - - n_max = a_n + b_n - if (n_max .eq. 0) then - res_n = 0 - return - endif - - do i=0,n_max-1 - do j=0,1 - res_tab(j,0,i) = .true. - res_tab(j,2,i) = .true. - res_tab(j,1,i) = .false. - enddo - enddo - - index = 0 - phi = -flag - done = .false. - do while (.not.done) - res_ang(index) = flag - -c Check a first... - do i=0,a_n-1 - if ((a_ang(i)-phi).gt.small .and. - + a_ang(i) .lt. res_ang(index)) then -c Found a lower angle - res_ang(index) = a_ang(i) -c Copy the values from a_tab into res_tab(0,,) - res_tab(0,0,index) = a_tab(0,i) - res_tab(0,1,index) = a_tab(1,i) - res_tab(0,2,index) = a_tab(2,i) -c Set default values for res_tab(1,,) - res_tab(1,0,index) = .true. - res_tab(1,1,index) = .false. - res_tab(1,2,index) = .true. - else if (abs(a_ang(i)-res_ang(index)).lt.small) then -c Found an equal angle (can only be equal to a b_ang) - res_tab(0,0,index) = a_tab(0,i) - res_tab(0,1,index) = a_tab(1,i) - res_tab(0,2,index) = a_tab(2,i) - endif - enddo -c ...then check b - do i=0,b_n-1 - if ((b_ang(i)-phi).gt.small .and. - + b_ang(i) .lt. res_ang(index)) then -c Found a lower angle - res_ang(index) = b_ang(i) -c Copy the values from b_tab into res_tab(1,,) - res_tab(1,0,index) = b_tab(0,i) - res_tab(1,1,index) = b_tab(1,i) - res_tab(1,2,index) = b_tab(2,i) -c Set default values for res_tab(0,,) - res_tab(0,0,index) = .true. - res_tab(0,1,index) = .false. - res_tab(0,2,index) = .true. - else if (abs(b_ang(i)-res_ang(index)).lt.small) then -c Found an equal angle (can only be equal to an a_ang) - res_tab(1,0,index) = b_tab(0,i) - res_tab(1,1,index) = b_tab(1,i) - res_tab(1,2,index) = b_tab(2,i) - endif - enddo - - if (res_ang(index) .eq. flag) then - res_n = index - done = .true. - else if (index .eq. n_max-1) then - res_n = n_max - done = .true. - else - phi = res_ang(index) ! Store previous angle - index = index+1 - endif - enddo - -c Fill the gaps -c First a... - index = 0 - if (a_n .gt. 0) then - do while (.not.res_tab(0,1,index)) - index=index+1 - enddo - done = res_tab(0,2,index) - do i=index+1,res_n-1 - if (res_tab(0,1,i)) then - done = res_tab(0,2,i) - else - res_tab(0,0,i) = done - res_tab(0,1,i) = done - res_tab(0,2,i) = done - endif - enddo - done = res_tab(0,0,index) - do i=index-1,0,-1 - if (res_tab(0,1,i)) then - done = res_tab(0,0,i) - else - res_tab(0,0,i) = done - res_tab(0,1,i) = done - res_tab(0,2,i) = done - endif - enddo - else - do i=0,res_n-1 - res_tab(0,0,i) = .true. - res_tab(0,1,i) = .true. - res_tab(0,2,i) = .true. - enddo - endif -c ...then b - index = 0 - if (b_n .gt. 0) then - do while (.not.res_tab(1,1,index)) - index=index+1 - enddo - done = res_tab(1,2,index) - do i=index+1,res_n-1 - if (res_tab(1,1,i)) then - done = res_tab(1,2,i) - else - res_tab(1,0,i) = done - res_tab(1,1,i) = done - res_tab(1,2,i) = done - endif - enddo - done = res_tab(1,0,index) - do i=index-1,0,-1 - if (res_tab(1,1,i)) then - done = res_tab(1,0,i) - else - res_tab(1,0,i) = done - res_tab(1,1,i) = done - res_tab(1,2,i) = done - endif - enddo - else - do i=0,res_n-1 - res_tab(1,0,i) = .true. - res_tab(1,1,i) = .true. - res_tab(1,2,i) = .true. - enddo - endif - -c Finally fill the last row with AND operation - do i=0,res_n-1 - do j=0,2 - res_tab(2,j,i) = (res_tab(0,j,i) .and. res_tab(1,j,i)) - enddo - enddo - - return - end - -c------------------------------------------------------------- - - subroutine construct_ranges(phi_n,phi_start,phi_end) -c Given the data in res_..., construct a table of -c min/max allowed angles - implicit none - -c Includes - include 'COMMON.GEO' - include 'COMMON.LOCMOVE' - -c Output arguments - integer phi_n - double precision phi_start(0:11),phi_end(0:11) - -c Local variables - logical done - integer index - - - if (res_n .eq. 0) then -c Any move is allowed - phi_n = 1 - phi_start(0) = -PI - phi_end(0) = PI - else - phi_n = 0 - index = 0 - done = .false. - do while (.not.done) -c Find start of range (01x) - done = .false. - do while (.not.done) - if (res_tab(2,0,index).or.(.not.res_tab(2,1,index))) then - index=index+1 - else - done = .true. - phi_start(phi_n) = res_ang(index) - endif - if (index .eq. res_n) done = .true. - enddo -c If a start was found (index < res_n), find the end of range (x10) -c It may not be found without wrapping around - if (index .lt. res_n) then - done = .false. - do while (.not.done) - if ((.not.res_tab(2,1,index)).or.res_tab(2,2,index)) then - index=index+1 - else - done = .true. - endif - if (index .eq. res_n) done = .true. - enddo - if (index .lt. res_n) then -c Found the end of the range - phi_end(phi_n) = res_ang(index) - phi_n=phi_n+1 - index=index+1 - if (index .eq. res_n) then - done = .true. - else - done = .false. - endif - else -c Need to wrap around - done = .true. - phi_end(phi_n) = flag - endif - endif - enddo -c Take care of the last one if need to wrap around - if (phi_end(phi_n) .eq. flag) then - index = 0 - do while ((.not.res_tab(2,1,index)).or.res_tab(2,2,index)) - index=index+1 - enddo - phi_end(phi_n) = res_ang(index) + 2.*PI - phi_n=phi_n+1 - endif - endif - - return - end - -c------------------------------------------------------------- - - subroutine fix_no_moves(phi) - implicit none - -c Includes - include 'COMMON.GEO' - include 'COMMON.LOCMOVE' - -c Output arguments - double precision phi - -c Local variables - integer index - double precision diff,temp - - -c Look for first 01x in gammas (there MUST be at least one) - diff = flag - index = 0 - do while (res_tab(1,0,index) .or. (.not.res_tab(1,1,index))) - index=index+1 - enddo - if (res_ang(index) .le. 0.D0) then ! Make sure it's from PHImax -c Try to increase PHImax - if (index .gt. 0) then - phi = res_ang(index-1) - diff = abs(res_ang(index) - res_ang(index-1)) - endif -c Look for last (corresponding) x10 - index = res_n - 1 - do while ((.not.res_tab(1,1,index)) .or. res_tab(1,2,index)) - index=index-1 - enddo - if (index .lt. res_n-1) then - temp = abs(res_ang(index) - res_ang(index+1)) - if (temp .lt. diff) then - phi = res_ang(index+1) - diff = temp - endif - endif - endif - -c If increasing PHImax didn't work, decreasing PHImin -c will (with one exception) -c Look for first x10 (there MUST be at least one) - index = 0 - do while ((.not.res_tab(1,1,index)) .or. res_tab(1,2,index)) - index=index+1 - enddo - if (res_ang(index) .lt. 0.D0) then ! Make sure it's from PHImin -c Try to decrease PHImin - if (index .lt. res_n-1) then - temp = abs(res_ang(index) - res_ang(index+1)) - if (res_ang(index+1) .le. 0.D0 .and. temp .lt. diff) then - phi = res_ang(index+1) - diff = temp - endif - endif -c Look for last (corresponding) 01x - index = res_n - 1 - do while (res_tab(1,0,index) .or. (.not.res_tab(1,1,index))) - index=index-1 - enddo - if (index .gt. 0) then - temp = abs(res_ang(index) - res_ang(index-1)) - if (res_ang(index-1) .ge. 0.D0 .and. temp .lt. diff) then - phi = res_ang(index-1) - diff = temp - endif - endif - endif - -c If it still didn't work, it must be PHImax == 0. or PHImin == PI - if (diff .eq. flag) then - index = 0 - if (res_tab(index,1,0) .or. (.not.res_tab(index,1,1)) .or. - + res_tab(index,1,2)) index = res_n - 1 -c This MUST work at this point - if (index .eq. 0) then - phi = res_ang(1) - else - phi = res_ang(index - 1) - endif - endif - - return - end - -c------------------------------------------------------------- - - integer function move_res(PHImin,PHImax,i_move) -c Moves residue i_move (in array c), leaving everything else fixed -c Starting geometry is not checked, it should be correct! -c R(,i_move) is the only residue that will move, but must have -c 1 < i_move < nres (i.e., cannot move ends) -c Whether any output is done is controlled by locmove_output -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.LOCMOVE' - -c External functions - double precision ran_number - external ran_number - -c Input arguments - double precision PHImin,PHImax - integer i_move - -c RETURN VALUES: -c 0: move successfull -c 1: Dmin or Dmax had to be modified -c 2: move failed - check your input geometry - - -c Local variables - double precision X(0:2),Y(0:2),Z(0:2),Orig(0:2) - double precision P(0:2) - logical no_moves,done - integer index,i,j - double precision phi,temp,radius - double precision phi_start(0:11), phi_end(0:11) - integer phi_n - -c Set up the coordinate system - do i=0,2 - Orig(i)=0.5*(c(i+1,i_move-1)+c(i+1,i_move+1)) ! Position of origin - enddo - - do i=0,2 - Z(i)=c(i+1,i_move+1)-c(i+1,i_move-1) - enddo - temp=sqrt(Z(0)*Z(0)+Z(1)*Z(1)+Z(2)*Z(2)) - do i=0,2 - Z(i)=Z(i)/temp - enddo - - do i=0,2 - X(i)=c(i+1,i_move)-Orig(i) - enddo -c radius is the radius of the circle on which c(,i_move) can move - radius=sqrt(X(0)*X(0)+X(1)*X(1)+X(2)*X(2)) - do i=0,2 - X(i)=X(i)/radius - enddo - - Y(0)=Z(1)*X(2)-X(1)*Z(2) - Y(1)=X(0)*Z(2)-Z(0)*X(2) - Y(2)=Z(0)*X(1)-X(0)*Z(1) - -c Calculate min, max angles coming from dmin, dmax to c(,i_move-2) - if (i_move.gt.2) then - do i=0,2 - P(i)=c(i+1,i_move-2)-Orig(i) - enddo - call minmax_angles(P(0)*X(0)+P(1)*X(1)+P(2)*X(2), - + P(0)*Y(0)+P(1)*Y(1)+P(2)*Y(2), - + P(0)*Z(0)+P(1)*Z(1)+P(2)*Z(2), - + radius,a_n,a_ang,a_tab) - else - a_n=0 - endif - -c Calculate min, max angles coming from dmin, dmax to c(,i_move+2) - if (i_move.lt.nres-2) then - do i=0,2 - P(i)=c(i+1,i_move+2)-Orig(i) - enddo - call minmax_angles(P(0)*X(0)+P(1)*X(1)+P(2)*X(2), - + P(0)*Y(0)+P(1)*Y(1)+P(2)*Y(2), - + P(0)*Z(0)+P(1)*Z(1)+P(2)*Z(2), - + radius,b_n,b_ang,b_tab) - else - b_n=0 - endif - -c Construct the resulting table for alpha and beta - call construct_tab() - - if (locmove_output) then - print *,'ALPHAS & BETAS TABLE' - call output_tabs() - endif - -c Check that there is at least one possible move - no_moves = .true. - if (res_n .eq. 0) then - no_moves = .false. - else - index = 0 - do while ((index .lt. res_n) .and. no_moves) - if (res_tab(2,1,index)) no_moves = .false. - index=index+1 - enddo - endif - if (no_moves) then - if (locmove_output) print *,' *** Cannot move anywhere' - move_res=2 - return - endif - -c Transfer res_... into a_... - a_n = 0 - do i=0,res_n-1 - if ( (res_tab(2,0,i).neqv.res_tab(2,1,i)) .or. - + (res_tab(2,0,i).neqv.res_tab(2,2,i)) ) then - a_ang(a_n) = res_ang(i) - do j=0,2 - a_tab(j,a_n) = res_tab(2,j,i) - enddo - a_n=a_n+1 - endif - enddo - -c Check that the PHI's are within [0,PI] - if (PHImin .lt. 0. .or. abs(PHImin) .lt. small) PHImin = -flag - if (PHImin .gt. PI .or. abs(PHImin-PI) .lt. small) PHImin = PI - if (PHImax .gt. PI .or. abs(PHImax-PI) .lt. small) PHImax = flag - if (PHImax .lt. 0. .or. abs(PHImax) .lt. small) PHImax = 0. - if (PHImax .lt. PHImin) PHImax = PHImin -c Calculate min and max angles coming from PHImin and PHImax, -c and put them in b_... - call angles2tab(PHImin, PHImax, b_n, b_ang, b_tab) -c Construct the final table - call construct_tab() - - if (locmove_output) then - print *,'FINAL TABLE' - call output_tabs() - endif - -c Check that there is at least one possible move - no_moves = .true. - if (res_n .eq. 0) then - no_moves = .false. - else - index = 0 - do while ((index .lt. res_n) .and. no_moves) - if (res_tab(2,1,index)) no_moves = .false. - index=index+1 - enddo - endif - - if (no_moves) then -c Take care of the case where no solution exists... - call fix_no_moves(phi) - if (locmove_output) then - print *,' *** Had to modify PHImin or PHImax' - print *,'phi: ',phi*rad2deg - endif - move_res=1 - else -c ...or calculate the solution -c Construct phi_start/phi_end arrays - call construct_ranges(phi_n, phi_start, phi_end) -c Choose random angle phi in allowed range(s) - temp = 0. - do i=0,phi_n-1 - temp = temp + phi_end(i) - phi_start(i) - enddo - phi = ran_number(phi_start(0),phi_start(0)+temp) - index = 0 - done = .false. - do while (.not.done) - if (phi .lt. phi_end(index)) then - done = .true. - else - index=index+1 - endif - if (index .eq. phi_n) then - done = .true. - else if (.not.done) then - phi = phi + phi_start(index) - phi_end(index-1) - endif - enddo - if (index.eq.phi_n) phi=phi_end(phi_n-1) ! Fix numerical errors - if (phi .gt. PI) phi = phi-2.*PI - - if (locmove_output) then - print *,'ALLOWED RANGE(S)' - do i=0,phi_n-1 - print *,phi_start(i)*rad2deg,phi_end(i)*rad2deg - enddo - print *,'phi: ',phi*rad2deg - endif - move_res=0 - endif - -c Re-use radius as temp variable - temp=radius*cos(phi) - radius=radius*sin(phi) - do i=0,2 - c(i+1,i_move)=Orig(i)+temp*X(i)+radius*Y(i) - enddo - - return - end - -c------------------------------------------------------------- - - subroutine loc_test -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.LOCMOVE' - -c External functions - integer move_res - external move_res - -c Local variables - integer i,j - integer phi_n - double precision phi_start(0:11),phi_end(0:11) - double precision phi - double precision R(0:2,0:5) - - locmove_output=.true. - -c call angles2tab(30.*deg2rad,70.*deg2rad,a_n,a_ang,a_tab) -c call angles2tab(80.*deg2rad,130.*deg2rad,b_n,b_ang,b_tab) -c call minmax_angles(0.D0,3.8D0,0.D0,3.8D0,b_n,b_ang,b_tab) -c call construct_tab -c call output_tabs - -c call construct_ranges(phi_n,phi_start,phi_end) -c do i=0,phi_n-1 -c print *,phi_start(i)*rad2deg,phi_end(i)*rad2deg -c enddo - -c call fix_no_moves(phi) -c print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg - - R(0,0)=0.D0 - R(1,0)=0.D0 - R(2,0)=0.D0 - R(0,1)=0.D0 - R(1,1)=-cos(28.D0*deg2rad) - R(2,1)=-0.5D0-sin(28.D0*deg2rad) - R(0,2)=0.D0 - R(1,2)=0.D0 - R(2,2)=-0.5D0 - R(0,3)=cos(30.D0*deg2rad) - R(1,3)=0.D0 - R(2,3)=0.D0 - R(0,4)=0.D0 - R(1,4)=0.D0 - R(2,4)=0.5D0 - R(0,5)=0.D0 - R(1,5)=cos(26.D0*deg2rad) - R(2,5)=0.5D0+sin(26.D0*deg2rad) - do i=1,5 - do j=0,2 - R(j,i)=vbl*R(j,i) - enddo - enddo -c i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) - imov=nnt - i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov) - print *,'RETURNED ',i - print *,(R(i,3)/vbl,i=0,2) - - return - end - -c------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/map.f b/source/unres/src_MD-restraints-PM/map.f deleted file mode 100644 index 9dbe64e..0000000 --- a/source/unres/src_MD-restraints-PM/map.f +++ /dev/null @@ -1,90 +0,0 @@ - subroutine map - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MAP' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.CONTROL' - include 'COMMON.TORCNSTR' - double precision energia(0:n_ene) - character*5 angid(4) /'PHI','THETA','ALPHA','OMEGA'/ - double precision ang_list(10) - double precision g(maxvar),x(maxvar) - integer nn(10) - write (iout,'(a,i3,a)')'Energy map constructed in the following ', - & nmap,' groups of variables:' - do i=1,nmap - write (iout,'(2a,i3,a,i3)') angid(kang(i)),' of residues ', - & res1(i),' to ',res2(i) - enddo - nmax=nstep(1) - do i=2,nmap - if (nmax.lt.nstep(i)) nmax=nstep(i) - enddo - ntot=nmax**nmap - iii=0 - write (istat,'(1h#,a14,29a15)') (" ",k=1,nmap), - & (ename(print_order(k)),k=1,nprint_ene),"ETOT","GNORM" - do i=0,ntot-1 - ii=i - do j=1,nmap - nn(j)=mod(ii,nmax)+1 - ii=ii/nmax - enddo - do j=1,nmap - if (nn(j).gt.nstep(j)) goto 10 - enddo - iii=iii+1 -Cd write (iout,*) i,iii,(nn(j),j=1,nmap) - do j=1,nmap - ang_list(j)=ang_from(j) - & +(nn(j)-1)*(ang_to(j)-ang_from(j))/nstep(j) - do k=res1(j),res2(j) - goto (1,2,3,4), kang(j) - 1 phi(k)=deg2rad*ang_list(j) - if (minim) phi0(k-res1(j)+1)=deg2rad*ang_list(j) - goto 5 - 2 theta(k)=deg2rad*ang_list(j) - goto 5 - 3 alph(k)=deg2rad*ang_list(j) - goto 5 - 4 omeg(k)=deg2rad*ang_list(j) - 5 continue - enddo ! k - enddo ! j - call chainbuild - call int_from_cart1(.false.) - if (minim) then - call geom_to_var(nvar,x) - call minimize(etot,x,iretcode,nfun) - print *,'SUMSL return code is',iretcode,' eval ',nfun -c call intout - else - call zerograd - call geom_to_var(nvar,x) - endif - call etotal(energia(0)) - etot = energia(0) - nf=1 - nfl=3 - call gradient(nvar,x,nf,g,uiparm,urparm,fdum) - gnorm=0.0d0 - do k=1,nvar - gnorm=gnorm+g(k)**2 - enddo - etot=energia(0) - - gnorm=dsqrt(gnorm) -c write (iout,'(6(1pe15.5))') (ang_list(k),k=1,nmap),etot,gnorm - write (istat,'(30e15.5)') (ang_list(k),k=1,nmap), - & (energia(print_order(ii)),ii=1,nprint_ene),etot,gnorm -c write (iout,*) 'POINT',I,' ANGLES:',(ang_list(k),k=1,nmap) -c call intout -c call enerprint(energia) - 10 continue - enddo ! i - return - end diff --git a/source/unres/src_MD-restraints-PM/matmult.f b/source/unres/src_MD-restraints-PM/matmult.f deleted file mode 100644 index e9257cf..0000000 --- a/source/unres/src_MD-restraints-PM/matmult.f +++ /dev/null @@ -1,18 +0,0 @@ - SUBROUTINE MATMULT(A1,A2,A3) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - DIMENSION A1(3,3),A2(3,3),A3(3,3) - DIMENSION AI3(3,3) - DO 1 I=1,3 - DO 2 J=1,3 - A3IJ=0.0 - DO 3 K=1,3 - 3 A3IJ=A3IJ+A1(I,K)*A2(K,J) - AI3(I,J)=A3IJ - 2 CONTINUE - 1 CONTINUE - DO 4 I=1,3 - DO 4 J=1,3 - 4 A3(I,J)=AI3(I,J) - RETURN - END diff --git a/source/unres/src_MD-restraints-PM/mc.F b/source/unres/src_MD-restraints-PM/mc.F deleted file mode 100644 index 0f39d48..0000000 --- a/source/unres/src_MD-restraints-PM/mc.F +++ /dev/null @@ -1,819 +0,0 @@ - subroutine monte_carlo -C Does Boltzmann and entropic sampling without energy minimization - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' -#ifdef MPL - include 'COMMON.INFO' -#endif - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.CONTACTS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.THREAD' - include 'COMMON.NAMES' - logical accepted,not_done,over,ovrtim,error,lprint - integer MoveType,nbond,nbins - integer conf_comp - double precision RandOrPert - double precision varia(maxvar),elowest,elowest1, - & ehighest,ehighest1,eold - double precision przes(3),obr(3,3) - double precision varold(maxvar) - logical non_conv - integer moves1(-1:MaxMoveType+1,0:MaxProcs-1), - & moves_acc1(-1:MaxMoveType+1,0:MaxProcs-1) -#ifdef MPL - double precision etot_temp,etot_all(0:MaxProcs) - external d_vadd,d_vmin,d_vmax - double precision entropy1(-max_ene:max_ene), - & nhist1(-max_ene:max_ene) - integer nbond_move1(maxres*(MaxProcs+1)), - & nbond_acc1(maxres*(MaxProcs+1)),itemp(2) -#endif - double precision var_lowest(maxvar) - double precision energia(0:n_ene),energia_ave(0:n_ene) -C - write(iout,'(a,i8,2x,a,f10.5)') - & 'pool_read_freq=',pool_read_freq,' pool_fraction=',pool_fraction - open (istat,file=statname) - WhatsUp=0 - indminn=-max_ene - indmaxx=max_ene - facee=1.0D0/(maxacc*delte) -C Number of bins in energy histogram - nbins=e_up/delte-1 - write (iout,*) 'NBINS=',nbins - conste=dlog(facee) -C Read entropy from previous simulations. - if (ent_read) then - read (ientin,*) indminn,indmaxx,emin,emax - print *,'indminn=',indminn,' indmaxx=',indmaxx,' emin=',emin, - & ' emax=',emax - do i=-max_ene,max_ene - entropy(i)=0.0D0 - enddo - read (ientin,*) (ijunk,ejunk,entropy(i),i=indminn,indmaxx) - indmin=indminn - indmax=indmaxx - write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx, - & ' emin=',emin,' emax=',emax - write (iout,'(/a)') 'Initial entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo - endif ! ent_read -C Read the pool of conformations - call read_pool - elowest=1.0D+10 - ehighest=-1.0D+10 -C---------------------------------------------------------------------------- -C Entropy-sampling simulations with continually updated entropy; -C set NSWEEP=1 for Boltzmann sampling. -C Loop thru simulations -C---------------------------------------------------------------------------- - DO ISWEEP=1,NSWEEP -C -C Initialize the IFINISH array. -C -#ifdef MPL - do i=1,nctasks - ifinish(i)=0 - enddo -#endif -c--------------------------------------------------------------------------- -C Initialize counters. -c--------------------------------------------------------------------------- -C Total number of generated confs. - ngen=0 -C Total number of moves. In general this won't be equal to the number of -C attempted moves, because we may want to reject some "bad" confs just by -C overlap check. - nmove=0 -C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,... -C motions. - do i=1,nres - nbond_move(i)=0 - nbond_acc(i)=0 - enddo -C Initialize total and accepted number of moves of various kind. - do i=-1,MaxMoveType - moves(i)=0 - moves_acc(i)=0 - enddo -C Total number of energy evaluations. - neneval=0 - nfun=0 -C---------------------------------------------------------------------------- -C Take a conformation from the pool -C---------------------------------------------------------------------------- - rewind(istat) - write (iout,*) 'emin=',emin,' emax=',emax - if (npool.gt.0) then - ii=iran_num(1,npool) - do i=1,nvar - varia(i)=xpool(i,ii) - enddo - write (iout,*) 'Took conformation',ii,' from the pool energy=', - & epool(ii) - call var_to_geom(nvar,varia) -C Print internal coordinates of the initial conformation - call intout - else if (isweep.gt.1) then - if (eold.lt.emax) then - do i=1,nvar - varia(i)=varold(i) - enddo - else - do i=1,nvar - varia(i)=var_lowest(i) - enddo - endif - call var_to_geom(nvar,varia) - endif -C---------------------------------------------------------------------------- -C Compute and print initial energies. -C---------------------------------------------------------------------------- - nsave=0 - Kwita=0 - WhatsUp=0 - write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep - write (iout,'(/80(1h*)/a)') 'Initial energies:' - call chainbuild - call geom_to_var(nvar,varia) - call etotal(energia(0)) - etot = energia(0) - call enerprint(energia(0)) - if (refstr) then - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes, - & obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - write (iout,'(a,f8.3,a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order',co - write (istat,'(i10,16(1pe14.5))') 0, - & (energia(print_order(i)),i=1,nprint_ene), - & etot,rms,frac,co - else - write (istat,'(i10,14(1pe14.5))') 0, - & (energia(print_order(i)),i=1,nprint_ene),etot - endif -c close(istat) - neneval=neneval+1 - if (.not. ent_read) then -C Initialize the entropy array -#ifdef MPL -C Collect total energies from other processors. - etot_temp=etot - etot_all(0)=etot - call mp_gather(etot_temp,etot_all,8,MasterID,cgGroupID) - if (MyID.eq.MasterID) then -C Get the lowest and the highest energy. - print *,'MASTER: etot_temp: ',(etot_all(i),i=0,nprocs-1), - & ' emin=',emin,' emax=',emax - emin=1.0D10 - emax=-1.0D10 - do i=0,nprocs - if (emin.gt.etot_all(i)) emin=etot_all(i) - if (emax.lt.etot_all(i)) emax=etot_all(i) - enddo - emax=emin+e_up - endif ! MyID.eq.MasterID - etot_all(1)=emin - etot_all(2)=emax - print *,'Processor',MyID,' calls MP_BCAST to send/recv etot_all' - call mp_bcast(etot_all(1),16,MasterID,cgGroupID) - print *,'Processor',MyID,' MP_BCAST to send/recv etot_all ended' - if (MyID.ne.MasterID) then - print *,'Processor:',MyID,etot_all(1),etot_all(2), - & etot_all(1),etot_all(2) - emin=etot_all(1) - emax=etot_all(2) - endif ! MyID.ne.MasterID - write (iout,*) 'After MP_GATHER etot_temp=', - & etot_temp,' emin=',emin -#else - emin=etot - emax=emin+e_up - indminn=0 - indmin=0 -#endif - IF (MULTICAN) THEN -C Multicanonical sampling - start from Boltzmann distribution - do i=-max_ene,max_ene - entropy(i)=(emin+i*delte)*betbol - enddo - ELSE -C Entropic sampling - start from uniform distribution of the density of states - do i=-max_ene,max_ene - entropy(i)=0.0D0 - enddo - ENDIF ! MULTICAN - write (iout,'(/a)') 'Initial entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo - if (isweep.eq.1) then - emax=emin+e_up - indminn=0 - indmin=0 - indmaxx=indminn+nbins - indmax=indmaxx - endif ! isweep.eq.1 - endif ! .not. ent_read -#ifdef MPL - call recv_stop_sig(Kwita) - if (whatsup.eq.1) then - call send_stop_sig(-2) - not_done=.false. - else if (whatsup.le.-2) then - not_done=.false. - else if (whatsup.eq.2) then - not_done=.false. - else - not_done=.true. - endif -#else - not_done=.true. -#endif - write (iout,'(/80(1h*)/20x,a/80(1h*))') - & 'Enter Monte Carlo procedure.' - close(igeom) - call briefout(0,etot) - do i=1,nvar - varold(i)=varia(i) - enddo - eold=etot - call entropia(eold,sold,indeold) -C NACC is the counter for the accepted conformations of a given processor - nacc=0 -C NACC_TOT counts the total number of accepted conformations - nacc_tot=0 -C Main loop. -c---------------------------------------------------------------------------- -C Zero out average energies - do i=0,n_ene - energia_ave(i)=0.0d0 - enddo -C Initialize energy histogram - do i=-max_ene,max_ene - nhist(i)=0.0D0 - enddo ! i -C Zero out iteration counter. - it=0 - do j=1,nvar - varold(j)=varia(j) - enddo -C Begin MC iteration loop. - do while (not_done) - it=it+1 -C Initialize local counter. - ntrial=0 ! # of generated non-overlapping confs. - noverlap=0 ! # of overlapping confs. - accepted=.false. - do while (.not. accepted .and. WhatsUp.eq.0 .and. Kwita.eq.0) - ntrial=ntrial+1 -C Retrieve the angles of previously accepted conformation - do j=1,nvar - varia(j)=varold(j) - enddo - call var_to_geom(nvar,varia) -C Rebuild the chain. - call chainbuild - MoveType=0 - nbond=0 - lprint=.true. -C Decide whether to take a conformation from the pool or generate/perturb one -C randomly - from_pool=ran_number(0.0D0,1.0D0) - if (npool.gt.0 .and. from_pool.lt.pool_fraction) then -C Throw a dice to choose the conformation from the pool - ii=iran_num(1,npool) - do i=1,nvar - varia(i)=xpool(i,ii) - enddo - call var_to_geom(nvar,varia) - call chainbuild -cd call intout -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a,i3,a,f10.5)') - & 'Try conformation',ii,' from the pool energy=',epool(ii) - MoveType=-1 - moves(-1)=moves(-1)+1 - else -C Decide whether to generate a random conformation or perturb the old one - RandOrPert=ran_number(0.0D0,1.0D0) - if (RandOrPert.gt.RanFract) then - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a)') 'Perturbation-generated conformation.' - call perturb(error,lprint,MoveType,nbond,0.1D0) - if (error) goto 20 - if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then - write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=', - & MoveType,' returned from PERTURB.' - goto 20 - endif - call chainbuild - else - MoveType=0 - moves(0)=moves(0)+1 - nstart_grow=iran_num(3,nres) - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(2a,i3)') 'Random-generated conformation', - & ' - chain regrown from residue',nstart_grow - call gen_rand_conf(nstart_grow,*30) - endif - call geom_to_var(nvar,varia) - endif ! pool -Cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - ngen=ngen+1 - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a,i5,a,i10,a,i10)') - & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (*,'(a,i5,a,i10,a,i10)') - & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen - call etotal(energia(0)) - etot = energia(0) - neneval=neneval+1 -cd call enerprint(energia(0)) -cd write(iout,*)'it=',it,' etot=',etot - if (etot-elowest.gt.overlap_cut) then - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a,i5,a,1pe14.5)') 'Iteration',it, - & ' Overlap detected in the current conf.; energy is',etot - accepted=.false. - noverlap=noverlap+1 - if (noverlap.gt.maxoverlap) then - write (iout,'(a)') 'Too many overlapping confs.' - goto 20 - endif - else -C-------------------------------------------------------------------------- -C... Acceptance test -C-------------------------------------------------------------------------- - accepted=.false. - if (WhatsUp.eq.0) - & call accept_mc(it,etot,eold,scur,sold,varia,varold,accepted) - if (accepted) then - nacc=nacc+1 - nacc_tot=nacc_tot+1 - if (elowest.gt.etot) then - elowest=etot - do i=1,nvar - var_lowest(i)=varia(i) - enddo - endif - if (ehighest.lt.etot) ehighest=etot - moves_acc(MoveType)=moves_acc(MoveType)+1 - if (MoveType.eq.1) then - nbond_acc(nbond)=nbond_acc(nbond)+1 - endif -C Compare with reference structure. - if (refstr) then - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup), - & nsup,przes,obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - endif ! refstr -C -C Periodically save average energies and confs. -C - do i=0,n_ene - energia_ave(i)=energia_ave(i)+energia(i) - enddo - moves(MaxMoveType+1)=nmove - moves_acc(MaxMoveType+1)=nacc - IF ((it/save_frequency)*save_frequency.eq.it) THEN - do i=0,n_ene - energia_ave(i)=energia_ave(i)/save_frequency - enddo - etot_ave=energia_ave(0) -C#ifdef AIX -C open (istat,file=statname,position='append') -C#else -C open (istat,file=statname,access='append') -Cendif - if (print_mc.gt.0) - & write (iout,'(80(1h*)/20x,a,i20)') - & 'Iteration #',it - if (refstr .and. print_mc.gt.0) then - write (iout,'(a,f8.3,a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order:',co - endif - if (print_stat) then - if (refstr) then - write (istat,'(i10,10(1pe14.5))') it, - & (energia_ave(print_order(i)),i=1,nprint_ene), - & etot_ave,rms_ave,frac_ave - else - write (istat,'(i10,10(1pe14.5))') it, - & (energia_ave(print_order(i)),i=1,nprint_ene), - & etot_ave - endif - endif -c close(istat) - if (print_mc.gt.0) - & call statprint(nacc,nfun,iretcode,etot,elowest) -C Print internal coordinates. - if (print_int) call briefout(nacc,etot) - do i=0,n_ene - energia_ave(i)=0.0d0 - enddo - ENDIF ! ( (it/save_frequency)*save_frequency.eq.it) -C Update histogram - inde=icialosc((etot-emin)/delte) - nhist(inde)=nhist(inde)+1.0D0 -#ifdef MPL - if ( (it/message_frequency)*message_frequency.eq.it - & .and. (MyID.ne.MasterID) ) then - call recv_stop_sig(Kwita) - call send_MCM_info(message_frequency) - endif -#endif -C Store the accepted conf. and its energy. - eold=etot - sold=scur - do i=1,nvar - varold(i)=varia(i) - enddo -#ifdef MPL - if (Kwita.eq.0) call recv_stop_sig(kwita) -#endif - endif ! accepted - endif ! overlap -#ifdef MPL - if (MyID.eq.MasterID .and. - & (it/message_frequency)*message_frequency.eq.it) then - call receive_MC_info - if (nacc_tot.ge.maxacc) accepted=.true. - endif -#endif -C if ((ntrial.gt.maxtrial_iter -C & .or. (it/pool_read_freq)*pool_read_freq.eq.it) -C & .and. npool.gt.0) then -C Take a conformation from the pool -C ii=iran_num(1,npool) -C do i=1,nvar -C varold(i)=xpool(i,ii) -C enddo -C if (ntrial.gt.maxtrial_iter) -C & write (iout,*) 'Iteration',it,' max. # of trials exceeded.' -C write (iout,*) -C & 'Take conformation',ii,' from the pool energy=',epool(ii) -C if (print_mc.gt.2) -C & write (iout,'(10f8.3)') (rad2deg*varold(i),i=1,nvar) -C ntrial=0 -C eold=epool(ii) -C call entropia(eold,sold,indeold) -C accepted=.true. -C endif ! (ntrial.gt.maxtrial_iter .and. npool.gt.0) - 30 continue - enddo ! accepted -#ifdef MPL - if (MyID.eq.MasterID .and. - & (it/message_frequency)*message_frequency.eq.it) then - call receive_MC_info - endif - if (Kwita.eq.0) call recv_stop_sig(kwita) -#endif - if (ovrtim()) WhatsUp=-1 -cd write (iout,*) 'WhatsUp=',WhatsUp,' Kwita=',Kwita - not_done = (nacc_tot.lt.maxacc) .and. (WhatsUp.eq.0) - & .and. (Kwita.eq.0) -cd write (iout,*) 'not_done=',not_done -#ifdef MPL - if (Kwita.lt.0) then - print *,'Processor',MyID, - & ' has received STOP signal =',Kwita,' in EntSamp.' -cd print *,'not_done=',not_done - if (Kwita.lt.-1) WhatsUp=Kwita - if (MyID.ne.MasterID) call send_MCM_info(-1) - else if (nacc_tot.ge.maxacc) then - print *,'Processor',MyID,' calls send_stop_sig,', - & ' because a sufficient # of confs. have been collected.' -cd print *,'not_done=',not_done - call send_stop_sig(-1) - if (MyID.ne.MasterID) call send_MCM_info(-1) - else if (WhatsUp.eq.-1) then - print *,'Processor',MyID, - & ' calls send_stop_sig because of timeout.' -cd print *,'not_done=',not_done - call send_stop_sig(-2) - if (MyID.ne.MasterID) call send_MCM_info(-1) - endif -#endif - enddo ! not_done - -C----------------------------------------------------------------- -C... Construct energy histogram & update entropy -C----------------------------------------------------------------- - go to 21 - 20 WhatsUp=-3 -#ifdef MPL - write (iout,*) 'Processor',MyID, - & ' is broadcasting ERROR-STOP signal.' - write (*,*) 'Processor',MyID, - & ' is broadcasting ERROR-STOP signal.' - call send_stop_sig(-3) - if (MyID.ne.MasterID) call send_MCM_info(-1) -#endif - 21 continue - write (iout,'(/a)') 'Energy histogram' - do i=-100,100 - write (iout,'(i5,2f20.5)') i,emin+i*delte,nhist(i) - enddo -#ifdef MPL -C Wait until every processor has sent complete MC info. - if (MyID.eq.MasterID) then - not_done=.true. - do while (not_done) -C write (*,*) 'The IFINISH array:' -C write (*,*) (ifinish(i),i=1,nctasks) - not_done=.false. - do i=2,nctasks - not_done=not_done.or.(ifinish(i).ge.0) - enddo - if (not_done) call receive_MC_info - enddo - endif -C Make collective histogram from the work of all processors. - msglen=(2*max_ene+1)*8 - print *, - & 'Processor',MyID,' calls MP_REDUCE to send/receive histograms', - & ' msglen=',msglen - call mp_reduce(nhist,nhist1,msglen,MasterID,d_vadd, - & cgGroupID) - print *,'Processor',MyID,' MP_REDUCE accomplished for histogr.' - do i=-max_ene,max_ene - nhist(i)=nhist1(i) - enddo -C Collect min. and max. energy - print *, - &'Processor',MyID,' calls MP_REDUCE to send/receive energy borders' - call mp_reduce(elowest,elowest1,8,MasterID,d_vmin,cgGroupID) - call mp_reduce(ehighest,ehighest1,8,MasterID,d_vmax,cgGroupID) - print *,'Processor',MyID,' MP_REDUCE accomplished for energies.' - IF (MyID.eq.MasterID) THEN - elowest=elowest1 - ehighest=ehighest1 -#endif - write (iout,'(a,i10)') '# of accepted confs:',nacc_tot - write (iout,'(a,f10.5,a,f10.5)') 'Lowest energy:',elowest, - & ' Highest energy',ehighest - indmin=icialosc((elowest-emin)/delte) - imdmax=icialosc((ehighest-emin)/delte) - if (indmin.lt.indminn) then - emax=emin+indmin*delte+e_up - indmaxx=indmin+nbins - indminn=indmin - endif - if (.not.ent_read) ent_read=.true. - write(iout,*)'indminn=',indminn,' indmaxx=',indmaxx -C Update entropy (density of states) - do i=indmin,indmax - if (nhist(i).gt.0) then - entropy(i)=entropy(i)+dlog(nhist(i)+0.0D0) - endif - enddo - write (iout,'(/80(1h*)/a,i2/80(1h*)/)') - & 'End of macroiteration',isweep - write (iout,'(a,f10.5,a,f10.5)') 'Elowest=',elowest, - & ' Ehighest=',ehighest - write (iout,'(/a)') 'Energy histogram' - do i=indminn,indmaxx - write (iout,'(i5,2f20.5)') i,emin+i*delte,nhist(i) - enddo - write (iout,'(/a)') 'Entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f20.5)') i,emin+i*delte,entropy(i) - enddo -C----------------------------------------------------------------- -C... End of energy histogram construction -C----------------------------------------------------------------- -#ifdef MPL - ELSE - if (.not. ent_read) ent_read=.true. - ENDIF ! MyID .eq. MaterID - if (MyID.eq.MasterID) then - itemp(1)=indminn - itemp(2)=indmaxx - endif - print *,'before mp_bcast processor',MyID,' indminn=',indminn, - & ' indmaxx=',indmaxx,' itemp=',itemp(1),itemp(2) - call mp_bcast(itemp(1),8,MasterID,cgGroupID) - call mp_bcast(emax,8,MasterID,cgGroupID) - print *,'after mp_bcast processor',MyID,' indminn=',indminn, - & ' indmaxx=',indmaxx,' itemp=',itemp(1),itemp(2) - if (MyID .ne. MasterID) then - indminn=itemp(1) - indmaxx=itemp(2) - endif - msglen=(indmaxx-indminn+1)*8 - print *,'processor',MyID,' calling mp_bcast msglen=',msglen, - & ' indminn=',indminn,' indmaxx=',indmaxx,' isweep=',isweep - call mp_bcast(entropy(indminn),msglen,MasterID,cgGroupID) - IF(MyID.eq.MasterID .and. .not. ovrtim() .and. WhatsUp.ge.0)THEN - open (ientout,file=entname,status='unknown') - write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax - do i=indminn,indmaxx - write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i) - enddo - close(ientout) - ELSE - write (iout,*) 'Received from master:' - write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx, - & ' emin=',emin,' emax=',emax - write (iout,'(/a)') 'Entropy' - do i=indminn,indmaxx - write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i) - enddo - ENDIF ! MyID.eq.MasterID - print *,'Processor',MyID,' calls MP_GATHER' - call mp_gather(nbond_move,nbond_move1,4*Nbm,MasterID, - & cgGroupID) - call mp_gather(nbond_acc,nbond_acc1,4*Nbm,MasterID, - & cgGroupID) - print *,'Processor',MyID,' MP_GATHER call accomplished' - if (MyID.eq.MasterID) then - - write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:' - call statprint(nacc_tot,nfun,iretcode,etot,elowest) - write (iout,'(a)') - & 'Statistics of multiple-bond motions. Total motions:' - write (iout,'(8i10)') (nbond_move(i),i=1,Nbm) - write (iout,'(a)') 'Accepted motions:' - write (iout,'(8i10)') (nbond_acc(i),i=1,Nbm) - - write (iout,'(a)') - & 'Statistics of multi-bond moves of respective processors:' - do iproc=1,Nprocs-1 - do i=1,Nbm - ind=iproc*nbm+i - nbond_move(i)=nbond_move(i)+nbond_move1(ind) - nbond_acc(i)=nbond_acc(i)+nbond_acc1(ind) - enddo - enddo - do iproc=0,NProcs-1 - write (iout,*) 'Processor',iproc,' nbond_move:', - & (nbond_move1(iproc*nbm+i),i=1,Nbm), - & ' nbond_acc:',(nbond_acc1(iproc*nbm+i),i=1,Nbm) - enddo - endif - call mp_gather(moves,moves1,4*(MaxMoveType+3),MasterID, - & cgGroupID) - call mp_gather(moves_acc,moves_acc1,4*(MaxMoveType+3), - & MasterID,cgGroupID) - if (MyID.eq.MasterID) then - do iproc=1,Nprocs-1 - do i=-1,MaxMoveType+1 - moves(i)=moves(i)+moves1(i,iproc) - moves_acc(i)=moves_acc(i)+moves_acc1(i,iproc) - enddo - enddo - nmove=0 - do i=0,MaxMoveType+1 - nmove=nmove+moves(i) - enddo - do iproc=0,NProcs-1 - write (iout,*) 'Processor',iproc,' moves', - & (moves1(i,iproc),i=0,MaxMoveType+1), - & ' moves_acc:',(moves_acc1(i,iproc),i=0,MaxMoveType+1) - enddo - endif -#else - open (ientout,file=entname,status='unknown') - write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax - do i=indminn,indmaxx - write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i) - enddo - close(ientout) -#endif - write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:' - call statprint(nacc_tot,nfun,iretcode,etot,elowest) - write (iout,'(a)') - & 'Statistics of multiple-bond motions. Total motions:' - write (iout,'(8i10)') (nbond_move(i),i=1,Nbm) - write (iout,'(a)') 'Accepted motions:' - write (iout,'(8i10)') (nbond_acc(i),i=1,Nbm) - if (ovrtim() .or. WhatsUp.lt.0) return - -C--------------------------------------------------------------------------- - ENDDO ! ISWEEP -C--------------------------------------------------------------------------- - - runtime=tcpu() - - if (isweep.eq.nsweep .and. it.ge.maxacc) - &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.' - return - end -c------------------------------------------------------------------------------ - subroutine accept_mc(it,ecur,eold,scur,sold,x,xold,accepted) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' -#ifdef MPL - include 'COMMON.INFO' -#endif - include 'COMMON.GEO' - double precision ecur,eold,xx,ran_number,bol - double precision x(maxvar),xold(maxvar) - logical accepted -C Check if the conformation is similar. -cd write (iout,*) 'Enter ACCEPTING' -cd write (iout,*) 'Old PHI angles:' -cd write (iout,*) (rad2deg*xold(i),i=1,nphi) -cd write (iout,*) 'Current angles' -cd write (iout,*) (rad2deg*x(i),i=1,nphi) -cd ddif=dif_ang(nphi,x,xold) -cd write (iout,*) 'Angle norm:',ddif -cd write (iout,*) 'ecur=',ecur,' emax=',emax - if (ecur.gt.emax) then - accepted=.false. - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a)') 'Conformation rejected as too high in energy' - return - endif -C Else evaluate the entropy of the conf and compare it with that of the previous -C one. - call entropia(ecur,scur,indecur) -cd print *,'Processor',MyID,' ecur=',ecur,' indecur=',indecur, -cd & ' scur=',scur,' eold=',eold,' sold=',sold -cd print *,'deix=',deix,' dent=',dent,' delte=',delte - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) then - write(iout,*)'it=',it,'ecur=',ecur,' indecur=',indecur, - & ' scur=',scur - write(iout,*)'eold=',eold,' sold=',sold - endif - if (scur.le.sold) then - accepted=.true. - else -C Else carry out acceptance test - xx=ran_number(0.0D0,1.0D0) - xxh=scur-sold - if (xxh.gt.50.0D0) then - bol=0.0D0 - else - bol=exp(-xxh) - endif - if (bol.gt.xx) then - accepted=.true. - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a)') 'Conformation accepted.' - else - accepted=.false. - if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) - & write (iout,'(a)') 'Conformation rejected.' - endif - endif - return - end -c-------------------------------------------------------------------------- - integer function icialosc(x) - double precision x - if (x.lt.0.0D0) then - icialosc=dint(x)-1 - else - icialosc=dint(x) - endif - return - end -c-------------------------------------------------------------------------- - subroutine entropia(ecur,scur,indecur) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.IOUNITS' - double precision ecur,scur - integer indecur - indecur=icialosc((ecur-emin)/delte) - if (iabs(indecur).gt.max_ene) then - if ((it/print_freq)*it.eq.it) write (iout,'(a,2i5)') - & 'Accepting: Index out of range:',indecur - scur=1000.0D0 - else if (indecur.ge.indmaxx) then - scur=entropy(indecur) - if (print_mc.gt.0 .and. (it/print_freq)*it.eq.it) - & write (iout,*)'Energy boundary reached', - & indmaxx,indecur,entropy(indecur) - else - deix=ecur-(emin+indecur*delte) - dent=entropy(indecur+1)-entropy(indecur) - scur=entropy(indecur)+(dent/delte)*deix - endif - return - end diff --git a/source/unres/src_MD-restraints-PM/mcm.F b/source/unres/src_MD-restraints-PM/mcm.F deleted file mode 100644 index d9ca9ad..0000000 --- a/source/unres/src_MD-restraints-PM/mcm.F +++ /dev/null @@ -1,1481 +0,0 @@ - subroutine mcm_setup - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.MCM' - include 'COMMON.CONTROL' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.CHAIN' - include 'COMMON.VAR' -C -C Set up variables used in MC/MCM. -C - write (iout,'(80(1h*)/20x,a/80(1h*))') 'MCM control parameters:' - write (iout,'(5(a,i7))') 'Maxacc:',maxacc,' MaxTrial:',MaxTrial, - & ' MaxRepm:',MaxRepm,' MaxGen:',MaxGen,' MaxOverlap:',MaxOverlap - write (iout,'(4(a,f8.1)/2(a,i3))') - & 'Tmin:',Tmin,' Tmax:',Tmax,' TstepH:',TstepH, - & ' TstepC:',TstepC,'NstepH:',NstepH,' NstepC:',NstepC - if (nwindow.gt.0) then - write (iout,'(a)') 'Perturbation windows:' - do i=1,nwindow - i1=winstart(i) - i2=winend(i) - it1=itype(i1) - it2=itype(i2) - write (iout,'(a,i3,a,i3,a,i3)') restyp(it1),i1,restyp(it2),i2, - & ' length',winlen(i) - enddo - endif -C Rbolt=8.3143D-3*2.388459D-01 kcal/(mol*K) - RBol=1.9858D-3 -C Number of "end bonds". - koniecl=0 -c koniecl=nphi - print *,'koniecl=',koniecl - write (iout,'(a)') 'Probabilities of move types:' - write (*,'(a)') 'Probabilities of move types:' - do i=1,MaxMoveType - write (iout,'(a,f10.5)') MovTypID(i), - & sumpro_type(i)-sumpro_type(i-1) - write (*,'(a,f10.5)') MovTypID(i), - & sumpro_type(i)-sumpro_type(i-1) - enddo - write (iout,*) -C Maximum length of N-bond segment to be moved -c nbm=nres-1-(2*koniecl-1) - if (nwindow.gt.0) then - maxwinlen=winlen(1) - do i=2,nwindow - if (winlen(i).gt.maxwinlen) maxwinlen=winlen(i) - enddo - nbm=min0(maxwinlen,6) - write (iout,'(a,i3,a,i3)') 'Nbm=',Nbm,' Maxwinlen=',Maxwinlen - else - nbm=min0(6,nres-2) - endif - sumpro_bond(0)=0.0D0 - sumpro_bond(1)=0.0D0 - do i=2,nbm - sumpro_bond(i)=sumpro_bond(i-1)+1.0D0/dfloat(i) - enddo - write (iout,'(a)') 'The SumPro_Bond array:' - write (iout,'(8f10.5)') (sumpro_bond(i),i=1,nbm) - write (*,'(a)') 'The SumPro_Bond array:' - write (*,'(8f10.5)') (sumpro_bond(i),i=1,nbm) -C Maximum number of side chains moved simultaneously -c print *,'nnt=',nnt,' nct=',nct - ngly=0 - do i=nnt,nct - if (itype(i).eq.10) ngly=ngly+1 - enddo - mmm=nct-nnt-ngly+1 - if (mmm.gt.0) then - MaxSideMove=min0((nct-nnt+1)/2,mmm) - endif -c print *,'MaxSideMove=',MaxSideMove -C Max. number of generated confs (not used at present). - maxgen=10000 -C Set initial temperature - Tcur=Tmin - betbol=1.0D0/(Rbol*Tcur) - write (iout,'(a,f8.1,a,f10.5)') 'Initial temperature:',Tcur, - & ' BetBol:',betbol - write (iout,*) 'RanFract=',ranfract - return - end -c------------------------------------------------------------------------------ -#ifndef MPI - subroutine do_mcm(i_orig) -C Monte-Carlo-with-Minimization calculations - serial code. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.MCM' - include 'COMMON.CONTACTS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.CACHE' -crc include 'COMMON.DEFORM' -crc include 'COMMON.DEFORM1' - include 'COMMON.NAMES' - logical accepted,over,ovrtim,error,lprint,not_done,my_conf, - & enelower,non_conv - integer MoveType,nbond,conf_comp - integer ifeed(max_cache) - double precision varia(maxvar),varold(maxvar),elowest,eold, - & przes(3),obr(3,3) - double precision energia(0:n_ene) - double precision coord1(maxres,3) - -C--------------------------------------------------------------------------- -C Initialize counters. -C--------------------------------------------------------------------------- -C Total number of generated confs. - ngen=0 -C Total number of moves. In general this won't be equal to the number of -C attempted moves, because we may want to reject some "bad" confs just by -C overlap check. - nmove=0 -C Total number of temperature jumps. - ntherm=0 -C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,... -C motions. - ncache=0 - do i=1,nres - nbond_move(i)=0 - enddo -C Initialize total and accepted number of moves of various kind. - do i=0,MaxMoveType - moves(i)=0 - moves_acc(i)=0 - enddo -C Total number of energy evaluations. - neneval=0 - nfun=0 - nsave=0 - - write (iout,*) 'RanFract=',RanFract - - WhatsUp=0 - Kwita=0 - -c---------------------------------------------------------------------------- -C Compute and print initial energies. -c---------------------------------------------------------------------------- - call intout - write (iout,'(/80(1h*)/a)') 'Initial energies:' - call chainbuild - nf=0 - - call etotal(energia(0)) - etot = energia(0) -C Minimize the energy of the first conformation. - if (minim) then - call geom_to_var(nvar,varia) -! write (iout,*) 'The VARIA array' -! write (iout,'(8f10.4)') (rad2deg*varia(i),i=1,nvar) - call minimize(etot,varia,iretcode,nfun) - call var_to_geom(nvar,varia) - call chainbuild - write (iout,*) 'etot from MINIMIZE:',etot -! write (iout,*) 'Tha VARIA array' -! write (iout,'(8f10.4)') (rad2deg*varia(i),i=1,nvar) - - call etotal(energia(0)) - etot=energia(0) - call enerprint(energia(0)) - endif - if (refstr) then - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes, - & obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - write (iout,'(a,f8.3,a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order:',co - if (print_stat) - & write (istat,'(i5,17(1pe14.5))') 0, - & (energia(print_order(i)),i=1,nprint_ene), - & etot,rms,frac,co - else - if (print_stat) write (istat,'(i5,16(1pe14.5))') 0, - & (energia(print_order(i)),i=1,nprint_ene),etot - endif - if (print_stat) close(istat) - neneval=neneval+nfun+1 - write (iout,'(/80(1h*)/20x,a/80(1h*))') - & 'Enter Monte Carlo procedure.' - if (print_int) then - close(igeom) - call briefout(0,etot) - endif - eold=etot - do i=1,nvar - varold(i)=varia(i) - enddo - elowest=etot - call zapis(varia,etot) - nacc=0 ! total # of accepted confs of the current processor. - nacc_tot=0 ! total # of accepted confs of all processors. - - not_done = (iretcode.ne.11) - -C---------------------------------------------------------------------------- -C Main loop. -c---------------------------------------------------------------------------- - it=0 - nout=0 - do while (not_done) - it=it+1 - write (iout,'(80(1h*)/20x,a,i7)') - & 'Beginning iteration #',it -C Initialize local counter. - ntrial=0 ! # of generated non-overlapping confs. - accepted=.false. - do while (.not. accepted) - -C Retrieve the angles of previously accepted conformation - noverlap=0 ! # of overlapping confs. - do j=1,nvar - varia(j)=varold(j) - enddo - call var_to_geom(nvar,varia) -C Rebuild the chain. - call chainbuild -C Heat up the system, if necessary. - call heat(over) -C If temperature cannot be further increased, stop. - if (over) goto 20 - MoveType=0 - nbond=0 - lprint=.true. -cd write (iout,'(a)') 'Old variables:' -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) -C Decide whether to generate a random conformation or perturb the old one - RandOrPert=ran_number(0.0D0,1.0D0) - if (RandOrPert.gt.RanFract) then - if (print_mc.gt.0) - & write (iout,'(a)') 'Perturbation-generated conformation.' - call perturb(error,lprint,MoveType,nbond,1.0D0) - if (error) goto 20 - if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then - write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=', - & MoveType,' returned from PERTURB.' - goto 20 - endif - call chainbuild - else - MoveType=0 - moves(0)=moves(0)+1 - nstart_grow=iran_num(3,nres) - if (print_mc.gt.0) - & write (iout,'(2a,i3)') 'Random-generated conformation', - & ' - chain regrown from residue',nstart_grow - call gen_rand_conf(nstart_grow,*30) - endif - call geom_to_var(nvar,varia) -cd write (iout,'(a)') 'New variables:' -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - ngen=ngen+1 - - call etotal(energia(0)) - etot=energia(0) -c call enerprint(energia(0)) -c write (iout,'(2(a,1pe14.5))') 'Etot=',Etot,' Elowest=',Elowest - if (etot-elowest.gt.overlap_cut) then - if(iprint.gt.1.or.etot.lt.1d20) - & write (iout,'(a,1pe14.5)') - & 'Overlap detected in the current conf.; energy is',etot - neneval=neneval+1 - accepted=.false. - noverlap=noverlap+1 - if (noverlap.gt.maxoverlap) then - write (iout,'(a)') 'Too many overlapping confs.' - goto 20 - endif - else - if (minim) then - call minimize(etot,varia,iretcode,nfun) -cd write (iout,*) 'etot from MINIMIZE:',etot -cd write (iout,'(a)') 'Variables after minimization:' -cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) - - call etotal(energia(0)) - etot = energia(0) - neneval=neneval+nfun+2 - endif -c call enerprint(energia(0)) - write (iout,'(a,i6,a,1pe16.6)') 'Conformation:',ngen, - & ' energy:',etot -C-------------------------------------------------------------------------- -C... Do Metropolis test -C-------------------------------------------------------------------------- - accepted=.false. - my_conf=.false. - - if (WhatsUp.eq.0 .and. Kwita.eq.0) then - call metropolis(nvar,varia,varold,etot,eold,accepted, - & my_conf,EneLower) - endif - write (iout,*) 'My_Conf=',My_Conf,' EneLower=',EneLower - if (accepted) then - - nacc=nacc+1 - nacc_tot=nacc_tot+1 - if (elowest.gt.etot) elowest=etot - moves_acc(MoveType)=moves_acc(MoveType)+1 - if (MoveType.eq.1) then - nbond_acc(nbond)=nbond_acc(nbond)+1 - endif -C Check against conformation repetitions. - irepet=conf_comp(varia,etot) - if (print_stat) then -#if defined(AIX) || defined(PGI) - open (istat,file=statname,position='append') -#else - open (istat,file=statname,access='append') -#endif - endif - call statprint(nacc,nfun,iretcode,etot,elowest) - if (refstr) then - call var_to_geom(nvar,varia) - call chainbuild - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup), - & nsup,przes,obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - write (iout,'(a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order',co - endif ! refstr - if (My_Conf) then - nout=nout+1 - write (iout,*) 'Writing new conformation',nout - if (refstr) then - write (istat,'(i5,16(1pe14.5))') nout, - & (energia(print_order(i)),i=1,nprint_ene), - & etot,rms,frac - else - if (print_stat) - & write (istat,'(i5,17(1pe14.5))') nout, - & (energia(print_order(i)),i=1,nprint_ene),etot - endif ! refstr - if (print_stat) close(istat) -C Print internal coordinates. - if (print_int) call briefout(nout,etot) -C Accumulate the newly accepted conf in the coord1 array, if it is different -C from all confs that are already there. - call compare_s1(n_thr,max_thread2,etot,varia,ii, - & enetb1,coord1,rms_deform,.true.,iprint) - write (iout,*) 'After compare_ss: n_thr=',n_thr - if (ii.eq.1 .or. ii.eq.3) then - write (iout,'(8f10.4)') - & (rad2deg*coord1(i,n_thr),i=1,nvar) - endif - else - write (iout,*) 'Conformation from cache, not written.' - endif ! My_Conf - - if (nrepm.gt.maxrepm) then - write (iout,'(a)') 'Too many conformation repetitions.' - goto 20 - endif -C Store the accepted conf. and its energy. - eold=etot - do i=1,nvar - varold(i)=varia(i) - enddo - if (irepet.eq.0) call zapis(varia,etot) -C Lower the temperature, if necessary. - call cool - - else - - ntrial=ntrial+1 - endif ! accepted - endif ! overlap - - 30 continue - enddo ! accepted -C Check for time limit. - if (ovrtim()) WhatsUp=-1 - not_done = (nacc_tot.lt.maxacc) .and. (WhatsUp.eq.0) - & .and. (Kwita.eq.0) - - enddo ! not_done - goto 21 - 20 WhatsUp=-3 - - 21 continue - runtime=tcpu() - write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:' - call statprint(nacc,nfun,iretcode,etot,elowest) - write (iout,'(a)') - & 'Statistics of multiple-bond motions. Total motions:' - write (iout,'(16i5)') (nbond_move(i),i=1,Nbm) - write (iout,'(a)') 'Accepted motions:' - write (iout,'(16i5)') (nbond_acc(i),i=1,Nbm) - if (it.ge.maxacc) - &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.' - - return - end -#endif -#ifdef MPI -c------------------------------------------------------------------------------ - subroutine do_mcm(i_orig) -C Monte-Carlo-with-Minimization calculations - parallel code. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.MCM' - include 'COMMON.CONTACTS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.INFO' - include 'COMMON.CACHE' -crc include 'COMMON.DEFORM' -crc include 'COMMON.DEFORM1' -crc include 'COMMON.DEFORM2' - include 'COMMON.MINIM' - include 'COMMON.NAMES' - logical accepted,over,ovrtim,error,lprint,not_done,similar, - & enelower,non_conv,flag,finish - integer MoveType,nbond,conf_comp - double precision varia(maxvar),varold(maxvar),elowest,eold, - & x1(maxvar), varold1(maxvar), przes(3),obr(3,3) - integer iparentx(max_threadss2) - integer iparentx1(max_threadss2) - integer imtasks(150),imtasks_n - double precision energia(0:n_ene) - - print *,'Master entered DO_MCM' - nodenum = nprocs - - finish=.false. - imtasks_n=0 - do i=1,nodenum-1 - imtasks(i)=0 - enddo -C--------------------------------------------------------------------------- -C Initialize counters. -C--------------------------------------------------------------------------- -C Total number of generated confs. - ngen=0 -C Total number of moves. In general this won`t be equal to the number of -C attempted moves, because we may want to reject some "bad" confs just by -C overlap check. - nmove=0 -C Total number of temperature jumps. - ntherm=0 -C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,... -C motions. - ncache=0 - do i=1,nres - nbond_move(i)=0 - enddo -C Initialize total and accepted number of moves of various kind. - do i=0,MaxMoveType - moves(i)=0 - moves_acc(i)=0 - enddo -C Total number of energy evaluations. - neneval=0 - nfun=0 - nsave=0 -c write (iout,*) 'RanFract=',RanFract - WhatsUp=0 - Kwita=0 -c---------------------------------------------------------------------------- -C Compute and print initial energies. -c---------------------------------------------------------------------------- - call intout - write (iout,'(/80(1h*)/a)') 'Initial energies:' - call chainbuild - nf=0 - call etotal(energia(0)) - etot = energia(0) - call enerprint(energia(0)) -C Request energy computation from slave processors. - call geom_to_var(nvar,varia) -! write (iout,*) 'The VARIA array' -! write (iout,'(8f10.4)') (rad2deg*varia(i),i=1,nvar) - call minimize(etot,varia,iretcode,nfun) - call var_to_geom(nvar,varia) - call chainbuild - write (iout,*) 'etot from MINIMIZE:',etot -! write (iout,*) 'Tha VARIA array' -! write (iout,'(8f10.4)') (rad2deg*varia(i),i=1,nvar) - neneval=0 - eneglobal=1.0d99 - if (print_mc .gt. 0) write (iout,'(/80(1h*)/20x,a/80(1h*))') - & 'Enter Monte Carlo procedure.' - if (print_mc .gt. 0) write (iout,'(i5,1pe14.5)' ) i_orig,etot - eold=etot - do i=1,nvar - varold(i)=varia(i) - enddo - elowest=etot - call zapis(varia,etot) -c diagnostics - call var_to_geom(nvar,varia) - call chainbuild - call etotal(energia(0)) - if (print_mc.gt.0) write (iout,*) 'Initial energy:',etot -c end diagnostics - nacc=0 ! total # of accepted confs of the current processor. - nacc_tot=0 ! total # of accepted confs of all processors. - not_done=.true. -C---------------------------------------------------------------------------- -C Main loop. -c---------------------------------------------------------------------------- - it=0 - nout=0 - LOOP1:do while (not_done) - it=it+1 - if (print_mc.gt.0) write (iout,'(80(1h*)/20x,a,i7)') - & 'Beginning iteration #',it -C Initialize local counter. - ntrial=0 ! # of generated non-overlapping confs. - noverlap=0 ! # of overlapping confs. - accepted=.false. - LOOP2:do while (.not. accepted) - - LOOP3:do while (imtasks_n.lt.nodenum-1.and..not.finish) - do i=1,nodenum-1 - if(imtasks(i).eq.0) then - is=i - exit - endif - enddo -C Retrieve the angles of previously accepted conformation - do j=1,nvar - varia(j)=varold(j) - enddo - call var_to_geom(nvar,varia) -C Rebuild the chain. - call chainbuild -C Heat up the system, if necessary. - call heat(over) -C If temperature cannot be further increased, stop. - if (over) then - finish=.true. - endif - MoveType=0 - nbond=0 -c write (iout,'(a)') 'Old variables:' -c write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar) -C Decide whether to generate a random conformation or perturb the old one - RandOrPert=ran_number(0.0D0,1.0D0) - if (RandOrPert.gt.RanFract) then - if (print_mc.gt.0) - & write (iout,'(a)') 'Perturbation-generated conformation.' - call perturb(error,lprint,MoveType,nbond,1.0D0) -c print *,'after perturb',error,finish - if (error) finish = .true. - if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then - write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=', - & MoveType,' returned from PERTURB.' - finish=.true. - write (*,'(/a,i7,a/)') 'Error - unknown MoveType=', - & MoveType,' returned from PERTURB.' - endif - call chainbuild - else - MoveType=0 - moves(0)=moves(0)+1 - nstart_grow=iran_num(3,nres) - if (print_mc.gt.0) - & write (iout,'(2a,i3)') 'Random-generated conformation', - & ' - chain regrown from residue',nstart_grow - call gen_rand_conf(nstart_grow,*30) - endif - call geom_to_var(nvar,varia) - ngen=ngen+1 -c print *,'finish=',finish - if (etot-elowest.gt.overlap_cut) then - if (print_mc.gt.1) write (iout,'(a,1pe14.5)') - & 'Overlap detected in the current conf.; energy is',etot - if(iprint.gt.1.or.etot.lt.1d19) print *, - & 'Overlap detected in the current conf.; energy is',etot - neneval=neneval+1 - accepted=.false. - noverlap=noverlap+1 - if (noverlap.gt.maxoverlap) then - write (iout,*) 'Too many overlapping confs.', - & ' etot, elowest, overlap_cut', etot, elowest, overlap_cut - finish=.true. - endif - else if (.not. finish) then -C Distribute tasks to processors -c print *,'Master sending order' - call MPI_SEND(12, 1, MPI_INTEGER, is, tag, - & CG_COMM, ierr) -c write (iout,*) '12: tag=',tag -c print *,'Master sent order to processor',is - call MPI_SEND(it, 1, MPI_INTEGER, is, tag, - & CG_COMM, ierr) -c write (iout,*) 'it: tag=',tag - call MPI_SEND(eold, 1, MPI_DOUBLE_PRECISION, is, tag, - & CG_COMM, ierr) -c write (iout,*) 'eold: tag=',tag - call MPI_SEND(varia(1), nvar, MPI_DOUBLE_PRECISION, - & is, tag, - & CG_COMM, ierr) -c write (iout,*) 'varia: tag=',tag - call MPI_SEND(varold(1), nvar, MPI_DOUBLE_PRECISION, - & is, tag, - & CG_COMM, ierr) -c write (iout,*) 'varold: tag=',tag -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif - imtasks(is)=1 - imtasks_n=imtasks_n+1 -C End distribution - endif ! overlap - enddo LOOP3 - - flag = .false. - LOOP_RECV:do while(.not.flag) - do is=1, nodenum-1 - call MPI_IPROBE(is,tag,CG_COMM,flag,status,ierr) - if(flag) then - call MPI_RECV(iitt, 1, MPI_INTEGER, is, tag, - & CG_COMM, status, ierr) - call MPI_RECV(eold1, 1, MPI_DOUBLE_PRECISION, is, tag, - & CG_COMM, status, ierr) - call MPI_RECV(etot, 1, MPI_DOUBLE_PRECISION, is, tag, - & CG_COMM, status, ierr) - call MPI_RECV(varia(1), nvar, MPI_DOUBLE_PRECISION,is,tag, - & CG_COMM, status, ierr) - call MPI_RECV(varold1(1), nvar, MPI_DOUBLE_PRECISION, is, - & tag, CG_COMM, status, ierr) - call MPI_RECV(ii_grnum_d, 1, MPI_INTEGER, is, tag, - & CG_COMM, status, ierr) - call MPI_RECV(ii_ennum_d, 1, MPI_INTEGER, is, tag, - & CG_COMM, status, ierr) - call MPI_RECV(ii_hesnum_d, 1, MPI_INTEGER, is, tag, - & CG_COMM, status, ierr) - i_grnum_d=i_grnum_d+ii_grnum_d - i_ennum_d=i_ennum_d+ii_ennum_d - neneval = neneval+ii_ennum_d - i_hesnum_d=i_hesnum_d+ii_hesnum_d - i_minimiz=i_minimiz+1 - imtasks(is)=0 - imtasks_n=imtasks_n-1 - exit - endif - enddo - enddo LOOP_RECV - - if(print_mc.gt.0) write (iout,'(a,i6,a,i6,a,i6,a,1pe16.6)') - & 'From Worker #',is,' iitt',iitt, - & ' Conformation:',ngen,' energy:',etot -C-------------------------------------------------------------------------- -C... Do Metropolis test -C-------------------------------------------------------------------------- - call metropolis(nvar,varia,varold1,etot,eold1,accepted, - & similar,EneLower) - if(iitt.ne.it.and..not.similar) then - call metropolis(nvar,varia,varold,etot,eold,accepted, - & similar,EneLower) - accepted=enelower - endif - if(etot.lt.eneglobal)eneglobal=etot -c if(mod(it,100).eq.0) - write(iout,*)'CHUJOJEB ',neneval,eneglobal - if (accepted) then -C Write the accepted conformation. - nout=nout+1 - if (refstr) then - call var_to_geom(nvar,varia) - call chainbuild - call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup), - & nsup,przes,obr,non_conv) - rms=dsqrt(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - write (iout,'(a,f8.3,a,f8.3,a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100,' contact order:',co - endif ! refstr - if (print_mc.gt.0) - & write (iout,*) 'Writing new conformation',nout - if (print_stat) then - call var_to_geom(nvar,varia) -#if defined(AIX) || defined(PGI) - open (istat,file=statname,position='append') -#else - open (istat,file=statname,access='append') -#endif - if (refstr) then - write (istat,'(i5,16(1pe14.5))') nout, - & (energia(print_order(i)),i=1,nprint_ene), - & etot,rms,frac - else - write (istat,'(i5,16(1pe14.5))') nout, - & (energia(print_order(i)),i=1,nprint_ene),etot - endif ! refstr - close(istat) - endif ! print_stat -C Print internal coordinates. - if (print_int) call briefout(nout,etot) - nacc=nacc+1 - nacc_tot=nacc_tot+1 - if (elowest.gt.etot) elowest=etot - moves_acc(MoveType)=moves_acc(MoveType)+1 - if (MoveType.eq.1) then - nbond_acc(nbond)=nbond_acc(nbond)+1 - endif -C Check against conformation repetitions. - irepet=conf_comp(varia,etot) - if (nrepm.gt.maxrepm) then - if (print_mc.gt.0) - & write (iout,'(a)') 'Too many conformation repetitions.' - finish=.true. - endif -C Store the accepted conf. and its energy. - eold=etot - do i=1,nvar - varold(i)=varia(i) - enddo - if (irepet.eq.0) call zapis(varia,etot) -C Lower the temperature, if necessary. - call cool - else - ntrial=ntrial+1 - endif ! accepted - 30 continue - if(finish.and.imtasks_n.eq.0)exit LOOP2 - enddo LOOP2 ! accepted -C Check for time limit. - not_done = (it.lt.max_mcm_it) .and. (nacc_tot.lt.maxacc) - if(.not.not_done .or. finish) then - if(imtasks_n.gt.0) then - not_done=.true. - else - not_done=.false. - endif - finish=.true. - endif - enddo LOOP1 ! not_done - runtime=tcpu() - if (print_mc.gt.0) then - write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:' - call statprint(nacc,nfun,iretcode,etot,elowest) - write (iout,'(a)') - & 'Statistics of multiple-bond motions. Total motions:' - write (iout,'(16i5)') (nbond_move(i),i=1,Nbm) - write (iout,'(a)') 'Accepted motions:' - write (iout,'(16i5)') (nbond_acc(i),i=1,Nbm) - if (it.ge.maxacc) - &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.' - endif -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif - do is=1,nodenum-1 - call MPI_SEND(999, 1, MPI_INTEGER, is, tag, - & CG_COMM, ierr) - enddo - return - end -c------------------------------------------------------------------------------ - subroutine execute_slave(nodeinfo,iprint) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.TIME1' - include 'COMMON.IOUNITS' -crc include 'COMMON.DEFORM' -crc include 'COMMON.DEFORM1' -crc include 'COMMON.DEFORM2' - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.INFO' - include 'COMMON.MINIM' - character*10 nodeinfo - double precision x(maxvar),x1(maxvar) - nodeinfo='chujwdupe' -c print *,'Processor:',MyID,' Entering execute_slave' - tag=0 -c call MPI_SEND(nodeinfo, 10, MPI_CHARACTER, 0, tag, -c & CG_COMM, ierr) - -1001 call MPI_RECV(i_switch, 1, MPI_INTEGER, 0, tag, - & CG_COMM, status, ierr) -c write(iout,*)'12: tag=',tag - if(iprint.ge.2)print *, MyID,' recv order ',i_switch - if (i_switch.eq.12) then - i_grnum_d=0 - i_ennum_d=0 - i_hesnum_d=0 - call MPI_RECV(iitt, 1, MPI_INTEGER, 0, tag, - & CG_COMM, status, ierr) -c write(iout,*)'12: tag=',tag - call MPI_RECV(ener, 1, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, status, ierr) -c write(iout,*)'ener: tag=',tag - call MPI_RECV(x(1), nvar, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, status, ierr) -c write(iout,*)'x: tag=',tag - call MPI_RECV(x1(1), nvar, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, status, ierr) -c write(iout,*)'x1: tag=',tag -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif -c print *,'calling minimize' - call minimize(energyx,x,iretcode,nfun) - if(iprint.gt.0) - & write(iout,100)'minimized energy = ',energyx, - & ' # funeval:',nfun,' iret ',iretcode - write(*,100)'minimized energy = ',energyx, - & ' # funeval:',nfun,' iret ',iretcode - 100 format(a20,f10.5,a12,i5,a6,i2) - if(iretcode.eq.10) then - do iminrep=2,3 - if(iprint.gt.1) - & write(iout,*)' ... not converged - trying again ',iminrep - call minimize(energyx,x,iretcode,nfun) - if(iprint.gt.1) - & write(iout,*)'minimized energy = ',energyx, - & ' # funeval:',nfun,' iret ',iretcode - if(iretcode.ne.10)go to 812 - enddo - if(iretcode.eq.10) then - if(iprint.gt.1) - & write(iout,*)' ... not converged again - giving up' - go to 812 - endif - endif -812 continue -c print *,'Sending results' - call MPI_SEND(iitt, 1, MPI_INTEGER, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(ener, 1, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(energyx, 1, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(x(1), nvar, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(x1(1), nvar, MPI_DOUBLE_PRECISION, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(i_grnum_d, 1, MPI_INTEGER, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(nfun, 1, MPI_INTEGER, 0, tag, - & CG_COMM, ierr) - call MPI_SEND(i_hesnum_d, 1, MPI_INTEGER, 0, tag, - & CG_COMM, ierr) -c print *,'End sending' - go to 1001 - endif - - return - end -#endif -c------------------------------------------------------------------------------ - subroutine statprint(it,nfun,iretcode,etot,elowest) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - include 'COMMON.MCM' - if (minim) then - write (iout, - & '(80(1h*)/a,i5,a,1pe14.5,a,1pe14.5/a,i3,a,i10,a,i5,a,i5)') - & 'Finished iteration #',it,' energy is',etot, - & ' lowest energy:',elowest, - & 'SUMSL return code:',iretcode, - & ' # of energy evaluations:',neneval, - & '# of temperature jumps:',ntherm, - & ' # of minima repetitions:',nrepm - else - write (iout,'(80(1h*)/a,i8,a,1pe14.5,a,1pe14.5)') - & 'Finished iteration #',it,' energy is',etot, - & ' lowest energy:',elowest - endif - write (iout,'(/4a)') - & 'Kind of move ',' total',' accepted', - & ' fraction' - write (iout,'(58(1h-))') - do i=-1,MaxMoveType - if (moves(i).eq.0) then - fr_mov_i=0.0d0 - else - fr_mov_i=dfloat(moves_acc(i))/dfloat(moves(i)) - endif - write(iout,'(a,2i15,f10.5)')MovTypID(i),moves(i),moves_acc(i), - & fr_mov_i - enddo - write (iout,'(a,2i15,f10.5)') 'total ',nmove,nacc_tot, - & dfloat(nacc_tot)/dfloat(nmove) - write (iout,'(58(1h-))') - write (iout,'(a,1pe12.4)') 'Elapsed time:',tcpu() - return - end -c------------------------------------------------------------------------------ - subroutine heat(over) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - logical over -C Check if there`s a need to increase temperature. - if (ntrial.gt.maxtrial) then - if (NstepH.gt.0) then - if (dabs(Tcur-TMax).lt.1.0D-7) then - if (print_mc.gt.0) - & write (iout,'(/80(1h*)/a,f8.3,a/80(1h*))') - & 'Upper limit of temperature reached. Terminating.' - over=.true. - Tcur=Tmin - else - Tcur=Tcur*TstepH - if (Tcur.gt.Tmax) Tcur=Tmax - betbol=1.0D0/(Rbol*Tcur) - if (print_mc.gt.0) - & write (iout,'(/80(1h*)/a,f8.3,a,f10.5/80(1h*))') - & 'System heated up to ',Tcur,' K; BetBol:',betbol - ntherm=ntherm+1 - ntrial=0 - over=.false. - endif - else - if (print_mc.gt.0) - & write (iout,'(a)') - & 'Maximum number of trials in a single MCM iteration exceeded.' - over=.true. - Tcur=Tmin - endif - else - over=.false. - endif - return - end -c------------------------------------------------------------------------------ - subroutine cool - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - if (nstepC.gt.0 .and. dabs(Tcur-Tmin).gt.1.0D-7) then - Tcur=Tcur/TstepC - if (Tcur.lt.Tmin) Tcur=Tmin - betbol=1.0D0/(Rbol*Tcur) - if (print_mc.gt.0) - & write (iout,'(/80(1h*)/a,f8.3,a,f10.5/80(1h*))') - & 'System cooled down up to ',Tcur,' K; BetBol:',betbol - endif - return - end -C--------------------------------------------------------------------------- - subroutine zapis(varia,etot) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MP - include 'mpif.h' - include 'COMMON.INFO' -#endif - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - integer itemp(maxsave) - double precision varia(maxvar) - logical lprint - lprint=.false. - if (lprint) then - write (iout,'(a,i5,a,i5)') 'Enter ZAPIS NSave=',Nsave, - & ' MaxSave=',MaxSave - write (iout,'(a)') 'Current energy and conformation:' - write (iout,'(1pe14.5)') etot - write (iout,'(10f8.3)') (rad2deg*varia(i),i=1,nvar) - endif -C Shift the contents of the esave and varsave arrays if filled up. - call add2cache(maxvar,maxsave,nsave,nvar,MyID,itemp, - & etot,varia,esave,varsave) - if (lprint) then - write (iout,'(a)') 'Energies and the VarSave array.' - do i=1,nsave - write (iout,'(i5,1pe14.5)') i,esave(i) - write (iout,'(10f8.3)') (rad2deg*varsave(j,i),j=1,nvar) - enddo - endif - return - end -C--------------------------------------------------------------------------- - subroutine perturb(error,lprint,MoveType,nbond,max_phi) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (MMaxSideMove=100) - include 'COMMON.MCM' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' -crc include 'COMMON.DEFORM1' - logical error,lprint,fail - integer MoveType,nbond,end_select,ind_side(MMaxSideMove) - double precision max_phi - double precision psi,gen_psi - external iran_num - integer iran_num - integer ifour - data ifour /4/ - error=.false. - lprint=.false. -C Perturb the conformation according to a randomly selected move. - call SelectMove(MoveType) -c write (iout,*) 'MoveType=',MoveType - itrial=0 - goto (100,200,300,400,500) MoveType -C------------------------------------------------------------------------------ -C Backbone N-bond move. -C Select the number of bonds (length of the segment to perturb). - 100 continue - if (itrial.gt.1000) then - write (iout,'(a)') 'Too many attempts at multiple-bond move.' - error=.true. - return - endif - bond_prob=ran_number(0.0D0,sumpro_bond(nbm)) -c print *,'sumpro_bond(nbm)=',sumpro_bond(nbm), -c & ' Bond_prob=',Bond_Prob - do i=1,nbm-1 -c print *,i,Bond_Prob,sumpro_bond(i),sumpro_bond(i+1) - if (bond_prob.ge.sumpro_bond(i) .and. - & bond_prob.le.sumpro_bond(i+1)) then - nbond=i+1 - goto 10 - endif - enddo - write (iout,'(2a)') 'In PERTURB: Error - number of bonds', - & ' to move out of range.' - error=.true. - return - 10 continue - if (nwindow.gt.0) then -C Select the first residue to perturb - iwindow=iran_num(1,nwindow) - print *,'iwindow=',iwindow - iiwin=1 - do while (winlen(iwindow).lt.nbond) - iwindow=iran_num(1,nwindow) - iiwin=iiwin+1 - if (iiwin.gt.1000) then - write (iout,'(a)') 'Cannot select moveable residues.' - error=.true. - return - endif - enddo - nstart=iran_num(winstart(iwindow),winend(iwindow)) - else - nstart = iran_num(koniecl+2,nres-nbond-koniecl) -cd print *,'nres=',nres,' nbond=',nbond,' koniecl=',koniecl, -cd & ' nstart=',nstart - endif - psi = gen_psi() - if (psi.eq.0.0) then - error=.true. - return - endif - if (print_mc.gt.1) write (iout,'(a,i4,a,i4,a,f8.3)') - & 'PERTURB: nbond=',nbond,' nstart=',nstart,' psi=',psi*rad2deg -cd print *,'nstart=',nstart - call bond_move(nbond,nstart,psi,.false.,error) - if (error) then - write (iout,'(2a)') - & 'Could not define reference system in bond_move, ', - & 'choosing ahother segment.' - itrial=itrial+1 - goto 100 - endif - nbond_move(nbond)=nbond_move(nbond)+1 - moves(1)=moves(1)+1 - nmove=nmove+1 - return -C------------------------------------------------------------------------------ -C Backbone endmove. Perturb a SINGLE angle of a residue close to the end of -C the chain. - 200 continue - lprint=.true. -c end_select=iran_num(1,2*koniecl) -c if (end_select.gt.koniecl) then -c end_select=nphi-(end_select-koniecl) -c else -c end_select=koniecl+3 -c endif -c if (nwindow.gt.0) then -c iwin=iran_num(1,nwindow) -c i1=max0(4,winstart(iwin)) -c i2=min0(winend(imin)+2,nres) -c end_select=iran_num(i1,i2) -c else -c iselect = iran_num(1,nmov_var) -c jj = 0 -c do i=1,nphi -c if (isearch_tab(i).eq.1) jj = jj+1 -c if (jj.eq.iselect) then -c end_select=i+3 -c exit -c endif -c enddo -c endif - end_select = iran_num(4,nres) - psi=max_phi*gen_psi() - if (psi.eq.0.0D0) then - error=.true. - return - endif - phi(end_select)=pinorm(phi(end_select)+psi) - if (print_mc.gt.1) write (iout,'(a,i4,a,f8.3,a,f8.3)') - & 'End angle',end_select,' moved by ',psi*rad2deg,' new angle:', - & phi(end_select)*rad2deg -c if (end_select.gt.3) -c & theta(end_select-1)=gen_theta(itype(end_select-2), -c & phi(end_select-1),phi(end_select)) -c if (end_select.lt.nres) -c & theta(end_select)=gen_theta(itype(end_select-1), -c & phi(end_select),phi(end_select+1)) -cd print *,'nres=',nres,' end_select=',end_select -cd print *,'theta',end_select-1,theta(end_select-1) -cd print *,'theta',end_select,theta(end_select) - moves(2)=moves(2)+1 - nmove=nmove+1 - lprint=.false. - return -C------------------------------------------------------------------------------ -C Side chain move. -C Select the number of SCs to perturb. - 300 isctry=0 - 301 nside_move=iran_num(1,MaxSideMove) -c print *,'nside_move=',nside_move,' MaxSideMove',MaxSideMove -C Select the indices. - do i=1,nside_move - icount=0 - 111 inds=iran_num(nnt,nct) - icount=icount+1 - if (icount.gt.1000) then - write (iout,'(a)')'Error - cannot select side chains to move.' - error=.true. - return - endif - if (itype(inds).eq.10) goto 111 - do j=1,i-1 - if (inds.eq.ind_side(j)) goto 111 - enddo - do j=1,i-1 - if (inds.lt.ind_side(j)) then - indx=j - goto 112 - endif - enddo - indx=i - 112 do j=i,indx+1,-1 - ind_side(j)=ind_side(j-1) - enddo - 113 ind_side(indx)=inds - enddo -C Carry out perturbation. - do i=1,nside_move - ii=ind_side(i) - iti=itype(ii) - call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail) - if (fail) then - isctry=isctry+1 - if (isctry.gt.1000) then - write (iout,'(a)') 'Too many errors in SC generation.' - error=.true. - return - endif - goto 301 - endif - if (print_mc.gt.1) write (iout,'(2a,i4,a,2f8.3)') - & 'Side chain ',restyp(iti),ii,' moved to ', - & alph(ii)*rad2deg,omeg(ii)*rad2deg - enddo - moves(3)=moves(3)+1 - nmove=nmove+1 - return -C------------------------------------------------------------------------------ -C THETA move - 400 end_select=iran_num(3,nres) - theta_new=gen_theta(itype(end_select),phi(end_select), - & phi(end_select+1)) - if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') - & 'Theta ',end_select,' moved from',theta(end_select)*rad2deg, - & ' to ',theta_new*rad2deg - theta(end_select)=theta_new - moves(4)=moves(4)+1 - nmove=nmove+1 - return -C------------------------------------------------------------------------------ -C Error returned from SelectMove. - 500 error=.true. - return - end -C------------------------------------------------------------------------------ - subroutine SelectMove(MoveType) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - what_move=ran_number(0.0D0,sumpro_type(MaxMoveType)) - do i=1,MaxMoveType - if (what_move.ge.sumpro_type(i-1).and. - & what_move.lt.sumpro_type(i)) then - MoveType=i - return - endif - enddo - write (iout,'(a)') - & 'Fatal error in SelectMoveType: cannot select move.' - MoveType=MaxMoveType+1 - return - end -c---------------------------------------------------------------------------- - double precision function gen_psi() - implicit none - integer i - double precision x,ran_number - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - x=0.0D0 - do i=1,100 - x=ran_number(-pi,pi) - if (dabs(x).gt.angmin) then - gen_psi=x - return - endif - enddo - write (iout,'(a)')'From Gen_Psi: Cannot generate angle increment.' - gen_psi=0.0D0 - return - end -c---------------------------------------------------------------------------- - subroutine metropolis(n,xcur,xold,ecur,eold,accepted,similar, - & enelower) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.GEO' -crc include 'COMMON.DEFORM' - double precision ecur,eold,xx,ran_number,bol - double precision xcur(n),xold(n) - double precision ecut1 ,ecut2 ,tola - logical accepted,similar,not_done,enelower - logical lprn - data ecut1 /-1.0D-5/,ecut2 /5.0D-3/,tola/5.0D0/ -! ecut1=-5*enedif -! ecut2=50*enedif -! tola=5.0d0 -C Set lprn=.true. for debugging. - lprn=.false. - if (lprn) - &write(iout,*)'enedif',enedif,' ecut1',ecut1,' ecut2',ecut2 - similar=.false. - enelower=.false. - accepted=.false. -C Check if the conformation is similar. - difene=ecur-eold - reldife=difene/dmax1(dabs(eold),dabs(ecur),1.0D0) - if (lprn) then - write (iout,*) 'Metropolis' - write(iout,*)'ecur,eold,difene,reldife',ecur,eold,difene,reldife - endif -C If energy went down remarkably, we accept the new conformation -C unconditionally. -cjp if (reldife.lt.ecut1) then - if (difene.lt.ecut1) then - accepted=.true. - EneLower=.true. - if (lprn) write (iout,'(a)') - & 'Conformation accepted, because energy has lowered remarkably.' -! elseif (reldife.lt.ecut2 .and. dif_ang(nphi,xcur,xold).lt.tola) -cjp elseif (reldife.lt.ecut2) - elseif (difene.lt.ecut2) - & then -C Reject the conf. if energy has changed insignificantly and there is not -C much change in conformation. - if (lprn) - & write (iout,'(2a)') 'Conformation rejected, because it is', - & ' similar to the preceding one.' - accepted=.false. - similar=.true. - else -C Else carry out Metropolis test. - EneLower=.false. - xx=ran_number(0.0D0,1.0D0) - xxh=betbol*difene - if (lprn) - & write (iout,*) 'betbol=',betbol,' difene=',difene,' xxh=',xxh - if (xxh.gt.50.0D0) then - bol=0.0D0 - else - bol=exp(-xxh) - endif - if (lprn) write (iout,*) 'bol=',bol,' xx=',xx - if (bol.gt.xx) then - accepted=.true. - if (lprn) write (iout,'(a)') - & 'Conformation accepted, because it passed Metropolis test.' - else - accepted=.false. - if (lprn) write (iout,'(a)') - & 'Conformation rejected, because it did not pass Metropolis test.' - endif - endif -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif - return - end -c------------------------------------------------------------------------------ - integer function conf_comp(x,ene) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - double precision etol , angtol - double precision x(maxvar) - double precision dif_ang,difa - data etol /0.1D0/, angtol /20.0D0/ - do ii=nsave,1,-1 -c write (iout,*) 'ii=',ii,'ene=',ene,esave(ii),dabs(ene-esave(ii)) - if (dabs(ene-esave(ii)).lt.etol) then - difa=dif_ang(nphi,x,varsave(1,ii)) -c do i=1,nphi -c write(iout,'(i3,3f8.3)')i,rad2deg*x(i), -c & rad2deg*varsave(i,ii) -c enddo -c write(iout,*) 'ii=',ii,' difa=',difa,' angtol=',angtol - if (difa.le.angtol) then - if (print_mc.gt.0) then - write (iout,'(a,i5,2(a,1pe15.4))') - & 'Current conformation matches #',ii, - & ' in the store array ene=',ene,' esave=',esave(ii) -c write (*,'(a,i5,a)') 'Current conformation matches #',ii, -c & ' in the store array.' - endif ! print_mc.gt.0 - if (print_mc.gt.1) then - do i=1,nphi - write(iout,'(i3,3f8.3)')i,rad2deg*x(i), - & rad2deg*varsave(i,ii) - enddo - endif ! print_mc.gt.1 - nrepm=nrepm+1 - conf_comp=ii - return - endif - endif - enddo - conf_comp=0 - return - end -C---------------------------------------------------------------------------- - double precision function dif_ang(n,x,y) - implicit none - integer i,n - double precision x(n),y(n) - double precision w,wa,dif,difa - double precision pinorm - include 'COMMON.GEO' - wa=0.0D0 - difa=0.0D0 - do i=1,n - dif=dabs(pinorm(y(i)-x(i))) - if (dabs(dif-dwapi).lt.dif) dif=dabs(dif-dwapi) - w=1.0D0-(2.0D0*(i-1)/(n-1)-1.0D0)**2+1.0D0/n - wa=wa+w - difa=difa+dif*dif*w - enddo - dif_ang=rad2deg*dsqrt(difa/wa) - return - end -c-------------------------------------------------------------------------- - subroutine add2cache(n1,n2,ncache,nvar,SourceID,CachSrc, - & ecur,xcur,ecache,xcache) - implicit none - include 'COMMON.GEO' - include 'COMMON.IOUNITS' - integer n1,n2,ncache,nvar,SourceID,CachSrc(n2) - integer i,ii,j - double precision ecur,xcur(nvar),ecache(n2),xcache(n1,n2) -cd write (iout,*) 'Enter ADD2CACHE ncache=',ncache ,' ecur',ecur -cd write (iout,'(10f8.3)') (rad2deg*xcur(i),i=1,nvar) -cd write (iout,*) 'Old CACHE array:' -cd do i=1,ncache -cd write (iout,*) 'i=',i,' ecache=',ecache(i),' CachSrc',CachSrc(i) -cd write (iout,'(10f8.3)') (rad2deg*xcache(j,i),j=1,nvar) -cd enddo - - i=ncache - do while (i.gt.0 .and. ecur.lt.ecache(i)) - i=i-1 - enddo - i=i+1 -cd write (iout,*) 'i=',i,' ncache=',ncache - if (ncache.eq.n2) then - write (iout,*) 'Cache dimension exceeded',ncache,n2 - write (iout,*) 'Highest-energy conformation will be removed.' - ncache=ncache-1 - endif - do ii=ncache,i,-1 - ecache(ii+1)=ecache(ii) - CachSrc(ii+1)=CachSrc(ii) - do j=1,nvar - xcache(j,ii+1)=xcache(j,ii) - enddo - enddo - ecache(i)=ecur - CachSrc(i)=SourceID - do j=1,nvar - xcache(j,i)=xcur(j) - enddo - ncache=ncache+1 -cd write (iout,*) 'New CACHE array:' -cd do i=1,ncache -cd write (iout,*) 'i=',i,' ecache=',ecache(i),' CachSrc',CachSrc(i) -cd write (iout,'(10f8.3)') (rad2deg*xcache(j,i),j=1,nvar) -cd enddo - return - end -c-------------------------------------------------------------------------- - subroutine rm_from_cache(i,n1,n2,ncache,nvar,CachSrc,ecache, - & xcache) - implicit none - include 'COMMON.GEO' - include 'COMMON.IOUNITS' - integer n1,n2,ncache,nvar,CachSrc(n2) - integer i,ii,j - double precision ecache(n2),xcache(n1,n2) - -cd write (iout,*) 'Enter RM_FROM_CACHE' -cd write (iout,*) 'Old CACHE array:' -cd do ii=1,ncache -cd write (iout,*)'i=',ii,' ecache=',ecache(ii),' CachSrc',CachSrc(ii) -cd write (iout,'(10f8.3)') (rad2deg*xcache(j,ii),j=1,nvar) -cd enddo - - do ii=i+1,ncache - ecache(ii-1)=ecache(ii) - CachSrc(ii-1)=CachSrc(ii) - do j=1,nvar - xcache(j,ii-1)=xcache(j,ii) - enddo - enddo - ncache=ncache-1 -cd write (iout,*) 'New CACHE array:' -cd do i=1,ncache -cd write (iout,*) 'i=',i,' ecache=',ecache(i),' CachSrc',CachSrc(i) -cd write (iout,'(10f8.3)') (rad2deg*xcache(j,i),j=1,nvar) -cd enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/minim_mcmf.F b/source/unres/src_MD-restraints-PM/minim_mcmf.F deleted file mode 100644 index beb3d4c..0000000 --- a/source/unres/src_MD-restraints-PM/minim_mcmf.F +++ /dev/null @@ -1,121 +0,0 @@ -#ifdef MPI - subroutine minim_mcmf - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.MINIM' - include 'mpif.h' - external func,gradient,fdum - real ran1,ran2,ran3 - include 'COMMON.SETUP' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - dimension muster(mpi_status_size) - dimension var(maxvar),erg(mxch*(mxch+1)/2+1) - double precision d(maxvar),v(1:lv+1),garbage(maxvar) - dimension indx(6) - dimension iv(liv) - dimension idum(1),rdum(1) - double precision przes(3),obrot(3,3) - logical non_conv - data rad /1.745329252d-2/ - common /przechowalnia/ v - - ichuj=0 - 10 continue - ichuj = ichuj + 1 - call mpi_recv(indx,6,mpi_integer,king,idint,CG_COMM, - * muster,ierr) - if (indx(1).eq.0) return -c print *, 'worker ',me,' received order ',n,ichuj - call mpi_recv(var,nvar,mpi_double_precision, - * king,idreal,CG_COMM,muster,ierr) - call mpi_recv(ene0,1,mpi_double_precision, - * king,idreal,CG_COMM,muster,ierr) -c print *, 'worker ',me,' var read ' - - - call deflt(2,iv,liv,lv,v) -* 12 means fresh start, dont call deflt - iv(1)=12 -* max num of fun calls - if (maxfun.eq.0) maxfun=500 - iv(17)=maxfun -* max num of iterations - if (maxmin.eq.0) maxmin=1000 - iv(18)=maxmin -* controls output - iv(19)=2 -* selects output unit -c iv(21)=iout - iv(21)=0 -* 1 means to print out result - iv(22)=0 -* 1 means to print out summary stats - iv(23)=0 -* 1 means to print initial x and d - iv(24)=0 -* min val for v(radfac) default is 0.1 - v(24)=0.1D0 -* max val for v(radfac) default is 4.0 - v(25)=2.0D0 -* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) -* the sumsl default is 0.1 - v(26)=0.1D0 -* false conv if (act fnctn decrease) .lt. v(34) -* the sumsl default is 100*machep - v(34)=v(34)/100.0D0 -* absolute convergence - if (tolf.eq.0.0D0) tolf=1.0D-4 - v(31)=tolf -* relative convergence - if (rtolf.eq.0.0D0) rtolf=1.0D-4 - v(32)=rtolf -* controls initial step size - v(35)=1.0D-1 -* large vals of d correspond to small components of step - do i=1,nphi - d(i)=1.0D-1 - enddo - do i=nphi+1,nvar - d(i)=1.0D-1 - enddo -c minimize energy - - call func(nvar,var,nf,eee,idum,rdum,fdum) - if(eee.gt.1.0d18) then -c print *,'MINIM_JLEE: ',me,' CHUJ NASTAPIL' -c print *,' energy before SUMSL =',eee -c print *,' aborting local minimization' - iv(1)=-1 - v(10)=eee - nf=1 - go to 201 - endif - - call sumsl(nvar,d,var,func,gradient,iv,liv,lv,v,idum,rdum,fdum) -c find which conformation was returned from sumsl - nf=iv(7)+1 - 201 continue -c total # of ftn evaluations (for iwf=0, it includes all minimizations). - indx(4)=nf - indx(5)=iv(1) - eee=v(10) - - call mpi_send(indx,6,mpi_integer,king,idint,CG_COMM, - * ierr) -c print '(a5,i3,15f10.5)', 'ENEX0',indx(1),v(10) - call mpi_send(var,nvar,mpi_double_precision, - * king,idreal,CG_COMM,ierr) - call mpi_send(eee,1,mpi_double_precision,king,idreal, - * CG_COMM,ierr) - call mpi_send(ene0,1,mpi_double_precision,king,idreal, - * CG_COMM,ierr) - go to 10 - - return - end -#endif diff --git a/source/unres/src_MD-restraints-PM/minimize_p.F b/source/unres/src_MD-restraints-PM/minimize_p.F deleted file mode 100644 index c7922c7..0000000 --- a/source/unres/src_MD-restraints-PM/minimize_p.F +++ /dev/null @@ -1,641 +0,0 @@ - subroutine minimize(etot,x,iretcode,nfun) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) -********************************************************************* -* OPTIMIZE sets up SUMSL or DFP and provides a simple interface for * -* the calling subprogram. * -* when d(i)=1.0, then v(35) is the length of the initial step, * -* calculated in the usual pythagorean way. * -* absolute convergence occurs when the function is within v(31) of * -* zero. unless you know the minimum value in advance, abs convg * -* is probably not useful. * -* relative convergence is when the model predicts that the function * -* will decrease by less than v(32)*abs(fun). * -********************************************************************* - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.MINIM' - common /srutu/ icall - dimension iv(liv) - double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar) - double precision energia(0:n_ene) - external func,gradient,fdum - external func_restr,grad_restr - logical not_done,change,reduce -c common /przechowalnia/ v - - icall = 1 - - NOT_DONE=.TRUE. - -c DO WHILE (NOT_DONE) - - call deflt(2,iv,liv,lv,v) -* 12 means fresh start, dont call deflt - iv(1)=12 -* max num of fun calls - if (maxfun.eq.0) maxfun=500 - iv(17)=maxfun -* max num of iterations - if (maxmin.eq.0) maxmin=1000 - iv(18)=maxmin -* controls output - iv(19)=2 -* selects output unit - iv(21)=0 - if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout -* 1 means to print out result - iv(22)=print_min_res -* 1 means to print out summary stats - iv(23)=print_min_stat -* 1 means to print initial x and d - iv(24)=print_min_ini -* min val for v(radfac) default is 0.1 - v(24)=0.1D0 -* max val for v(radfac) default is 4.0 - v(25)=2.0D0 -c v(25)=4.0D0 -* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) -* the sumsl default is 0.1 - v(26)=0.1D0 -* false conv if (act fnctn decrease) .lt. v(34) -* the sumsl default is 100*machep - v(34)=v(34)/100.0D0 -* absolute convergence - if (tolf.eq.0.0D0) tolf=1.0D-4 - v(31)=tolf -* relative convergence - if (rtolf.eq.0.0D0) rtolf=1.0D-4 - v(32)=rtolf -* controls initial step size - v(35)=1.0D-1 -* large vals of d correspond to small components of step - do i=1,nphi - d(i)=1.0D-1 - enddo - do i=nphi+1,nvar - d(i)=1.0D-1 - enddo -cd print *,'Calling SUMSL' -c call var_to_geom(nvar,x) -c call chainbuild -c call etotal(energia(0)) -c etot = energia(0) - IF (mask_r) THEN - call x2xx(x,xx,nvar_restr) - call sumsl(nvar_restr,d,xx,func_restr,grad_restr, - & iv,liv,lv,v,idum,rdum,fdum) - call xx2x(x,xx) - ELSE - call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum) - ENDIF - etot=v(10) - iretcode=iv(1) -cd print *,'Exit SUMSL; return code:',iretcode,' energy:',etot -cd write (iout,'(/a,i4/)') 'SUMSL return code:',iv(1) -c call intout -c change=reduce(x) - call var_to_geom(nvar,x) -c if (change) then -c write (iout,'(a)') 'Reduction worked, minimizing again...' -c else -c not_done=.false. -c endif - call chainbuild -c call etotal(energia(0)) -c etot=energia(0) -c call enerprint(energia(0)) - nfun=iv(6) - -c write (*,*) 'Processor',MyID,' leaves MINIMIZE.' - -c ENDDO ! NOT_DONE - - return - end -#ifdef MPI -c---------------------------------------------------------------------------- - subroutine ergastulum - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.SETUP' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.TIME1' - double precision z(maxres6),d_a_tmp(maxres6) - double precision edum(0:n_ene),time_order(0:10) - double precision Gcopy(maxres2,maxres2) - common /przechowalnia/ Gcopy - integer icall /0/ -C Workers wait for variables and NF, and NFL from the boss - iorder=0 - do while (iorder.ge.0) -c write (*,*) 'Processor',fg_rank,' CG group',kolor, -c & ' receives order from Master' - time00=MPI_Wtime() - call MPI_Bcast(iorder,1,MPI_INTEGER,king,FG_COMM,IERR) - time_Bcast=time_Bcast+MPI_Wtime()-time00 - if (icall.gt.4 .and. iorder.ge.0) - & time_order(iorder)=time_order(iorder)+MPI_Wtime()-time00 - icall=icall+1 -c write (*,*) -c & 'Processor',fg_rank,' completed receive MPI_BCAST order',iorder - if (iorder.eq.0) then - call zerograd - call etotal(edum) -c write (2,*) "After etotal" -c write (2,*) "dimen",dimen," dimen3",dimen3 -c call flush(2) - else if (iorder.eq.2) then - call zerograd - call etotal_short(edum) -c write (2,*) "After etotal_short" -c write (2,*) "dimen",dimen," dimen3",dimen3 -c call flush(2) - else if (iorder.eq.3) then - call zerograd - call etotal_long(edum) -c write (2,*) "After etotal_long" -c write (2,*) "dimen",dimen," dimen3",dimen3 -c call flush(2) - else if (iorder.eq.1) then - call sum_gradient -c write (2,*) "After sum_gradient" -c write (2,*) "dimen",dimen," dimen3",dimen3 -c call flush(2) - else if (iorder.eq.4) then - call ginv_mult(z,d_a_tmp) - else if (iorder.eq.5) then -c Setup MD things for a slave - dimen=(nct-nnt+1)+nside - dimen1=(nct-nnt)+(nct-nnt+1) - dimen3=dimen*3 -c write (2,*) "dimen",dimen," dimen3",dimen3 -c call flush(2) - call int_bounds(dimen,igmult_start,igmult_end) - igmult_start=igmult_start-1 - call MPI_Allgather(3*igmult_start,1,MPI_INTEGER, - & ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR) - my_ng_count=igmult_end-igmult_start - call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1, - & MPI_INTEGER,FG_COMM,IERROR) -c write (2,*) "ng_start",(ng_start(i),i=0,nfgtasks-1) -c write (2,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1) - myginv_ng_count=maxres2*my_ng_count -c write (2,*) "igmult_start",igmult_start," igmult_end", -c & igmult_end," my_ng_count",my_ng_count -c call flush(2) - call MPI_Allgather(maxres2*igmult_start,1,MPI_INTEGER, - & nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR) - call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER, - & nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR) -c write (2,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1) -c write (2,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1) -c call flush(2) -c call MPI_Barrier(FG_COMM,IERROR) - time00=MPI_Wtime() - call MPI_Scatterv(ginv(1,1),nginv_counts(0), - & nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1), - & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR) -#ifdef TIMING - time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00 -#endif - do i=1,dimen - do j=1,2*my_ng_count - ginv(j,i)=gcopy(i,j) - enddo - enddo -c write (2,*) "dimen",dimen," dimen3",dimen3 -c write (2,*) "End MD setup" -c call flush(2) -c write (iout,*) "My chunk of ginv_block" -c call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block) - else if (iorder.eq.6) then - call int_from_cart1(.false.) - else if (iorder.eq.7) then - call chainbuild_cart - else if (iorder.eq.8) then - call intcartderiv - else if (iorder.eq.9) then - call fricmat_mult(z,d_a_tmp) - else if (iorder.eq.10) then - call setup_fricmat - endif - enddo - write (*,*) 'Processor',fg_rank,' CG group',kolor, - & ' absolute rank',myrank,' leves ERGASTULUM.' - write(*,*)'Processor',fg_rank,' wait times for respective orders', - & (' order[',i,']',time_order(i),i=0,10) - return - end -#endif -************************************************************************ - subroutine func(n,x,nf,f,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - common /chuju/ jjj - double precision energia(0:n_ene) - integer jjj - double precision ufparm - external ufparm - integer uiparm(1) - real*8 urparm(1) - dimension x(maxvar) -c if (jjj.gt.0) then -c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n) -c endif - nfl=nf - icg=mod(nf,2)+1 -cd print *,'func',nf,nfl,icg - call var_to_geom(n,x) - call zerograd - call chainbuild -cd write (iout,*) 'ETOTAL called from FUNC' - call etotal(energia(0)) - call sum_gradient - f=energia(0) -c if (jjj.gt.0) then -c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n) -c write (iout,*) 'f=',etot -c jjj=0 -c endif - return - end -************************************************************************ - subroutine func_restr(n,x,nf,f,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - common /chuju/ jjj - double precision energia(0:n_ene) - integer jjj - double precision ufparm - external ufparm - integer uiparm(1) - real*8 urparm(1) - dimension x(maxvar) -c if (jjj.gt.0) then -c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n) -c endif - nfl=nf - icg=mod(nf,2)+1 - call var_to_geom_restr(n,x) - call zerograd - call chainbuild -cd write (iout,*) 'ETOTAL called from FUNC' - call etotal(energia(0)) - call sum_gradient - f=energia(0) -c if (jjj.gt.0) then -c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n) -c write (iout,*) 'f=',etot -c jjj=0 -c endif - return - end -c------------------------------------------------------- - subroutine x2xx(x,xx,n) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - double precision xx(maxvar),x(maxvar) - - do i=1,nvar - varall(i)=x(i) - enddo - - ig=0 - igall=0 - do i=4,nres - igall=igall+1 - if (mask_phi(i).eq.1) then - ig=ig+1 - xx(ig)=x(igall) - endif - enddo - - do i=3,nres - igall=igall+1 - if (mask_theta(i).eq.1) then - ig=ig+1 - xx(ig)=x(igall) - endif - enddo - - do ij=1,2 - do i=2,nres-1 - if (itype(i).ne.10) then - igall=igall+1 - if (mask_side(i).eq.1) then - ig=ig+1 - xx(ig)=x(igall) - endif - endif - enddo - enddo - - n=ig - - return - end - - subroutine xx2x(x,xx) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - double precision xx(maxvar),x(maxvar) - - do i=1,nvar - x(i)=varall(i) - enddo - - ig=0 - igall=0 - do i=4,nres - igall=igall+1 - if (mask_phi(i).eq.1) then - ig=ig+1 - x(igall)=xx(ig) - endif - enddo - - do i=3,nres - igall=igall+1 - if (mask_theta(i).eq.1) then - ig=ig+1 - x(igall)=xx(ig) - endif - enddo - - do ij=1,2 - do i=2,nres-1 - if (itype(i).ne.10) then - igall=igall+1 - if (mask_side(i).eq.1) then - ig=ig+1 - x(igall)=xx(ig) - endif - endif - enddo - enddo - - return - end - -c---------------------------------------------------------- - subroutine minim_dc(etot,iretcode,nfun) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.MINIM' - include 'COMMON.CHAIN' - dimension iv(liv) - double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar) -c common /przechowalnia/ v - - double precision energia(0:n_ene) - external func_dc,grad_dc,fdum - logical not_done,change,reduce - double precision g(maxvar),f1 - - call deflt(2,iv,liv,lv,v) -* 12 means fresh start, dont call deflt - iv(1)=12 -* max num of fun calls - if (maxfun.eq.0) maxfun=500 - iv(17)=maxfun -* max num of iterations - if (maxmin.eq.0) maxmin=1000 - iv(18)=maxmin -* controls output - iv(19)=2 -* selects output unit - iv(21)=0 - if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout -* 1 means to print out result - iv(22)=print_min_res -* 1 means to print out summary stats - iv(23)=print_min_stat -* 1 means to print initial x and d - iv(24)=print_min_ini -* min val for v(radfac) default is 0.1 - v(24)=0.1D0 -* max val for v(radfac) default is 4.0 - v(25)=2.0D0 -c v(25)=4.0D0 -* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) -* the sumsl default is 0.1 - v(26)=0.1D0 -* false conv if (act fnctn decrease) .lt. v(34) -* the sumsl default is 100*machep - v(34)=v(34)/100.0D0 -* absolute convergence - if (tolf.eq.0.0D0) tolf=1.0D-4 - v(31)=tolf -* relative convergence - if (rtolf.eq.0.0D0) rtolf=1.0D-4 - v(32)=rtolf -* controls initial step size - v(35)=1.0D-1 -* large vals of d correspond to small components of step - do i=1,6*nres - d(i)=1.0D-1 - enddo - - k=0 - do i=1,nres-1 - do j=1,3 - k=k+1 - x(k)=dc(j,i) - enddo - enddo - do i=2,nres-1 - if (ialph(i,1).gt.0) then - do j=1,3 - k=k+1 - x(k)=dc(j,i+nres) - enddo - endif - enddo - - call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum) - - k=0 - do i=1,nres-1 - do j=1,3 - k=k+1 - dc(j,i)=x(k) - enddo - enddo - do i=2,nres-1 - if (ialph(i,1).gt.0) then - do j=1,3 - k=k+1 - dc(j,i+nres)=x(k) - enddo - endif - enddo - call chainbuild_cart - -cd call zerograd -cd nf=0 -cd call func_dc(k,x,nf,f,idum,rdum,fdum) -cd call grad_dc(k,x,nf,g,idum,rdum,fdum) -cd -cd do i=1,k -cd x(i)=x(i)+1.0D-5 -cd call func_dc(k,x,nf,f1,idum,rdum,fdum) -cd x(i)=x(i)-1.0D-5 -cd print '(i5,2f15.5)',i,g(i),(f1-f)/1.0D-5 -cd enddo - - etot=v(10) - iretcode=iv(1) - nfun=iv(6) - return - end - - subroutine func_dc(n,x,nf,f,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - double precision energia(0:n_ene) - double precision ufparm - external ufparm - integer uiparm(1) - real*8 urparm(1) - dimension x(maxvar) - nfl=nf -cbad icg=mod(nf,2)+1 - icg=1 - - k=0 - do i=1,nres-1 - do j=1,3 - k=k+1 - dc(j,i)=x(k) - enddo - enddo - do i=2,nres-1 - if (ialph(i,1).gt.0) then - do j=1,3 - k=k+1 - dc(j,i+nres)=x(k) - enddo - endif - enddo - call chainbuild_cart - - call zerograd - call etotal(energia(0)) - f=energia(0) - -cd print *,'func_dc ',nf,nfl,f - - return - end - - subroutine grad_dc(n,x,nf,g,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.MD' - include 'COMMON.IOUNITS' - external ufparm - integer uiparm(1),k - double precision urparm(1) - dimension x(maxvar),g(maxvar) -c -c -c -cbad icg=mod(nf,2)+1 - icg=1 -cd print *,'grad_dc ',nf,nfl,nf-nfl+1,icg - if (nf-nfl+1) 20,30,40 - 20 call func_dc(n,x,nf,f,uiparm,urparm,ufparm) -cd print *,20 - if (nf.eq.0) return - goto 40 - 30 continue -cd print *,30 - k=0 - do i=1,nres-1 - do j=1,3 - k=k+1 - dc(j,i)=x(k) - enddo - enddo - do i=2,nres-1 - if (ialph(i,1).gt.0) then - do j=1,3 - k=k+1 - dc(j,i+nres)=x(k) - enddo - endif - enddo - call chainbuild_cart - -C -C Evaluate the derivatives of virtual bond lengths and SC vectors in variables. -C - 40 call cartgrad -cd print *,40 - k=0 - do i=1,nres-1 - do j=1,3 - k=k+1 - g(k)=gcart(j,i) - enddo - enddo - do i=2,nres-1 - if (ialph(i,1).gt.0) then - do j=1,3 - k=k+1 - g(k)=gxcart(j,i) - enddo - endif - enddo - - return - end diff --git a/source/unres/src_MD-restraints-PM/misc.f b/source/unres/src_MD-restraints-PM/misc.f deleted file mode 100644 index e189839..0000000 --- a/source/unres/src_MD-restraints-PM/misc.f +++ /dev/null @@ -1,203 +0,0 @@ -C $Date: 1994/10/12 17:24:21 $ -C $Revision: 2.5 $ -C -C -C - logical function find_arg(ipos,line,errflag) - parameter (maxlen=80) - character*80 line - character*1 empty /' '/,equal /'='/ - logical errflag -* This function returns .TRUE., if an argument follows keyword keywd; if so -* IPOS will point to the first non-blank character of the argument. Returns -* .FALSE., if no argument follows the keyword; in this case IPOS points -* to the first non-blank character of the next keyword. - do while (line(ipos:ipos) .eq. empty .and. ipos.le.maxlen) - ipos=ipos+1 - enddo - errflag=.false. - if (line(ipos:ipos).eq.equal) then - find_arg=.true. - ipos=ipos+1 - do while (line(ipos:ipos) .eq. empty .and. ipos.le.maxlen) - ipos=ipos+1 - enddo - if (ipos.gt.maxlen) errflag=.true. - else - find_arg=.false. - endif - return - end - logical function find_group(iunit,jout,key1) - character*(*) key1 - character*80 karta,ucase - integer ilen - external ilen - logical lcom - rewind (iunit) - karta=' ' - ll=ilen(key1) - do while (index(ucase(karta),key1(1:ll)).eq.0.or.lcom(1,karta)) - read (iunit,'(a)',end=10) karta - enddo - write (jout,'(2a)') '> ',karta(1:78) - find_group=.true. - return - 10 find_group=.false. - return - end - logical function iblnk(charc) - character*1 charc - integer n - n = ichar(charc) - iblnk = (n.eq.9) .or. (n.eq.10) .or. (charc.eq. ' ') - return - end - integer function ilen(string) - character*(*) string - logical iblnk - - ilen = len(string) -1 if ( ilen .gt. 0 ) then - if ( iblnk( string(ilen:ilen) ) ) then - ilen = ilen - 1 - goto 1 - endif - endif - return - end - integer function in_keywd_set(nkey,ikey,narg,keywd,keywdset) - character*16 keywd,keywdset(1:nkey,0:nkey) - character*16 ucase - do i=1,narg - if (ucase(keywd).eq.keywdset(i,ikey)) then -* Match found - in_keywd_set=i - return - endif - enddo -* No match to the allowed set of keywords if this point is reached. - in_keywd_set=0 - return - end - character*(*) function lcase(string) - integer i, k, idiff - character*(*) string - character*1 c - character*40 chtmp -c - i = len(lcase) - k = len(string) - if (i .lt. k) then - k = i - if (string(k+1:) .ne. ' ') then - chtmp = string - endif - endif - idiff = ichar('a') - ichar('A') - lcase = string - do 99 i = 1, k - c = string(i:i) - if (lge(c,'A') .and. lle(c,'Z')) then - lcase(i:i) = char(ichar(c) + idiff) - endif - 99 continue - return - end - logical function lcom(ipos,karta) - character*80 karta - character koment(2) /'!','#'/ - lcom=.false. - do i=1,2 - if (karta(ipos:ipos).eq.koment(i)) lcom=.true. - enddo - return - end - logical function lower_case(ch) - character*(*) ch - lower_case=(ch.ge.'a' .and. ch.le.'z') - return - end - subroutine mykey(line,keywd,ipos,blankline,errflag) -* This subroutine seeks a non-empty substring keywd in the string LINE. -* The substring begins with the first character different from blank and -* "=" encountered right to the pointer IPOS (inclusively) and terminates -* at the character left to the first blank or "=". When the subroutine is -* exited, the pointer IPOS is moved to the position of the terminator in LINE. -* The logical variable BLANKLINE is set at .TRUE., if LINE(IPOS:) contains -* only separators or the maximum length of the data line (80) has been reached. -* The logical variable ERRFLAG is set at .TRUE. if the string -* consists only from a "=". - parameter (maxlen=80) - character*1 empty /' '/,equal /'='/,comma /','/ - character*(*) keywd - character*80 line - logical blankline,errflag,lcom - errflag=.false. - do while (line(ipos:ipos).eq.empty .and. (ipos.le.maxlen)) - ipos=ipos+1 - enddo - if (ipos.gt.maxlen .or. lcom(ipos,line) ) then -* At this point the rest of the input line turned out to contain only blanks -* or to be commented out. - blankline=.true. - return - endif - blankline=.false. - istart=ipos -* Checks whether the current char is a separator. - do while (line(ipos:ipos).ne.empty .and. line(ipos:ipos).ne.equal - & .and. line(ipos:ipos).ne.comma .and. ipos.le.maxlen) - ipos=ipos+1 - enddo - iend=ipos-1 -* Error flag set to .true., if the length of the keyword was found less than 1. - if (iend.lt.istart) then - errflag=.true. - return - endif - keywd=line(istart:iend) - return - end - subroutine numstr(inum,numm) - character*10 huj /'0123456789'/ - character*(*) numm - inumm=inum - inum1=inumm/10 - inum2=inumm-10*inum1 - inumm=inum1 - numm(3:3)=huj(inum2+1:inum2+1) - inum1=inumm/10 - inum2=inumm-10*inum1 - inumm=inum1 - numm(2:2)=huj(inum2+1:inum2+1) - inum1=inumm/10 - inum2=inumm-10*inum1 - inumm=inum1 - numm(1:1)=huj(inum2+1:inum2+1) - return - end - character*(*) function ucase(string) - integer i, k, idiff - character*(*) string - character*1 c - character*40 chtmp -c - i = len(ucase) - k = len(string) - if (i .lt. k) then - k = i - if (string(k+1:) .ne. ' ') then - chtmp = string - endif - endif - idiff = ichar('a') - ichar('A') - ucase = string - do 99 i = 1, k - c = string(i:i) - if (lge(c,'a') .and. lle(c,'z')) then - ucase(i:i) = char(ichar(c) - idiff) - endif - 99 continue - return - end diff --git a/source/unres/src_MD-restraints-PM/moments.f b/source/unres/src_MD-restraints-PM/moments.f deleted file mode 100644 index 5adbf21..0000000 --- a/source/unres/src_MD-restraints-PM/moments.f +++ /dev/null @@ -1,328 +0,0 @@ - subroutine inertia_tensor -c Calculating the intertia tensor for the entire protein in order to -c remove the perpendicular components of velocity matrix which cause -c the molecule to rotate. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision Im(3,3),Imcp(3,3),cm(3),pr(3),M_SC, - & eigvec(3,3),Id(3,3),eigval(3),L(3),vp(3),vrot(3), - & vpp(3,0:MAXRES),vs_p(3),pr1(3,3), - & pr2(3,3),pp(3),incr(3),v(3),mag,mag2 - common /gucio/ cm - integer iti,inres - do i=1,3 - do j=1,3 - Im(i,j)=0.0d0 - pr1(i,j)=0.0d0 - pr2(i,j)=0.0d0 - enddo - L(i)=0.0d0 - cm(i)=0.0d0 - vrot(i)=0.0d0 - enddo -c calculating the center of the mass of the protein - do i=nnt,nct-1 - do j=1,3 - cm(j)=cm(j)+c(j,i)+0.5d0*dc(j,i) - enddo - enddo - do j=1,3 - cm(j)=mp*cm(j) - enddo - M_SC=0.0d0 - do i=nnt,nct - iti=itype(i) - M_SC=M_SC+msc(iti) - inres=i+nres - do j=1,3 - cm(j)=cm(j)+msc(iti)*c(j,inres) - enddo - enddo - do j=1,3 - cm(j)=cm(j)/(M_SC+(nct-nnt)*mp) - enddo - - do i=nnt,nct-1 - do j=1,3 - pr(j)=c(j,i)+0.5d0*dc(j,i)-cm(j) - enddo - Im(1,1)=Im(1,1)+mp*(pr(2)*pr(2)+pr(3)*pr(3)) - Im(1,2)=Im(1,2)-mp*pr(1)*pr(2) - Im(1,3)=Im(1,3)-mp*pr(1)*pr(3) - Im(2,3)=Im(2,3)-mp*pr(2)*pr(3) - Im(2,2)=Im(2,2)+mp*(pr(3)*pr(3)+pr(1)*pr(1)) - Im(3,3)=Im(3,3)+mp*(pr(1)*pr(1)+pr(2)*pr(2)) - enddo - - do i=nnt,nct - iti=itype(i) - inres=i+nres - do j=1,3 - pr(j)=c(j,inres)-cm(j) - enddo - Im(1,1)=Im(1,1)+msc(iti)*(pr(2)*pr(2)+pr(3)*pr(3)) - Im(1,2)=Im(1,2)-msc(iti)*pr(1)*pr(2) - Im(1,3)=Im(1,3)-msc(iti)*pr(1)*pr(3) - Im(2,3)=Im(2,3)-msc(iti)*pr(2)*pr(3) - Im(2,2)=Im(2,2)+msc(iti)*(pr(3)*pr(3)+pr(1)*pr(1)) - Im(3,3)=Im(3,3)+msc(iti)*(pr(1)*pr(1)+pr(2)*pr(2)) - enddo - - do i=nnt,nct-1 - Im(1,1)=Im(1,1)+Ip*(1-dc_norm(1,i)*dc_norm(1,i))* - & vbld(i+1)*vbld(i+1)*0.25d0 - Im(1,2)=Im(1,2)+Ip*(-dc_norm(1,i)*dc_norm(2,i))* - & vbld(i+1)*vbld(i+1)*0.25d0 - Im(1,3)=Im(1,3)+Ip*(-dc_norm(1,i)*dc_norm(3,i))* - & vbld(i+1)*vbld(i+1)*0.25d0 - Im(2,3)=Im(2,3)+Ip*(-dc_norm(2,i)*dc_norm(3,i))* - & vbld(i+1)*vbld(i+1)*0.25d0 - Im(2,2)=Im(2,2)+Ip*(1-dc_norm(2,i)*dc_norm(2,i))* - & vbld(i+1)*vbld(i+1)*0.25d0 - Im(3,3)=Im(3,3)+Ip*(1-dc_norm(3,i)*dc_norm(3,i))* - & vbld(i+1)*vbld(i+1)*0.25d0 - enddo - - - do i=nnt,nct - if (itype(i).ne.10) then - iti=itype(i) - inres=i+nres - Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)* - & dc_norm(1,inres))*vbld(inres)*vbld(inres) - Im(1,2)=Im(1,2)-Isc(iti)*(dc_norm(1,inres)* - & dc_norm(2,inres))*vbld(inres)*vbld(inres) - Im(1,3)=Im(1,3)-Isc(iti)*(dc_norm(1,inres)* - & dc_norm(3,inres))*vbld(inres)*vbld(inres) - Im(2,3)=Im(2,3)-Isc(iti)*(dc_norm(2,inres)* - & dc_norm(3,inres))*vbld(inres)*vbld(inres) - Im(2,2)=Im(2,2)+Isc(iti)*(1-dc_norm(2,inres)* - & dc_norm(2,inres))*vbld(inres)*vbld(inres) - Im(3,3)=Im(3,3)+Isc(iti)*(1-dc_norm(3,inres)* - & dc_norm(3,inres))*vbld(inres)*vbld(inres) - endif - enddo - - call angmom(cm,L) -c write(iout,*) "The angular momentum before adjustment:" -c write(iout,*) (L(j),j=1,3) - - Im(2,1)=Im(1,2) - Im(3,1)=Im(1,3) - Im(3,2)=Im(2,3) - -c Copying the Im matrix for the djacob subroutine - do i=1,3 - do j=1,3 - Imcp(i,j)=Im(i,j) - Id(i,j)=0.0d0 - enddo - enddo - -c Finding the eigenvectors and eignvalues of the inertia tensor - call djacob(3,3,10000,1.0d-10,Imcp,eigvec,eigval) -c write (iout,*) "Eigenvalues & Eigenvectors" -c write (iout,'(5x,3f10.5)') (eigval(i),i=1,3) -c write (iout,*) -c do i=1,3 -c write (iout,'(i5,3f10.5)') i,(eigvec(i,j),j=1,3) -c enddo -c Constructing the diagonalized matrix - do i=1,3 - if (dabs(eigval(i)).gt.1.0d-15) then - Id(i,i)=1.0d0/eigval(i) - else - Id(i,i)=0.0d0 - endif - enddo - do i=1,3 - do j=1,3 - Imcp(i,j)=eigvec(j,i) - enddo - enddo - do i=1,3 - do j=1,3 - do k=1,3 - pr1(i,j)=pr1(i,j)+Id(i,k)*Imcp(k,j) - enddo - enddo - enddo - do i=1,3 - do j=1,3 - do k=1,3 - pr2(i,j)=pr2(i,j)+eigvec(i,k)*pr1(k,j) - enddo - enddo - enddo -c Calculating the total rotational velocity of the molecule - do i=1,3 - do j=1,3 - vrot(i)=vrot(i)+pr2(i,j)*L(j) - enddo - enddo -c Resetting the velocities - do i=nnt,nct-1 - call vecpr(vrot(1),dc(1,i),vp) - do j=1,3 - d_t(j,i)=d_t(j,i)-vp(j) - enddo - enddo - do i=nnt,nct - if(itype(i).ne.10) then - inres=i+nres - call vecpr(vrot(1),dc(1,inres),vp) - do j=1,3 - d_t(j,inres)=d_t(j,inres)-vp(j) - enddo - endif - enddo - call angmom(cm,L) -c write(iout,*) "The angular momentum after adjustment:" -c write(iout,*) (L(j),j=1,3) - return - end -c---------------------------------------------------------------------------- - subroutine angmom(cm,L) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - - double precision L(3),cm(3),pr(3),vp(3),vrot(3),incr(3),v(3), - & pp(3) - integer iti,inres -c Calculate the angular momentum - do j=1,3 - L(j)=0.0d0 - enddo - do j=1,3 - incr(j)=d_t(j,0) - enddo - do i=nnt,nct-1 - do j=1,3 - pr(j)=c(j,i)+0.5d0*dc(j,i)-cm(j) - enddo - do j=1,3 - v(j)=incr(j)+0.5d0*d_t(j,i) - enddo - do j=1,3 - incr(j)=incr(j)+d_t(j,i) - enddo - call vecpr(pr(1),v(1),vp) - do j=1,3 - L(j)=L(j)+mp*vp(j) - enddo - do j=1,3 - pr(j)=0.5d0*dc(j,i) - pp(j)=0.5d0*d_t(j,i) - enddo - call vecpr(pr(1),pp(1),vp) - do j=1,3 - L(j)=L(j)+Ip*vp(j) - enddo - enddo - do j=1,3 - incr(j)=d_t(j,0) - enddo - do i=nnt,nct - iti=itype(i) - inres=i+nres - do j=1,3 - pr(j)=c(j,inres)-cm(j) - enddo - if (itype(i).ne.10) then - do j=1,3 - v(j)=incr(j)+d_t(j,inres) - enddo - else - do j=1,3 - v(j)=incr(j) - enddo - endif - call vecpr(pr(1),v(1),vp) -c write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3), -c & " v",(v(j),j=1,3)," vp",(vp(j),j=1,3) - do j=1,3 - L(j)=L(j)+msc(iti)*vp(j) - enddo -c write (iout,*) "L",(l(j),j=1,3) - if (itype(i).ne.10) then - do j=1,3 - v(j)=incr(j)+d_t(j,inres) - enddo - call vecpr(dc(1,inres),d_t(1,inres),vp) - do j=1,3 - L(j)=L(j)+Isc(iti)*vp(j) - enddo - endif - do j=1,3 - incr(j)=incr(j)+d_t(j,i) - enddo - enddo - return - end -c------------------------------------------------------------------------------ - subroutine vcm_vel(vcm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - double precision vcm(3),vv(3),summas,amas - do j=1,3 - vcm(j)=0.0d0 - vv(j)=d_t(j,0) - enddo - summas=0.0d0 - do i=nnt,nct - if (i.lt.nct) then - summas=summas+mp - do j=1,3 - vcm(j)=vcm(j)+mp*(vv(j)+0.5d0*d_t(j,i)) - enddo - endif - amas=msc(itype(i)) - summas=summas+amas - if (itype(i).ne.10) then - do j=1,3 - vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres)) - enddo - else - do j=1,3 - vcm(j)=vcm(j)+amas*vv(j) - enddo - endif - do j=1,3 - vv(j)=vv(j)+d_t(j,i) - enddo - enddo -c write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas - do j=1,3 - vcm(j)=vcm(j)/summas - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/muca_md.f b/source/unres/src_MD-restraints-PM/muca_md.f deleted file mode 100644 index c10a6a7..0000000 --- a/source/unres/src_MD-restraints-PM/muca_md.f +++ /dev/null @@ -1,334 +0,0 @@ - subroutine muca_delta(remd_t_bath,remd_ene,i,iex,delta) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MUCA' - include 'COMMON.MD' - double precision remd_t_bath(maxprocs) - double precision remd_ene(maxprocs) - double precision muca_ene - double precision betai,betaiex,delta - - betai=1.0/(Rb*remd_t_bath(i)) - betaiex=1.0/(Rb*remd_t_bath(iex)) - - delta=betai*(muca_ene(remd_ene(iex),i,remd_t_bath)- - & muca_ene(remd_ene(i),i,remd_t_bath)) - & -betaiex*(muca_ene(remd_ene(iex),iex,remd_t_bath)- - & muca_ene(remd_ene(i),iex,remd_t_bath)) - - return - end - - double precision function muca_ene(energy,i,remd_t_bath) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MUCA' - include 'COMMON.MD' - double precision y,yp,energy - double precision remd_t_bath(maxprocs) - integer i - - if (energy.lt.elowi(i)) then - call splint(emuca,nemuca,nemuca2,nmuca,elowi(i),y,yp) - muca_ene=remd_t_bath(i)*Rb*(yp*(energy-elowi(i))+y) - elseif (energy.gt.ehighi(i)) then - call splint(emuca,nemuca,nemuca2,nmuca,ehighi(i),y,yp) - muca_ene=remd_t_bath(i)*Rb*(yp*(energy-ehighi(i))+y) - else - call splint(emuca,nemuca,nemuca2,nmuca,energy,y,yp) - muca_ene=remd_t_bath(i)*Rb*y - endif - return - end - - subroutine read_muca - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MUCA' - include 'COMMON.CONTROL' - include 'COMMON.MD' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision yp1,ypn,yp,x,muca_factor,y,muca_ene - imtime=0 - do i=1,4*maxres - hist(i)=0 - enddo - if (modecalc.eq.14.and..not.remd_tlist) then - print *,"MUCAREMD works only with TLIST" - stop - endif - open(89,file='muca.input') - read(89,*) - read(89,*) - if (modecalc.eq.14) then - read(89,*) (elowi(i),ehighi(i),i=1,nrep) - if (remd_mlist) then - k=0 - do i=1,nrep - do j=1,remd_m(i) - i2rep(k)=i - k=k+1 - enddo - enddo - elow=elowi(i2rep(me)) - ehigh=ehighi(i2rep(me)) - elowi(me+1)=elow - ehighi(me+1)=ehigh - else - elow=elowi(me+1) - ehigh=ehighi(me+1) - endif - else - read(89,*) elow,ehigh - elowi(1)=elow - ehighi(1)=ehigh - endif - i=0 - do while(.true.) - i=i+1 - read(89,*,end=100) emuca(i),nemuca(i) -cd nemuca(i)=nemuca(i)*remd_t(me+1)*Rb - enddo - 100 continue - nmuca=i-1 - hbin=emuca(nmuca)-emuca(nmuca-1) - write (iout,*) 'hbin',hbin - write (iout,*) me,'elow,ehigh',elow,ehigh - yp1=0 - ypn=0 - call spline(emuca,nemuca,nmuca,yp1,ypn,nemuca2) - factor_min=0.0d0 - factor_min=muca_factor(ehigh) - call print_muca - return - end - - - subroutine print_muca - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MUCA' - include 'COMMON.CONTROL' - include 'COMMON.MD' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision yp1,ypn,yp,x,muca_factor,y,muca_ene - double precision dummy(maxprocs) - - if (remd_mlist) then - k=0 - do i=1,nrep - do j=1,remd_m(i) - i2rep(k)=i - k=k+1 - enddo - enddo - endif - - do i=1,nmuca -c print *,'nemuca ',emuca(i),nemuca(i) - do j=0,4 - x=emuca(i)+hbin/5*j - if (modecalc.eq.14) then - if (remd_mlist) then - yp=muca_factor(x)*remd_t(i2rep(me))*Rb - dummy(me+1)=remd_t(i2rep(me)) - y=muca_ene(x,me+1,dummy) - else - yp=muca_factor(x)*remd_t(me+1)*Rb - y=muca_ene(x,me+1,remd_t) - endif - write (iout,'(i4,i12,a12,2f15.5,a10,f15.5)') me,imtime, - & 'muca factor ',x,yp,' muca ene',y - else - yp=muca_factor(x)*t_bath*Rb - dummy(1)=t_bath - y=muca_ene(x,1,dummy) - write (iout,'(i4,i12,a12,2f15.5,a10,f15.5)') me,imtime, - & 'muca factor ',x,yp,' muca ene',y - endif - enddo - enddo - if(mucadyn.gt.0) then - do i=1,nmuca - write(iout,'(a13,i8,2f12.5)') 'nemuca after ', - & imtime,emuca(i),nemuca(i) - enddo - endif - return - end - - subroutine muca_update(energy) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MUCA' - include 'COMMON.CONTROL' - include 'COMMON.MD' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - double precision energy - double precision yp1,ypn - integer k - logical lnotend - - k=int((energy-emuca(1))/hbin)+1 - - IF(muca_smooth.eq.1.or.muca_smooth.eq.3) THEN - if(energy.ge.ehigh) - & write (iout,*) 'MUCA reject',energy,emuca(k) - if(energy.ge.ehigh.and.(energy-ehigh).lt.hbin) then - write (iout,*) 'MUCA ehigh',energy,emuca(k) - do i=k,nmuca - hist(i)=hist(i)+1 - enddo - endif - if(k.gt.0.and.energy.lt.ehigh) hist(k)=hist(k)+1 - ELSE - if(k.gt.0.and.k.lt.4*maxres) hist(k)=hist(k)+1 - ENDIF - if(mod(imtime,mucadyn).eq.0) then - - do i=1,nmuca - IF(muca_smooth.eq.2.or.muca_smooth.eq.3) THEN - nemuca(i)=nemuca(i)+dlog(hist(i)+1) - ELSE - if (hist(i).gt.0) hist(i)=dlog(hist(i)) - nemuca(i)=nemuca(i)+hist(i) - ENDIF - hist(i)=0 - write(iout,'(a24,i8,2f12.5)')'nemuca before smoothing ', - & imtime,emuca(i),nemuca(i) - enddo - - - lnotend=.true. - ismooth=0 - ist=2 - ien=nmuca-1 - IF(muca_smooth.eq.1.or.muca_smooth.eq.3) THEN -c lnotend=.false. -c do i=1,nmuca-1 -c do j=i+1,nmuca -c if(nemuca(j).lt.nemuca(i)) lnotend=.true. -c enddo -c enddo - do while(lnotend) - ismooth=ismooth+1 - write (iout,*) 'MUCA update smoothing',ist,ien - do i=ist,ien - nemuca(i)=(nemuca(i-1)+nemuca(i)+nemuca(i+1))/3 - enddo - lnotend=.false. - ist=0 - ien=0 - do i=1,nmuca-1 - do j=i+1,nmuca - if(nemuca(j).lt.nemuca(i)) then - lnotend=.true. - if(ist.eq.0) ist=i-1 - if(ien.lt.j+1) ien=j+1 - endif - enddo - enddo - enddo - ENDIF - - write (iout,*) 'MUCA update ',imtime,' smooth= ',ismooth - yp1=0 - ypn=0 - call spline(emuca,nemuca,nmuca,yp1,ypn,nemuca2) - call print_muca - - endif - return - end - - double precision function muca_factor(energy) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MUCA' - double precision y,yp,energy - - if (energy.lt.elow) then - call splint(emuca,nemuca,nemuca2,nmuca,elow,y,yp) - elseif (energy.gt.ehigh) then - call splint(emuca,nemuca,nemuca2,nmuca,ehigh,y,yp) - else - call splint(emuca,nemuca,nemuca2,nmuca,energy,y,yp) - endif - - if(yp.ge.factor_min) then - muca_factor=yp - else - muca_factor=factor_min - endif -cd print *,'energy, muca_factor',energy,muca_factor - return - end - - - SUBROUTINE spline(x,y,n,yp1,ypn,y2) - INTEGER n,NMAX - REAL*8 yp1,ypn,x(n),y(n),y2(n) - PARAMETER (NMAX=500) - INTEGER i,k - REAL*8 p,qn,sig,un,u(NMAX) - if (yp1.gt..99e30) then - y2(1)=0. - u(1)=0. - else - y2(1)=-0.5 - u(1)=(3./(x(2)-x(1)))*((y(2)-y(1))/(x(2)-x(1))-yp1) - endif - do i=2,n-1 - sig=(x(i)-x(i-1))/(x(i+1)-x(i-1)) - p=sig*y2(i-1)+2. - y2(i)=(sig-1.)/p - u(i)=(6.*((y(i+1)-y(i))/(x(i+1)-x(i))-(y(i)-y(i-1)) - * /(x(i)-x(i-1)))/(x(i+1)-x(i-1))-sig*u(i-1))/p - enddo - if (ypn.gt..99e30) then - qn=0. - un=0. - else - qn=0.5 - un=(3./(x(n)-x(n-1)))*(ypn-(y(n)-y(n-1))/(x(n)-x(n-1))) - endif - y2(n)=(un-qn*u(n-1))/(qn*y2(n-1)+1.) - do k=n-1,1,-1 - y2(k)=y2(k)*y2(k+1)+u(k) - enddo - return - END - - - SUBROUTINE splint(xa,ya,y2a,n,x,y,yp) - INTEGER n - REAL*8 x,y,xa(n),y2a(n),ya(n),yp - INTEGER k,khi,klo - REAL*8 a,b,h - klo=1 - khi=n - 1 if (khi-klo.gt.1) then - k=(khi+klo)/2 - if (xa(k).gt.x) then - khi=k - else - klo=k - endif - goto 1 - endif - h=xa(khi)-xa(klo) - if (h.eq.0.) pause 'bad xa input in splint' - a=(xa(khi)-x)/h - b=(x-xa(klo))/h - y=a*ya(klo)+b*ya(khi)+ - * ((a**3-a)*y2a(klo)+(b**3-b)*y2a(khi))*(h**2)/6. - yp=-ya(klo)/h+ya(khi)/h-3*(a**2)*y2a(klo)*h/6. - + +(3*(b**2)-1)*y2a(khi)*h/6. - return - END diff --git a/source/unres/src_MD-restraints-PM/parmread.F b/source/unres/src_MD-restraints-PM/parmread.F deleted file mode 100644 index 030d64e..0000000 --- a/source/unres/src_MD-restraints-PM/parmread.F +++ /dev/null @@ -1,1036 +0,0 @@ - subroutine parmread -C -C Read the parameters of the probability distributions of the virtual-bond -C valence angles and the side chains and energy parameters. -C -C Important! Energy-term weights ARE NOT read here; they are read from the -C main input file instead, because NO defaults have yet been set for these -C parameters. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" - integer IERROR -#endif - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.TORSION' - include 'COMMON.SCCOR' - include 'COMMON.SCROT' - include 'COMMON.FFIELD' - include 'COMMON.NAMES' - include 'COMMON.SBRIDGE' - include 'COMMON.MD' - include 'COMMON.SETUP' - character*1 t1,t2,t3 - character*1 onelett(4) /"G","A","P","D"/ - logical lprint,LaTeX - dimension blower(3,3,maxlob) - dimension b(13) - character*3 lancuch,ucase -C -C For printing parameters after they are read set the following in the UNRES -C C-shell script: -C -C setenv PRINT_PARM YES -C -C To print parameters in LaTeX format rather than as ASCII tables: -C -C setenv LATEX YES -C - call getenv_loc("PRINT_PARM",lancuch) - lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y") - call getenv_loc("LATEX",lancuch) - LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y") -C - dwa16=2.0d0**(1.0d0/6.0d0) - itypro=20 -C Assign virtual-bond length - vbl=3.8D0 - vblinv=1.0D0/vbl - vblinv2=vblinv*vblinv -c -c Read the virtual-bond parameters, masses, and moments of inertia -c and Stokes' radii of the peptide group and side chains -c -#ifdef CRYST_BOND - read (ibond,*) vbldp0,akp,mp,ip,pstok - do i=1,ntyp - nbondterm(i)=1 - read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i) - dsc(i) = vbldsc0(1,i) - if (i.eq.10) then - dsc_inv(i)=0.0D0 - else - dsc_inv(i)=1.0D0/dsc(i) - endif - enddo -#else - read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok - do i=1,ntyp - read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i), - & j=1,nbondterm(i)),msc(i),isc(i),restok(i) - dsc(i) = vbldsc0(1,i) - if (i.eq.10) then - dsc_inv(i)=0.0D0 - else - dsc_inv(i)=1.0D0/dsc(i) - endif - enddo -#endif - if (lprint) then - write(iout,'(/a/)')"Dynamic constants of the interaction sites:" - write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K','A0','mass', - & 'inertia','Pstok' - write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0,mp,ip,pstok - do i=1,ntyp - write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i), - & vbldsc0(1,i),aksc(1,i),abond0(1,i),msc(i),isc(i),restok(i) - do j=2,nbondterm(i) - write (iout,'(13x,3f10.5)') - & vbldsc0(j,i),aksc(j,i),abond0(j,i) - enddo - enddo - endif -#ifdef CRYST_THETA -C -C Read the parameters of the probability distribution/energy expression -C of the virtual-bond valence angles theta -C - do i=1,ntyp - read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), - & (bthet(j,i),j=1,2) - read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 - enddo - close (ithep) - if (lprint) then - if (.not.LaTeX) then - write (iout,'(a)') - & 'Parameters of the virtual-bond valence angles:' - write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:', - & ' ATHETA0 ',' A1 ',' A2 ', - & ' B1 ',' B2 ' - do i=1,ntyp - write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i, - & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) - enddo - write (iout,'(/a/9x,5a/79(1h-))') - & 'Parameters of the expression for sigma(theta_c):', - & ' ALPH0 ',' ALPH1 ',' ALPH2 ', - & ' ALPH3 ',' SIGMA0C ' - do i=1,ntyp - write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i, - & (polthet(j,i),j=0,3),sigc0(i) - enddo - write (iout,'(/a/9x,5a/79(1h-))') - & 'Parameters of the second gaussian:', - & ' THETA0 ',' SIGMA0 ',' G1 ', - & ' G2 ',' G3 ' - do i=1,ntyp - write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i), - & sig0(i),(gthet(j,i),j=1,3) - enddo - else - write (iout,'(a)') - & 'Parameters of the virtual-bond valence angles:' - write (iout,'(/a/9x,5a/79(1h-))') - & 'Coefficients of expansion', - & ' theta0 ',' a1*10^2 ',' a2*10^2 ', - & ' b1*10^1 ',' b2*10^1 ' - do i=1,ntyp - write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i), - & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2) - enddo - write (iout,'(/a/9x,5a/79(1h-))') - & 'Parameters of the expression for sigma(theta_c):', - & ' alpha0 ',' alph1 ',' alph2 ', - & ' alhp3 ',' sigma0c ' - do i=1,ntyp - write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i), - & (polthet(j,i),j=0,3),sigc0(i) - enddo - write (iout,'(/a/9x,5a/79(1h-))') - & 'Parameters of the second gaussian:', - & ' theta0 ',' sigma0*10^2 ',' G1*10^-1', - & ' G2 ',' G3*10^1 ' - do i=1,ntyp - write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i), - & 100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0 - enddo - endif - endif -#else -C -C Read the parameters of Utheta determined from ab initio surfaces -C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 -C - read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2, - & ntheterm3,nsingle,ndouble - nntheterm=max0(ntheterm,ntheterm2,ntheterm3) - read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1) - do i=1,maxthetyp - do j=1,maxthetyp - do k=1,maxthetyp - aa0thet(i,j,k)=0.0d0 - do l=1,ntheterm - aathet(l,i,j,k)=0.0d0 - enddo - do l=1,ntheterm2 - do m=1,nsingle - bbthet(m,l,i,j,k)=0.0d0 - ccthet(m,l,i,j,k)=0.0d0 - ddthet(m,l,i,j,k)=0.0d0 - eethet(m,l,i,j,k)=0.0d0 - enddo - enddo - do l=1,ntheterm3 - do m=1,ndouble - do mm=1,ndouble - ffthet(mm,m,l,i,j,k)=0.0d0 - ggthet(mm,m,l,i,j,k)=0.0d0 - enddo - enddo - enddo - enddo - enddo - enddo - do i=1,nthetyp - do j=1,nthetyp - do k=1,nthetyp - read (ithep,'(3a)',end=111,err=111) res1,res2,res3 - read (ithep,*,end=111,err=111) aa0thet(i,j,k) - read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm) - read (ithep,*,end=111,err=111) - & ((bbthet(lll,ll,i,j,k),lll=1,nsingle), - & (ccthet(lll,ll,i,j,k),lll=1,nsingle), - & (ddthet(lll,ll,i,j,k),lll=1,nsingle), - & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2) - read (ithep,*,end=111,err=111) - & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k), - & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k), - & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3) - enddo - enddo - enddo -C -C For dummy ends assign glycine-type coefficients of theta-only terms; the -C coefficients of theta-and-gamma-dependent terms are zero. -C - do i=1,nthetyp - do j=1,nthetyp - do l=1,ntheterm - aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1) - aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j) - enddo - aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1) - aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j) - enddo - do l=1,ntheterm - aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1) - enddo - aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1) - enddo -C -C Control printout of the coefficients of virtual-bond-angle potentials -C - if (lprint) then - write (iout,'(//a)') 'Parameter of virtual-bond-angle potential' - do i=1,nthetyp+1 - do j=1,nthetyp+1 - do k=1,nthetyp+1 - write (iout,'(//4a)') - & 'Type ',onelett(i),onelett(j),onelett(k) - write (iout,'(//a,10x,a)') " l","a[l]" - write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k) - write (iout,'(i2,1pe15.5)') - & (l,aathet(l,i,j,k),l=1,ntheterm) - do l=1,ntheterm2 - write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))') - & "b",l,"c",l,"d",l,"e",l - do m=1,nsingle - write (iout,'(i2,4(1pe15.5))') m, - & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k), - & ddthet(m,l,i,j,k),eethet(m,l,i,j,k) - enddo - enddo - do l=1,ntheterm3 - write (iout,'(//3hm,n,4(6x,a,5h[m,n,,i1,1h]))') - & "f+",l,"f-",l,"g+",l,"g-",l - do m=2,ndouble - do n=1,m-1 - write (iout,'(i1,1x,i1,4(1pe15.5))') n,m, - & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k), - & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k) - enddo - enddo - enddo - enddo - enddo - enddo - call flush(iout) - endif - write (2,*) "Start reading THETA_PDB" - do i=1,ntyp - read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), - & (bthet(j,i),j=1,2) - read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 - enddo - write (2,*) "End reading THETA_PDB" - close (ithep_pdb) -#endif - close(ithep) -#ifdef CRYST_SC -C -C Read the parameters of the probability distribution/energy expression -C of the side chains. -C - do i=1,ntyp - read (irotam,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i) - if (i.eq.10) then - dsc_inv(i)=0.0D0 - else - dsc_inv(i)=1.0D0/dsc(i) - endif - if (i.ne.10) then - do j=1,nlob(i) - do k=1,3 - do l=1,3 - blower(l,k,j)=0.0D0 - enddo - enddo - enddo - bsc(1,i)=0.0D0 - read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3), - & ((blower(k,l,1),l=1,k),k=1,3) - do j=2,nlob(i) - read (irotam,*,end=112,err=112) bsc(j,i) - read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3), - & ((blower(k,l,j),l=1,k),k=1,3) - enddo - do j=1,nlob(i) - do k=1,3 - do l=1,k - akl=0.0D0 - do m=1,3 - akl=akl+blower(k,m,j)*blower(l,m,j) - enddo - gaussc(k,l,j,i)=akl - gaussc(l,k,j,i)=akl - enddo - enddo - enddo - endif - enddo - close (irotam) - if (lprint) then - write (iout,'(/a)') 'Parameters of side-chain local geometry' - do i=1,ntyp - nlobi=nlob(i) - if (nlobi.gt.0) then - if (LaTeX) then - write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i), - & ' # of gaussian lobes:',nlobi,' dsc:',dsc(i) - write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))') - & 'log h',(bsc(j,i),j=1,nlobi) - write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))') - & 'x',((censc(k,j,i),k=1,3),j=1,nlobi) - do k=1,3 - write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))') - & ((gaussc(k,l,j,i),l=1,3),j=1,nlobi) - enddo - else - write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi) - write (iout,'(a,f10.4,4(16x,f10.4))') - & 'Center ',(bsc(j,i),j=1,nlobi) - write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3), - & j=1,nlobi) - write (iout,'(a)') - endif - endif - enddo - endif -#else -C -C Read scrot parameters for potentials determined from all-atom AM1 calculations -C added by Urszula Kozlowska 07/11/2007 -C - do i=1,ntyp - read (irotam,*,end=112,err=112) - if (i.eq.10) then - read (irotam,*,end=112,err=112) - else - do j=1,65 - read(irotam,*,end=112,err=112) sc_parmin(j,i) - enddo - endif - enddo -C -C Read the parameters of the probability distribution/energy expression -C of the side chains. -C - do i=1,ntyp - read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i) - if (i.eq.10) then - dsc_inv(i)=0.0D0 - else - dsc_inv(i)=1.0D0/dsc(i) - endif - if (i.ne.10) then - do j=1,nlob(i) - do k=1,3 - do l=1,3 - blower(l,k,j)=0.0D0 - enddo - enddo - enddo - bsc(1,i)=0.0D0 - read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3), - & ((blower(k,l,1),l=1,k),k=1,3) - do j=2,nlob(i) - read (irotam_pdb,*,end=112,err=112) bsc(j,i) - read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3), - & ((blower(k,l,j),l=1,k),k=1,3) - enddo - do j=1,nlob(i) - do k=1,3 - do l=1,k - akl=0.0D0 - do m=1,3 - akl=akl+blower(k,m,j)*blower(l,m,j) - enddo - gaussc(k,l,j,i)=akl - gaussc(l,k,j,i)=akl - enddo - enddo - enddo - endif - enddo - close (irotam_pdb) -#endif - close(irotam) - -#ifdef CRYST_TOR -C -C Read torsional parameters in old format -C - read (itorp,*,end=113,err=113) ntortyp,nterm_old - if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old - read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) - do i=1,ntortyp - do j=1,ntortyp - read (itorp,'(a)') - do k=1,nterm_old - read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i) - enddo - enddo - enddo - close (itorp) - if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' - do i=1,ntortyp - do j=1,ntortyp - write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old) - write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old) - enddo - enddo - endif -#else -C -C Read torsional parameters -C - read (itorp,*,end=113,err=113) ntortyp - read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) -c write (iout,*) 'ntortyp',ntortyp - do i=1,ntortyp - do j=1,ntortyp - read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j) - v0ij=0.0d0 - si=-1.0d0 - do k=1,nterm(i,j) - read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) - v0ij=v0ij+si*v1(k,i,j) - si=-si - enddo - do k=1,nlor(i,j) - read (itorp,*,end=113,err=113) kk,vlor1(k,i,j), - & vlor2(k,i,j),vlor3(k,i,j) - v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2) - enddo - v0(i,j)=v0ij - enddo - enddo - close (itorp) - if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' - do i=1,ntortyp - do j=1,ntortyp - write (iout,*) 'ityp',i,' jtyp',j - write (iout,*) 'Fourier constants' - do k=1,nterm(i,j) - write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j) - enddo - write (iout,*) 'Lorenz constants' - do k=1,nlor(i,j) - write (iout,'(3(1pe15.5))') - & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) - enddo - enddo - enddo - endif -C -C 6/23/01 Read parameters for double torsionals -C - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp - read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 - if (t1.ne.onelett(i) .or. t2.ne.onelett(j) - & .or. t3.ne.onelett(k)) then - write (iout,*) "Error in double torsional parameter file", - & i,j,k,t1,t2,t3 -#ifdef MPI - call MPI_Finalize(Ierror) -#endif - stop "Error in double torsional parameter file" - endif - read (itordp,*,end=114,err=114) ntermd_1(i,j,k), - & ntermd_2(i,j,k) - read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k), - & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k), - & m=1,l-1),l=1,ntermd_2(i,j,k)) - enddo - enddo - enddo - if (lprint) then - write (iout,*) - write (iout,*) 'Constants for double torsionals' - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp - write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, - & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k) - write (iout,*) - write (iout,*) 'Single angles:' - do l=1,ntermd_1(i,j,k) - write (iout,'(i5,2f10.5,5x,2f10.5)') l, - & v1c(1,l,i,j,k),v1s(1,l,i,j,k), - & v1c(2,l,i,j,k),v1s(2,l,i,j,k) - enddo - write (iout,*) - write (iout,*) 'Pairs of angles:' - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) - write (iout,'(i5,20f10.5)') - & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k)) - enddo - write (iout,*) - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) - write (iout,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k)) - enddo - write (iout,*) - enddo - enddo - enddo - endif -#endif -C Read of Side-chain backbone correlation parameters -C Modified 11 May 2012 by Adasko -CCC -C - read (isccor,*,end=1113,err=1113) nsccortyp - read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) -c write (iout,*) 'ntortyp',ntortyp - maxinter=3 -cc maxinter is maximum interaction sites - do l=1,maxinter - do i=1,nsccortyp - do j=1,nsccortyp - read (isccor,*,end=1113,err=1113) nterm_sccor(i,j), - & nlor_sccor(i,j) - v0ijsccor=0.0d0 - si=-1.0d0 - - do k=1,nterm_sccor(i,j) - read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) - & ,v2sccor(k,l,i,j) - v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) - si=-si - enddo - do k=1,nlor_sccor(i,j) - read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j), - & vlor2sccor(k,i,j),vlor3sccor(k,i,j) - v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ - &(1+vlor3sccor(k,i,j)**2) - enddo - v0sccor(i,j)=v0ijsccor - enddo - enddo - enddo - close (isccor) - - if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' - do i=1,nsccortyp - do j=1,nsccortyp - write (iout,*) 'ityp',i,' jtyp',j - write (iout,*) 'Fourier constants' - do k=1,nterm_sccor(i,j) - write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j) - enddo - write (iout,*) 'Lorenz constants' - do k=1,nlor_sccor(i,j) - write (iout,'(3(1pe15.5))') - & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j) - enddo - enddo - enddo - endif -C -C -C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local -C interaction energy of the Gly, Ala, and Pro prototypes. -C - if (lprint) then - write (iout,*) - write (iout,*) "Coefficients of the cumulants" - endif - read (ifourier,*) nloctyp - do i=1,nloctyp - read (ifourier,*,end=115,err=115) - read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) - if (lprint) then - write (iout,*) 'Type',i - write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13) - endif - B1(1,i) = b(3) - B1(2,i) = b(5) -c b1(1,i)=0.0d0 -c b1(2,i)=0.0d0 - B1tilde(1,i) = b(3) - B1tilde(2,i) =-b(5) -c b1tilde(1,i)=0.0d0 -c b1tilde(2,i)=0.0d0 - B2(1,i) = b(2) - B2(2,i) = b(4) -c b2(1,i)=0.0d0 -c b2(2,i)=0.0d0 - CC(1,1,i)= b(7) - CC(2,2,i)=-b(7) - CC(2,1,i)= b(9) - CC(1,2,i)= b(9) -c CC(1,1,i)=0.0d0 -c CC(2,2,i)=0.0d0 -c CC(2,1,i)=0.0d0 -c CC(1,2,i)=0.0d0 - Ctilde(1,1,i)=b(7) - Ctilde(1,2,i)=b(9) - Ctilde(2,1,i)=-b(9) - Ctilde(2,2,i)=b(7) -c Ctilde(1,1,i)=0.0d0 -c Ctilde(1,2,i)=0.0d0 -c Ctilde(2,1,i)=0.0d0 -c Ctilde(2,2,i)=0.0d0 - DD(1,1,i)= b(6) - DD(2,2,i)=-b(6) - DD(2,1,i)= b(8) - DD(1,2,i)= b(8) -c DD(1,1,i)=0.0d0 -c DD(2,2,i)=0.0d0 -c DD(2,1,i)=0.0d0 -c DD(1,2,i)=0.0d0 - Dtilde(1,1,i)=b(6) - Dtilde(1,2,i)=b(8) - Dtilde(2,1,i)=-b(8) - Dtilde(2,2,i)=b(6) -c Dtilde(1,1,i)=0.0d0 -c Dtilde(1,2,i)=0.0d0 -c Dtilde(2,1,i)=0.0d0 -c Dtilde(2,2,i)=0.0d0 - EE(1,1,i)= b(10)+b(11) - EE(2,2,i)=-b(10)+b(11) - EE(2,1,i)= b(12)-b(13) - EE(1,2,i)= b(12)+b(13) -c ee(1,1,i)=1.0d0 -c ee(2,2,i)=1.0d0 -c ee(2,1,i)=0.0d0 -c ee(1,2,i)=0.0d0 -c ee(2,1,i)=ee(1,2,i) - enddo - if (lprint) then - do i=1,nloctyp - write (iout,*) 'Type',i - write (iout,*) 'B1' - write(iout,*) B1(1,i),B1(2,i) - write (iout,*) 'B2' - write(iout,*) B2(1,i),B2(2,i) - write (iout,*) 'CC' - do j=1,2 - write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i) - enddo - write(iout,*) 'DD' - do j=1,2 - write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i) - enddo - write(iout,*) 'EE' - do j=1,2 - write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i) - enddo - enddo - endif -C -C Read electrostatic-interaction parameters -C - if (lprint) then - write (iout,*) - write (iout,'(/a)') 'Electrostatic interaction constants:' - write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)') - & 'IT','JT','APP','BPP','AEL6','AEL3' - endif - read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2) - read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2) - read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2) - read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2) - close (ielep) - do i=1,2 - do j=1,2 - rri=rpp(i,j)**6 - app (i,j)=epp(i,j)*rri*rri - bpp (i,j)=-2.0D0*epp(i,j)*rri - ael6(i,j)=elpp6(i,j)*4.2D0**6 - ael3(i,j)=elpp3(i,j)*4.2D0**3 - if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), - & ael6(i,j),ael3(i,j) - enddo - enddo -C -C Read side-chain interaction parameters. -C - read (isidep,*,end=117,err=117) ipot,expon - if (ipot.lt.1 .or. ipot.gt.5) then - write (iout,'(2a)') 'Error while reading SC interaction', - & 'potential file - unknown potential type.' -#ifdef MPI - call MPI_Finalize(Ierror) -#endif - stop - endif - expon2=expon/2 - if(me.eq.king) - & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot), - & ', exponents are ',expon,2*expon - goto (10,20,30,30,40) ipot -C----------------------- LJ potential --------------------------------- - 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp) - if (lprint) then - write (iout,'(/a/)') 'Parameters of the LJ potential:' - write (iout,'(a/)') 'The epsilon array:' - call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) - write (iout,'(/a)') 'One-body parameters:' - write (iout,'(a,4x,a)') 'residue','sigma' - write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp) - endif - goto 50 -C----------------------- LJK potential -------------------------------- - 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp) - if (lprint) then - write (iout,'(/a/)') 'Parameters of the LJK potential:' - write (iout,'(a/)') 'The epsilon array:' - call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) - write (iout,'(/a)') 'One-body parameters:' - write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 ' - write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i), - & i=1,ntyp) - endif - goto 50 -C---------------------- GB or BP potential ----------------------------- - 30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp), - & (alp(i),i=1,ntyp) -C For the GB potential convert sigma'**2 into chi' - if (ipot.eq.4) then - do i=1,ntyp - chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) - enddo - endif - if (lprint) then - write (iout,'(/a/)') 'Parameters of the BP potential:' - write (iout,'(a/)') 'The epsilon array:' - call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) - write (iout,'(/a)') 'One-body parameters:' - write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2', - & ' chip ',' alph ' - write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i), - & chip(i),alp(i),i=1,ntyp) - endif - goto 50 -C--------------------- GBV potential ----------------------------------- - 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp), - & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp) - if (lprint) then - write (iout,'(/a/)') 'Parameters of the GBV potential:' - write (iout,'(a/)') 'The epsilon array:' - call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) - write (iout,'(/a)') 'One-body parameters:' - write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ', - & 's||/s_|_^2',' chip ',' alph ' - write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i), - & sigii(i),chip(i),alp(i),i=1,ntyp) - endif - 50 continue - close (isidep) -C----------------------------------------------------------------------- -C Calculate the "working" parameters of SC interactions. - do i=2,ntyp - do j=1,i-1 - eps(i,j)=eps(j,i) - enddo - enddo - do i=1,ntyp - do j=i,ntyp - sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2) - sigma(j,i)=sigma(i,j) - rs0(i,j)=dwa16*sigma(i,j) - rs0(j,i)=rs0(i,j) - enddo - enddo - if (lprint) write (iout,'(/a/10x,7a/72(1h-))') - & 'Working parameters of the SC interactions:', - & ' a ',' b ',' augm ',' sigma ',' r0 ', - & ' chi1 ',' chi2 ' - do i=1,ntyp - do j=i,ntyp - epsij=eps(i,j) - if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then - rrij=sigma(i,j) - else - rrij=rr0(i)+rr0(j) - endif - r0(i,j)=rrij - r0(j,i)=rrij - rrij=rrij**expon - epsij=eps(i,j) - sigeps=dsign(1.0D0,epsij) - epsij=dabs(epsij) - aa(i,j)=epsij*rrij*rrij - bb(i,j)=-sigeps*epsij*rrij - aa(j,i)=aa(i,j) - bb(j,i)=bb(i,j) - if (ipot.gt.2) then - sigt1sq=sigma0(i)**2 - sigt2sq=sigma0(j)**2 - sigii1=sigii(i) - sigii2=sigii(j) - ratsig1=sigt2sq/sigt1sq - ratsig2=1.0D0/ratsig1 - chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1) - if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2) - rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq) - else - rsum_max=sigma(i,j) - endif -c if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then - sigmaii(i,j)=rsum_max - sigmaii(j,i)=rsum_max -c else -c sigmaii(i,j)=r0(i,j) -c sigmaii(j,i)=r0(i,j) -c endif -cd write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max - if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then - r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij - augm(i,j)=epsij*r_augm**(2*expon) -c augm(i,j)=0.5D0**(2*expon)*aa(i,j) - augm(j,i)=augm(i,j) - else - augm(i,j)=0.0D0 - augm(j,i)=0.0D0 - endif - if (lprint) then - write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') - & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j), - & sigma(i,j),r0(i,j),chi(i,j),chi(j,i) - endif - enddo - enddo -#ifdef OLDSCP -C -C Define the SC-p interaction constants (hard-coded; old style) -C - do i=1,20 -C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates -C helix formation) -c aad(i,1)=0.3D0*4.0D0**12 -C Following line for constants currently implemented -C "Hard" SC-p repulsion (gives correct turn spacing in helices) - aad(i,1)=1.5D0*4.0D0**12 -c aad(i,1)=0.17D0*5.6D0**12 - aad(i,2)=aad(i,1) -C "Soft" SC-p repulsion - bad(i,1)=0.0D0 -C Following line for constants currently implemented -c aad(i,1)=0.3D0*4.0D0**6 -C "Hard" SC-p repulsion - bad(i,1)=3.0D0*4.0D0**6 -c bad(i,1)=-2.0D0*0.17D0*5.6D0**6 - bad(i,2)=bad(i,1) -c aad(i,1)=0.0D0 -c aad(i,2)=0.0D0 -c bad(i,1)=1228.8D0 -c bad(i,2)=1228.8D0 - enddo -#else -C -C 8/9/01 Read the SC-p interaction constants from file -C - do i=1,ntyp - read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2) - enddo - do i=1,ntyp - aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12 - aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12 - bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6 - bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6 - enddo - - if (lprint) then - write (iout,*) "Parameters of SC-p interactions:" - do i=1,20 - write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1), - & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2) - enddo - endif -#endif -C -C Define the constants of the disulfide bridge -C - ebr=-5.50D0 -c -c Old arbitrary potential - commented out. -c -c dbr= 4.20D0 -c fbr= 3.30D0 -c -c Constants of the disulfide-bond potential determined based on the RHF/6-31G** -c energy surface of diethyl disulfide. -c A. Liwo and U. Kozlowska, 11/24/03 -c - D0CM = 3.78d0 - AKCM = 15.1d0 - AKTH = 11.0d0 - AKCT = 12.0d0 - V1SS =-1.08d0 - V2SS = 7.61d0 - V3SS = 13.7d0 -c akcm=0.0d0 -c akth=0.0d0 -c akct=0.0d0 -c v1ss=0.0d0 -c v2ss=0.0d0 -c v3ss=0.0d0 - - if(me.eq.king) then - write (iout,'(/a)') "Disulfide bridge parameters:" - write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr - write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm - write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct - write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, - & ' v3ss:',v3ss - endif - return - 111 write (iout,*) "Error reading bending energy parameters." - goto 999 - 112 write (iout,*) "Error reading rotamer energy parameters." - goto 999 - 113 write (iout,*) "Error reading torsional energy parameters." - goto 999 - 1113 write (iout,*) - & "Error reading side-chain torsional energy parameters." - goto 999 - 114 write (iout,*) "Error reading double torsional energy parameters." - goto 999 - 115 write (iout,*) - & "Error reading cumulant (multibody energy) parameters." - goto 999 - 116 write (iout,*) "Error reading electrostatic energy parameters." - goto 999 - 117 write (iout,*) "Error reading side chain interaction parameters." - goto 999 - 118 write (iout,*) "Error reading SCp interaction parameters." - goto 999 - 119 write (iout,*) "Error reading SCCOR parameters" - 999 continue -#ifdef MPI - call MPI_Finalize(Ierror) -#endif - stop - return - end - - - subroutine getenv_loc(var, val) - character(*) var, val - -#ifdef WINIFL - character(2000) line - external ilen - - open (196,file='env',status='old',readonly,shared) - iread=0 -c write(*,*)'looking for ',var -10 read(196,*,err=11,end=11)line - iread=index(line,var) -c write(*,*)iread,' ',var,' ',line - if (iread.eq.0) go to 10 -c write(*,*)'---> ',line -11 continue - if(iread.eq.0) then -c write(*,*)'CHUJ' - val='' - else - iread=iread+ilen(var)+1 - read (line(iread:),*,err=12,end=12) val -c write(*,*)'OK: ',var,' = ',val - endif - close(196) - return -12 val='' - close(196) -#elif (defined CRAY) - integer lennam,lenval,ierror -c -c getenv using a POSIX call, useful on the T3D -c Sept 1996, comment out error check on advice of H. Pritchard -c - lennam = len(var) - if(lennam.le.0) stop '--error calling getenv--' - call pxfgetenv(var,lennam,val,lenval,ierror) -c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--' -#else - call getenv(var,val) -#endif - - return - end diff --git a/source/unres/src_MD-restraints-PM/pinorm.f b/source/unres/src_MD-restraints-PM/pinorm.f deleted file mode 100644 index 91392bf..0000000 --- a/source/unres/src_MD-restraints-PM/pinorm.f +++ /dev/null @@ -1,17 +0,0 @@ - double precision function pinorm(x) - implicit real*8 (a-h,o-z) -c -c this function takes an angle (in radians) and puts it in the range of -c -pi to +pi. -c - integer n - include 'COMMON.GEO' - n = x / dwapi - pinorm = x - n * dwapi - if ( pinorm .gt. pi ) then - pinorm = pinorm - dwapi - else if ( pinorm .lt. - pi ) then - pinorm = pinorm + dwapi - end if - return - end diff --git a/source/unres/src_MD-restraints-PM/printmat.f b/source/unres/src_MD-restraints-PM/printmat.f deleted file mode 100644 index be2b38f..0000000 --- a/source/unres/src_MD-restraints-PM/printmat.f +++ /dev/null @@ -1,16 +0,0 @@ - subroutine printmat(ldim,m,n,iout,key,a) - character*3 key(n) - double precision a(ldim,n) - do 1 i=1,n,8 - nlim=min0(i+7,n) - write (iout,1000) (key(k),k=i,nlim) - write (iout,1020) - 1000 format (/5x,8(6x,a3)) - 1020 format (/80(1h-)/) - do 2 j=1,n - write (iout,1010) key(j),(a(j,k),k=i,nlim) - 2 continue - 1 continue - 1010 format (a3,2x,8(f9.4)) - return - end diff --git a/source/unres/src_MD-restraints-PM/prng.f b/source/unres/src_MD-restraints-PM/prng.f deleted file mode 100644 index 73f6766..0000000 --- a/source/unres/src_MD-restraints-PM/prng.f +++ /dev/null @@ -1,525 +0,0 @@ - real*8 function prng_next(me) - implicit none - integer me -c -c Calling sequence: -c = prng_next ( ) -c = vprng ( , , ) -c -c This code is based on a sequential algorithm provided by Mal Kalos. -c This version uses a single 64-bit word to store the initial seeds -c and additive constants. -c A 64-bit floating point number is returned. -c -c The array "iparam" is full-word aligned, being padded by zeros to -c let each generator be on a subpage boundary. -c That is, rows 1 and 2 in a given column of the array are for real, -c rows 3-16 are bogus. -c -c July 12, 1993: double the number of sequences. We should have been -c using two packets per seed, rather than four -c October 31, 1993: merge the two arrays of seeds and constants, -c and switch to 64-bit arithmetic. -c June 1994: port to RS6K. Internal state is kept as 2 64-bit integers -c The ishft function is defined only on 32-bit integers, so we will -c shift numbers by dividing by 2**11 and then adding on 2**53-1. -c -c November 1994: ishift now works on 64-bit numbers (though it gives a -c warning). Thus we go back to using it. John Zollweg also added the -c vprng() routine to return vectors of real*8 random numbers. -c - real*8 recip53 - parameter ( recip53 = 2.0D0**(-53) ) - integer*8 two - parameter ( two = 2**11) - integer*8 m,ishift -c parameter ( m = 34522712143931 ) ! 11**13 -c parameter ( ishift = 9007199254740991 ) ! 2**53-1 - - integer nmax - integer*8 iparam - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - integer*8 next - -crc g77 doesn't support integer*8 constants - m = dint(34522712143931.0d0) - ishift = dint(9007199254740991.0d0) - -c RS6K porting note: ishift now takes 64-bit integers , with a warning - if ( 0.le.me .and. me.le.nmax ) then - next = iparam(1,me)*m + iparam(2,me) - iparam(1,me) = next - prng_next = recip53 * ishft( next, -11 ) - else - prng_next=-1.0D0 - endif - - end -c -c vprng(me, rn, num) Get a vector of random numbers -c - subroutine vprng(me,rn,num) - real*8 recip53, rn(1) - parameter ( recip53 = 2.0D0**(-53) ) - integer*8 m,iparam -c parameter ( m = 34522712143931 ) ! 11**13 - integer nmax, num, me - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - integer*8 next - -crc g77 doesn't support integer*8 constants - m = dint(34522712143931.0d0) - - if ( 0.le.me .and. me.le.nmax ) then - do 1 i=1,num - next = iparam(1,me)*m + iparam(2,me) - iparam(1,me) = next - rn(i) = recip53 * ishft( next, -11 ) - 1 continue - else - rn(1)=-1.0D0 - endif - return - end - -c -c prng_chkpnt Get the current state of a generator -c -c Calling sequence: -c logical prng_chkpnt, status -c status = prng_chkpnt (me, iseed) where -c -c me is the particular generator whose state is being gotten -c seed is an 4-element integer array where the "l"-values will be saved -c - logical function prng_chkpnt (me, iseed) - implicit none - integer me - integer*8 iseed - - integer nmax - integer*8 iparam - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - if (me .lt. 0 .or. me .gt. nmax) then - prng_chkpnt=.false. - else - prng_chkpnt=.true. - iseed=iparam(1,me) - endif - end -c -c prng_restart Restart generator from a saved state -c -c Calling sequence: -c logical prng_restart, status -c status = prng_restart (me, iseed) where -c -c me is the particular generator being restarted -c iseed is a 8-byte integer containing the "l"-values -c - logical function prng_restart (me, iseed) - implicit none - integer me - integer*8 iseed - - integer nmax - integer*8 iparam - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - if (me .lt. 0 .or. me .gt. nmax) then - prng_restart=.false. - return - else - prng_restart=.true. - iparam(1,me)=iseed - endif - end - - block data prngblk - parameter(nmax=1021) - integer*8 iparam - common/ksrprng/iparam(2,0:nmax) - data (iparam(1,i),iparam(2,i),i= 0, 29) / - + 11848219, 11848219, 11848237, 11848237, 11848241, 11848241, - + 11848247, 11848247, 11848253, 11848253, 11848271, 11848271, - + 11848297, 11848297, 11848313, 11848313, 11848339, 11848339, - + 11848351, 11848351, 11848357, 11848357, 11848363, 11848363, - + 11848367, 11848367, 11848373, 11848373, 11848379, 11848379, - + 11848393, 11848393, 11848433, 11848433, 11848451, 11848451, - + 11848469, 11848469, 11848477, 11848477, 11848489, 11848489, - + 11848493, 11848493, 11848513, 11848513, 11848523, 11848523, - + 11848531, 11848531, 11848537, 11848537, 11848553, 11848553, - + 11848589, 11848589, 11848591, 11848591, 11848601, 11848601 / - data (iparam(1,i),iparam(2,i),i= 30, 59) / - + 11848619, 11848619, 11848637, 11848637, 11848663, 11848663, - + 11848673, 11848673, 11848679, 11848679, 11848691, 11848691, - + 11848699, 11848699, 11848709, 11848709, 11848717, 11848717, - + 11848721, 11848721, 11848729, 11848729, 11848741, 11848741, - + 11848751, 11848751, 11848757, 11848757, 11848787, 11848787, - + 11848801, 11848801, 11848829, 11848829, 11848853, 11848853, - + 11848861, 11848861, 11848867, 11848867, 11848873, 11848873, - + 11848891, 11848891, 11848909, 11848909, 11848919, 11848919, - + 11848931, 11848931, 11848937, 11848937, 11848961, 11848961, - + 11848981, 11848981, 11849021, 11849021, 11849039, 11849039 / - data (iparam(1,i),iparam(2,i),i= 60, 89) / - + 11849053, 11849053, 11849059, 11849059, 11849069, 11849069, - + 11849077, 11849077, 11849087, 11849087, 11849093, 11849093, - + 11849107, 11849107, 11849111, 11849111, 11849129, 11849129, - + 11849137, 11849137, 11849177, 11849177, 11849183, 11849183, - + 11849203, 11849203, 11849231, 11849231, 11849237, 11849237, - + 11849239, 11849239, 11849249, 11849249, 11849251, 11849251, - + 11849269, 11849269, 11849273, 11849273, 11849291, 11849291, - + 11849297, 11849297, 11849309, 11849309, 11849339, 11849339, - + 11849359, 11849359, 11849363, 11849363, 11849399, 11849399, - + 11849401, 11849401, 11849413, 11849413, 11849417, 11849417 / - data (iparam(1,i),iparam(2,i),i= 90, 119) / - + 11849437, 11849437, 11849443, 11849443, 11849473, 11849473, - + 11849491, 11849491, 11849503, 11849503, 11849507, 11849507, - + 11849557, 11849557, 11849567, 11849567, 11849569, 11849569, - + 11849573, 11849573, 11849587, 11849587, 11849599, 11849599, - + 11849633, 11849633, 11849641, 11849641, 11849653, 11849653, - + 11849659, 11849659, 11849671, 11849671, 11849683, 11849683, - + 11849689, 11849689, 11849693, 11849693, 11849699, 11849699, - + 11849701, 11849701, 11849707, 11849707, 11849713, 11849713, - + 11849723, 11849723, 11849741, 11849741, 11849743, 11849743, - + 11849759, 11849759, 11849767, 11849767, 11849771, 11849771 / - data (iparam(1,i),iparam(2,i),i= 120, 149) / - + 11849791, 11849791, 11849801, 11849801, 11849809, 11849809, - + 11849813, 11849813, 11849869, 11849869, 11849881, 11849881, - + 11849891, 11849891, 11849909, 11849909, 11849923, 11849923, - + 11849933, 11849933, 11849947, 11849947, 11849987, 11849987, - + 11850001, 11850001, 11850011, 11850011, 11850019, 11850019, - + 11850023, 11850023, 11850031, 11850031, 11850049, 11850049, - + 11850061, 11850061, 11850073, 11850073, 11850077, 11850077, - + 11850103, 11850103, 11850109, 11850109, 11850121, 11850121, - + 11850127, 11850127, 11850133, 11850133, 11850149, 11850149, - + 11850161, 11850161, 11850169, 11850169, 11850191, 11850191 / - data (iparam(1,i),iparam(2,i),i= 150, 179) / - + 11850233, 11850233, 11850247, 11850247, 11850259, 11850259, - + 11850269, 11850269, 11850283, 11850283, 11850301, 11850301, - + 11850341, 11850341, 11850347, 11850347, 11850367, 11850367, - + 11850373, 11850373, 11850379, 11850379, 11850389, 11850389, - + 11850407, 11850407, 11850427, 11850427, 11850437, 11850437, - + 11850469, 11850469, 11850481, 11850481, 11850511, 11850511, - + 11850529, 11850529, 11850541, 11850541, 11850557, 11850557, - + 11850607, 11850607, 11850611, 11850611, 11850667, 11850667, - + 11850677, 11850677, 11850679, 11850679, 11850701, 11850701, - + 11850731, 11850731, 11850739, 11850739, 11850749, 11850749 / - data (iparam(1,i),iparam(2,i),i= 180, 209) / - + 11850791, 11850791, 11850803, 11850803, 11850829, 11850829, - + 11850833, 11850833, 11850859, 11850859, 11850877, 11850877, - + 11850899, 11850899, 11850907, 11850907, 11850913, 11850913, - + 11850919, 11850919, 11850931, 11850931, 11850941, 11850941, - + 11850947, 11850947, 11850953, 11850953, 11850961, 11850961, - + 11850983, 11850983, 11850991, 11850991, 11850997, 11850997, - + 11851031, 11851031, 11851033, 11851033, 11851051, 11851051, - + 11851061, 11851061, 11851067, 11851067, 11851093, 11851093, - + 11851109, 11851109, 11851123, 11851123, 11851127, 11851127, - + 11851139, 11851139, 11851157, 11851157, 11851163, 11851163 / - data (iparam(1,i),iparam(2,i),i= 210, 239) / - + 11851181, 11851181, 11851201, 11851201, 11851219, 11851219, - + 11851291, 11851291, 11851303, 11851303, 11851309, 11851309, - + 11851313, 11851313, 11851319, 11851319, 11851349, 11851349, - + 11851351, 11851351, 11851361, 11851361, 11851373, 11851373, - + 11851403, 11851403, 11851409, 11851409, 11851423, 11851423, - + 11851447, 11851447, 11851451, 11851451, 11851481, 11851481, - + 11851493, 11851493, 11851519, 11851519, 11851523, 11851523, - + 11851529, 11851529, 11851547, 11851547, 11851549, 11851549, - + 11851559, 11851559, 11851577, 11851577, 11851589, 11851589, - + 11851591, 11851591, 11851597, 11851597, 11851603, 11851603 / - data (iparam(1,i),iparam(2,i),i= 240, 269) / - + 11851607, 11851607, 11851613, 11851613, 11851621, 11851621, - + 11851627, 11851627, 11851639, 11851639, 11851673, 11851673, - + 11851681, 11851681, 11851727, 11851727, 11851753, 11851753, - + 11851759, 11851759, 11851787, 11851787, 11851793, 11851793, - + 11851799, 11851799, 11851813, 11851813, 11851841, 11851841, - + 11851859, 11851859, 11851867, 11851867, 11851891, 11851891, - + 11851909, 11851909, 11851919, 11851919, 11851927, 11851927, - + 11851933, 11851933, 11851949, 11851949, 11851967, 11851967, - + 11851997, 11851997, 11852017, 11852017, 11852051, 11852051, - + 11852053, 11852053, 11852059, 11852059, 11852083, 11852083 / - data (iparam(1,i),iparam(2,i),i= 270, 299) / - + 11852089, 11852089, 11852129, 11852129, 11852147, 11852147, - + 11852149, 11852149, 11852161, 11852161, 11852171, 11852171, - + 11852177, 11852177, 11852209, 11852209, 11852221, 11852221, - + 11852237, 11852237, 11852251, 11852251, 11852263, 11852263, - + 11852273, 11852273, 11852279, 11852279, 11852287, 11852287, - + 11852293, 11852293, 11852297, 11852297, 11852303, 11852303, - + 11852311, 11852311, 11852327, 11852327, 11852339, 11852339, - + 11852341, 11852341, 11852359, 11852359, 11852369, 11852369, - + 11852437, 11852437, 11852453, 11852453, 11852459, 11852459, - + 11852473, 11852473, 11852513, 11852513, 11852531, 11852531 / - data (iparam(1,i),iparam(2,i),i= 300, 329) / - + 11852537, 11852537, 11852539, 11852539, 11852557, 11852557, - + 11852573, 11852573, 11852579, 11852579, 11852591, 11852591, - + 11852609, 11852609, 11852611, 11852611, 11852623, 11852623, - + 11852641, 11852641, 11852647, 11852647, 11852657, 11852657, - + 11852663, 11852663, 11852717, 11852717, 11852719, 11852719, - + 11852741, 11852741, 11852759, 11852759, 11852767, 11852767, - + 11852773, 11852773, 11852803, 11852803, 11852807, 11852807, - + 11852809, 11852809, 11852831, 11852831, 11852833, 11852833, - + 11852837, 11852837, 11852857, 11852857, 11852873, 11852873, - + 11852879, 11852879, 11852891, 11852891, 11852917, 11852917 / - data (iparam(1,i),iparam(2,i),i= 330, 359) / - + 11852921, 11852921, 11852957, 11852957, 11852959, 11852959, - + 11852969, 11852969, 11852983, 11852983, 11852989, 11852989, - + 11853001, 11853001, 11853013, 11853013, 11853019, 11853019, - + 11853031, 11853031, 11853089, 11853089, 11853133, 11853133, - + 11853157, 11853157, 11853161, 11853161, 11853181, 11853181, - + 11853203, 11853203, 11853217, 11853217, 11853221, 11853221, - + 11853227, 11853227, 11853241, 11853241, 11853307, 11853307, - + 11853319, 11853319, 11853323, 11853323, 11853329, 11853329, - + 11853367, 11853367, 11853383, 11853383, 11853419, 11853419, - + 11853421, 11853421, 11853427, 11853427, 11853449, 11853449 / - data (iparam(1,i),iparam(2,i),i= 360, 389) / - + 11853451, 11853451, 11853463, 11853463, 11853529, 11853529, - + 11853557, 11853557, 11853571, 11853571, 11853601, 11853601, - + 11853613, 11853613, 11853617, 11853617, 11853629, 11853629, - + 11853649, 11853649, 11853659, 11853659, 11853679, 11853679, - + 11853689, 11853689, 11853719, 11853719, 11853731, 11853731, - + 11853757, 11853757, 11853761, 11853761, 11853773, 11853773, - + 11853791, 11853791, 11853817, 11853817, 11853839, 11853839, - + 11853847, 11853847, 11853857, 11853857, 11853869, 11853869, - + 11853883, 11853883, 11853887, 11853887, 11853889, 11853889, - + 11853893, 11853893, 11853899, 11853899, 11853911, 11853911 / - data (iparam(1,i),iparam(2,i),i= 390, 419) / - + 11853931, 11853931, 11853943, 11853943, 11853979, 11853979, - + 11853991, 11853991, 11854001, 11854001, 11854009, 11854009, - + 11854019, 11854019, 11854057, 11854057, 11854061, 11854061, - + 11854147, 11854147, 11854159, 11854159, 11854163, 11854163, - + 11854169, 11854169, 11854211, 11854211, 11854247, 11854247, - + 11854261, 11854261, 11854267, 11854267, 11854279, 11854279, - + 11854303, 11854303, 11854327, 11854327, 11854331, 11854331, - + 11854333, 11854333, 11854363, 11854363, 11854379, 11854379, - + 11854399, 11854399, 11854411, 11854411, 11854429, 11854429, - + 11854433, 11854433, 11854439, 11854439, 11854441, 11854441 / - data (iparam(1,i),iparam(2,i),i= 420, 449) / - + 11854463, 11854463, 11854477, 11854477, 11854489, 11854489, - + 11854517, 11854517, 11854519, 11854519, 11854523, 11854523, - + 11854529, 11854529, 11854567, 11854567, 11854571, 11854571, - + 11854573, 11854573, 11854603, 11854603, 11854607, 11854607, - + 11854681, 11854681, 11854691, 11854691, 11854709, 11854709, - + 11854723, 11854723, 11854757, 11854757, 11854783, 11854783, - + 11854793, 11854793, 11854813, 11854813, 11854847, 11854847, - + 11854853, 11854853, 11854873, 11854873, 11854877, 11854877, - + 11854883, 11854883, 11854891, 11854891, 11854897, 11854897, - + 11854901, 11854901, 11854919, 11854919, 11854937, 11854937 / - data (iparam(1,i),iparam(2,i),i= 450, 479) / - + 11854961, 11854961, 11854963, 11854963, 11854979, 11854979, - + 11855003, 11855003, 11855017, 11855017, 11855023, 11855023, - + 11855029, 11855029, 11855033, 11855033, 11855111, 11855111, - + 11855141, 11855141, 11855147, 11855147, 11855149, 11855149, - + 11855159, 11855159, 11855177, 11855177, 11855203, 11855203, - + 11855213, 11855213, 11855219, 11855219, 11855231, 11855231, - + 11855267, 11855267, 11855269, 11855269, 11855303, 11855303, - + 11855309, 11855309, 11855321, 11855321, 11855329, 11855329, - + 11855339, 11855339, 11855351, 11855351, 11855353, 11855353, - + 11855357, 11855357, 11855359, 11855359, 11855381, 11855381 / - data (iparam(1,i),iparam(2,i),i= 480, 509) / - + 11855383, 11855383, 11855387, 11855387, 11855399, 11855399, - + 11855407, 11855407, 11855413, 11855413, 11855489, 11855489, - + 11855491, 11855491, 11855507, 11855507, 11855521, 11855521, - + 11855531, 11855531, 11855549, 11855549, 11855551, 11855551, - + 11855567, 11855567, 11855581, 11855581, 11855587, 11855587, - + 11855593, 11855593, 11855633, 11855633, 11855653, 11855653, - + 11855663, 11855663, 11855687, 11855687, 11855689, 11855689, - + 11855699, 11855699, 11855713, 11855713, 11855731, 11855731, - + 11855737, 11855737, 11855743, 11855743, 11855747, 11855747, - + 11855759, 11855759, 11855773, 11855773, 11855801, 11855801 / - data (iparam(1,i),iparam(2,i),i= 510, 539) / - + 11855807, 11855807, 11855813, 11855813, 11855827, 11855827, - + 11855839, 11855839, 11855869, 11855869, 11855881, 11855881, - + 11855903, 11855903, 11855911, 11855911, 11855933, 11855933, - + 11855959, 11855959, 11855989, 11855989, 11855993, 11855993, - + 11855999, 11855999, 11856001, 11856001, 11856023, 11856023, - + 11856049, 11856049, 11856071, 11856071, 11856101, 11856101, - + 11856107, 11856107, 11856113, 11856113, 11856139, 11856139, - + 11856151, 11856151, 11856161, 11856161, 11856179, 11856179, - + 11856193, 11856193, 11856199, 11856199, 11856223, 11856223, - + 11856239, 11856239, 11856263, 11856263, 11856269, 11856269 / - data (iparam(1,i),iparam(2,i),i= 540, 569) / - + 11856281, 11856281, 11856287, 11856287, 11856307, 11856307, - + 11856311, 11856311, 11856329, 11856329, 11856343, 11856343, - + 11856359, 11856359, 11856371, 11856371, 11856373, 11856373, - + 11856409, 11856409, 11856419, 11856419, 11856461, 11856461, - + 11856469, 11856469, 11856473, 11856473, 11856479, 11856479, - + 11856511, 11856511, 11856517, 11856517, 11856541, 11856541, - + 11856547, 11856547, 11856553, 11856553, 11856583, 11856583, - + 11856629, 11856629, 11856641, 11856641, 11856653, 11856653, - + 11856659, 11856659, 11856673, 11856673, 11856697, 11856697, - + 11856709, 11856709, 11856727, 11856727, 11856731, 11856731 / - data (iparam(1,i),iparam(2,i),i= 570, 599) / - + 11856763, 11856763, 11856809, 11856809, 11856811, 11856811, - + 11856821, 11856821, 11856841, 11856841, 11856857, 11856857, - + 11856877, 11856877, 11856883, 11856883, 11856899, 11856899, - + 11856919, 11856919, 11856947, 11856947, 11856953, 11856953, - + 11856979, 11856979, 11857003, 11857003, 11857033, 11857033, - + 11857037, 11857037, 11857039, 11857039, 11857049, 11857049, - + 11857061, 11857061, 11857067, 11857067, 11857073, 11857073, - + 11857081, 11857081, 11857091, 11857091, 11857093, 11857093, - + 11857099, 11857099, 11857123, 11857123, 11857127, 11857127, - + 11857147, 11857147, 11857151, 11857151, 11857193, 11857193 / - data (iparam(1,i),iparam(2,i),i= 600, 629) / - + 11857217, 11857217, 11857229, 11857229, 11857243, 11857243, - + 11857249, 11857249, 11857267, 11857267, 11857277, 11857277, - + 11857291, 11857291, 11857303, 11857303, 11857309, 11857309, - + 11857327, 11857327, 11857331, 11857331, 11857333, 11857333, - + 11857361, 11857361, 11857367, 11857367, 11857369, 11857369, - + 11857393, 11857393, 11857399, 11857399, 11857409, 11857409, - + 11857421, 11857421, 11857423, 11857423, 11857451, 11857451, - + 11857453, 11857453, 11857457, 11857457, 11857477, 11857477, - + 11857481, 11857481, 11857493, 11857493, 11857499, 11857499, - + 11857519, 11857519, 11857523, 11857523, 11857529, 11857529 / - data (iparam(1,i),iparam(2,i),i= 630, 659) / - + 11857543, 11857543, 11857561, 11857561, 11857589, 11857589, - + 11857591, 11857591, 11857613, 11857613, 11857621, 11857621, - + 11857661, 11857661, 11857667, 11857667, 11857693, 11857693, - + 11857697, 11857697, 11857709, 11857709, 11857711, 11857711, - + 11857751, 11857751, 11857753, 11857753, 11857759, 11857759, - + 11857763, 11857763, 11857777, 11857777, 11857787, 11857787, - + 11857793, 11857793, 11857801, 11857801, 11857817, 11857817, - + 11857819, 11857819, 11857831, 11857831, 11857837, 11857837, - + 11857873, 11857873, 11857877, 11857877, 11857883, 11857883, - + 11857889, 11857889, 11857907, 11857907, 11857913, 11857913 / - data (iparam(1,i),iparam(2,i),i= 660, 689) / - + 11857931, 11857931, 11857969, 11857969, 11857991, 11857991, - + 11857999, 11857999, 11858009, 11858009, 11858017, 11858017, - + 11858023, 11858023, 11858029, 11858029, 11858039, 11858039, - + 11858051, 11858051, 11858057, 11858057, 11858059, 11858059, - + 11858101, 11858101, 11858111, 11858111, 11858131, 11858131, - + 11858149, 11858149, 11858159, 11858159, 11858177, 11858177, - + 11858191, 11858191, 11858201, 11858201, 11858227, 11858227, - + 11858243, 11858243, 11858267, 11858267, 11858269, 11858269, - + 11858279, 11858279, 11858281, 11858281, 11858291, 11858291, - + 11858311, 11858311, 11858323, 11858323, 11858359, 11858359 / - data (iparam(1,i),iparam(2,i),i= 690, 719) / - + 11858377, 11858377, 11858381, 11858381, 11858387, 11858387, - + 11858423, 11858423, 11858443, 11858443, 11858447, 11858447, - + 11858479, 11858479, 11858533, 11858533, 11858543, 11858543, - + 11858551, 11858551, 11858557, 11858557, 11858569, 11858569, - + 11858573, 11858573, 11858579, 11858579, 11858597, 11858597, - + 11858599, 11858599, 11858629, 11858629, 11858657, 11858657, - + 11858659, 11858659, 11858683, 11858683, 11858701, 11858701, - + 11858719, 11858719, 11858723, 11858723, 11858729, 11858729, - + 11858747, 11858747, 11858779, 11858779, 11858783, 11858783, - + 11858801, 11858801, 11858807, 11858807, 11858813, 11858813 / - data (iparam(1,i),iparam(2,i),i= 720, 749) / - + 11858839, 11858839, 11858851, 11858851, 11858893, 11858893, - + 11858897, 11858897, 11858921, 11858921, 11858947, 11858947, - + 11858953, 11858953, 11858969, 11858969, 11858971, 11858971, - + 11858989, 11858989, 11859017, 11859017, 11859031, 11859031, - + 11859049, 11859049, 11859061, 11859061, 11859073, 11859073, - + 11859077, 11859077, 11859079, 11859079, 11859083, 11859083, - + 11859101, 11859101, 11859109, 11859109, 11859137, 11859137, - + 11859139, 11859139, 11859151, 11859151, 11859157, 11859157, - + 11859163, 11859163, 11859167, 11859167, 11859179, 11859179, - + 11859187, 11859187, 11859229, 11859229, 11859233, 11859233 / - data (iparam(1,i),iparam(2,i),i= 750, 779) / - + 11859241, 11859241, 11859247, 11859247, 11859269, 11859269, - + 11859293, 11859293, 11859307, 11859307, 11859311, 11859311, - + 11859349, 11859349, 11859359, 11859359, 11859371, 11859371, - + 11859377, 11859377, 11859383, 11859383, 11859427, 11859427, - + 11859433, 11859433, 11859451, 11859451, 11859457, 11859457, - + 11859461, 11859461, 11859473, 11859473, 11859481, 11859481, - + 11859487, 11859487, 11859493, 11859493, 11859503, 11859503, - + 11859509, 11859509, 11859539, 11859539, 11859541, 11859541, - + 11859563, 11859563, 11859569, 11859569, 11859571, 11859571, - + 11859583, 11859583, 11859599, 11859599, 11859611, 11859611 / - data (iparam(1,i),iparam(2,i),i= 780, 809) / - + 11859643, 11859643, 11859707, 11859707, 11859713, 11859713, - + 11859719, 11859719, 11859739, 11859739, 11859751, 11859751, - + 11859791, 11859791, 11859817, 11859817, 11859821, 11859821, - + 11859833, 11859833, 11859847, 11859847, 11859853, 11859853, - + 11859877, 11859877, 11859889, 11859889, 11859893, 11859893, - + 11859901, 11859901, 11859907, 11859907, 11859917, 11859917, - + 11859923, 11859923, 11859929, 11859929, 11859961, 11859961, - + 11859979, 11859979, 11859989, 11859989, 11859997, 11859997, - + 11860021, 11860021, 11860031, 11860031, 11860039, 11860039, - + 11860049, 11860049, 11860081, 11860081, 11860087, 11860087 / - data (iparam(1,i),iparam(2,i),i= 810, 839) / - + 11860097, 11860097, 11860103, 11860103, 11860109, 11860109, - + 11860117, 11860117, 11860133, 11860133, 11860151, 11860151, - + 11860171, 11860171, 11860207, 11860207, 11860223, 11860223, - + 11860231, 11860231, 11860243, 11860243, 11860267, 11860267, - + 11860301, 11860301, 11860307, 11860307, 11860327, 11860327, - + 11860379, 11860379, 11860397, 11860397, 11860411, 11860411, - + 11860469, 11860469, 11860477, 11860477, 11860483, 11860483, - + 11860487, 11860487, 11860489, 11860489, 11860493, 11860493, - + 11860517, 11860517, 11860547, 11860547, 11860567, 11860567, - + 11860573, 11860573, 11860613, 11860613, 11860619, 11860619 / - data (iparam(1,i),iparam(2,i),i= 840, 869) / - + 11860627, 11860627, 11860637, 11860637, 11860643, 11860643, - + 11860649, 11860649, 11860661, 11860661, 11860669, 11860669, - + 11860687, 11860687, 11860691, 11860691, 11860697, 11860697, - + 11860699, 11860699, 11860703, 11860703, 11860727, 11860727, - + 11860741, 11860741, 11860753, 11860753, 11860777, 11860777, - + 11860787, 11860787, 11860789, 11860789, 11860811, 11860811, - + 11860837, 11860837, 11860859, 11860859, 11860867, 11860867, - + 11860889, 11860889, 11860897, 11860897, 11860963, 11860963, - + 11860969, 11860969, 11860973, 11860973, 11860993, 11860993, - + 11861011, 11861011, 11861033, 11861033, 11861071, 11861071 / - data (iparam(1,i),iparam(2,i),i= 870, 899) / - + 11861081, 11861081, 11861089, 11861089, 11861093, 11861093, - + 11861099, 11861099, 11861107, 11861107, 11861131, 11861131, - + 11861141, 11861141, 11861159, 11861159, 11861167, 11861167, - + 11861191, 11861191, 11861197, 11861197, 11861207, 11861207, - + 11861219, 11861219, 11861221, 11861221, 11861231, 11861231, - + 11861237, 11861237, 11861273, 11861273, 11861293, 11861293, - + 11861299, 11861299, 11861303, 11861303, 11861327, 11861327, - + 11861351, 11861351, 11861357, 11861357, 11861363, 11861363, - + 11861371, 11861371, 11861401, 11861401, 11861407, 11861407, - + 11861411, 11861411, 11861413, 11861413, 11861429, 11861429 / - data (iparam(1,i),iparam(2,i),i= 900, 929) / - + 11861441, 11861441, 11861467, 11861467, 11861527, 11861527, - + 11861539, 11861539, 11861543, 11861543, 11861557, 11861557, - + 11861569, 11861569, 11861573, 11861573, 11861579, 11861579, - + 11861581, 11861581, 11861599, 11861599, 11861611, 11861611, - + 11861617, 11861617, 11861627, 11861627, 11861639, 11861639, - + 11861651, 11861651, 11861659, 11861659, 11861671, 11861671, - + 11861683, 11861683, 11861687, 11861687, 11861693, 11861693, - + 11861701, 11861701, 11861711, 11861711, 11861713, 11861713, - + 11861749, 11861749, 11861791, 11861791, 11861803, 11861803, - + 11861819, 11861819, 11861827, 11861827, 11861849, 11861849 / - data (iparam(1,i),iparam(2,i),i= 930, 959) / - + 11861873, 11861873, 11861879, 11861879, 11861887, 11861887, - + 11861911, 11861911, 11861917, 11861917, 11861921, 11861921, - + 11861923, 11861923, 11861953, 11861953, 11861959, 11861959, - + 11861987, 11861987, 11862007, 11862007, 11862013, 11862013, - + 11862029, 11862029, 11862031, 11862031, 11862049, 11862049, - + 11862077, 11862077, 11862083, 11862083, 11862157, 11862157, - + 11862167, 11862167, 11862199, 11862199, 11862203, 11862203, - + 11862217, 11862217, 11862223, 11862223, 11862229, 11862229, - + 11862233, 11862233, 11862239, 11862239, 11862241, 11862241, - + 11862259, 11862259, 11862269, 11862269, 11862271, 11862271 / - data (iparam(1,i),iparam(2,i),i= 960, 989) / - + 11862293, 11862293, 11862307, 11862307, 11862313, 11862313, - + 11862317, 11862317, 11862343, 11862343, 11862353, 11862353, - + 11862373, 11862373, 11862391, 11862391, 11862439, 11862439, - + 11862469, 11862469, 11862493, 11862493, 11862527, 11862527, - + 11862547, 11862547, 11862563, 11862563, 11862569, 11862569, - + 11862577, 11862577, 11862581, 11862581, 11862611, 11862611, - + 11862623, 11862623, 11862661, 11862661, 11862673, 11862673, - + 11862679, 11862679, 11862701, 11862701, 11862703, 11862703, - + 11862713, 11862713, 11862761, 11862761, 11862791, 11862791, - + 11862803, 11862803, 11862839, 11862839, 11862841, 11862841 / - data (iparam(1,i),iparam(2,i),i= 990,1019) / - + 11862857, 11862857, 11862869, 11862869, 11862881, 11862881, - + 11862911, 11862911, 11862919, 11862919, 11862959, 11862959, - + 11862979, 11862979, 11862989, 11862989, 11862997, 11862997, - + 11863021, 11863021, 11863031, 11863031, 11863037, 11863037, - + 11863039, 11863039, 11863057, 11863057, 11863067, 11863067, - + 11863073, 11863073, 11863099, 11863099, 11863109, 11863109, - + 11863121, 11863121, 11863123, 11863123, 11863133, 11863133, - + 11863151, 11863151, 11863153, 11863153, 11863171, 11863171, - + 11863183, 11863183, 11863207, 11863207, 11863213, 11863213, - + 11863237, 11863237, 11863249, 11863249, 11863253, 11863253 / - data (iparam(1,i),iparam(2,i),i=1020,1021) / - + 11863259, 11863259, 11863279, 11863279 / - end diff --git a/source/unres/src_MD-restraints-PM/prng_32.F b/source/unres/src_MD-restraints-PM/prng_32.F deleted file mode 100644 index 9448f31..0000000 --- a/source/unres/src_MD-restraints-PM/prng_32.F +++ /dev/null @@ -1,1077 +0,0 @@ -#if defined(AIX) || defined(AMD64) - real*8 function prng_next(mel) - implicit none - integer me,mel -c -c Calling sequence: -c = prng_next ( ) -c = vprng ( , , ) -c -c This code is based on a sequential algorithm provided by Mal Kalos. -c This version uses a single 64-bit word to store the initial seeds -c and additive constants. -c A 64-bit floating point number is returned. -c -c The array "iparam" is full-word aligned, being padded by zeros to -c let each generator be on a subpage boundary. -c That is, rows 1 and 2 in a given column of the array are for real, -c rows 3-16 are bogus. -c -c July 12, 1993: double the number of sequences. We should have been -c using two packets per seed, rather than four -c October 31, 1993: merge the two arrays of seeds and constants, -c and switch to 64-bit arithmetic. -c June 1994: port to RS6K. Internal state is kept as 2 64-bit integers -c The ishft function is defined only on 32-bit integers, so we will -c shift numbers by dividing by 2**11 and then adding on 2**53-1. -c -c November 1994: ishift now works on 64-bit numbers (though it gives a -c warning). Thus we go back to using it. John Zollweg also added the -c vprng() routine to return vectors of real*8 random numbers. -c - real*8 recip53 - parameter ( recip53 = 2.0D0**(-53) ) - integer*8 two - parameter ( two = 2**11) - integer*8 m,ishift -c parameter ( m = 34522712143931 ) ! 11**13 -c parameter ( ishift = 9007199254740991 ) ! 2**53-1 - - integer nmax - integer*8 iparam - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - integer*8 next - -crc g77 doesn't support integer*8 constants - m = dint(34522712143931.0d0) - ishift = dint(9007199254740991.0d0) - if(mel.gt.nmax) then - me=mod(mel,nmax) - else - me=mel - endif -c RS6K porting note: ishift now takes 64-bit integers , with a warning - if ( 0.le.me .and. me.le.nmax ) then - next = iparam(1,me)*m + iparam(2,me) - iparam(1,me) = next - prng_next = recip53 * ishft( next, -11 ) - else - prng_next=-1.0D0 - endif - - end -c -c vprng(me, rn, num) Get a vector of random numbers -c - subroutine vprng(me,rn,num) - real*8 recip53, rn(1) - parameter ( recip53 = 2.0D0**(-53) ) - integer*8 m,iparam -c parameter ( m = 34522712143931 ) ! 11**13 - integer nmax, num, me - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - integer*8 next - -crc g77 doesn't support integer*8 constants - m = dint(34522712143931.0d0) - - if ( 0.le.me .and. me.le.nmax ) then - do 1 i=1,num - next = iparam(1,me)*m + iparam(2,me) - iparam(1,me) = next - rn(i) = recip53 * ishft( next, -11 ) - 1 continue - else - rn(1)=-1.0D0 - endif - return - end - -c -c prng_chkpnt Get the current state of a generator -c -c Calling sequence: -c logical prng_chkpnt, status -c status = prng_chkpnt (me, iseed) where -c -c me is the particular generator whose state is being gotten -c seed is an 4-element integer array where the "l"-values will be saved -c - logical function prng_chkpnt (me, iseed) - implicit none - integer me - integer*8 iseed - - integer nmax - integer*8 iparam - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - if (me .lt. 0 .or. me .gt. nmax) then - prng_chkpnt=.false. - else - prng_chkpnt=.true. - iseed=iparam(1,me) - endif - end -c -c prng_restart Restart generator from a saved state -c -c Calling sequence: -c logical prng_restart, status -c status = prng_restart (me, iseed) where -c -c me is the particular generator being restarted -c iseed is a 8-byte integer containing the "l"-values -c - logical function prng_restart (mel, iseed) - implicit none - integer me,mel - integer*8 iseed - - integer nmax - integer*8 iparam - parameter(nmax=1021) - common/ksrprng/iparam(2,0:nmax) - - if(mel.gt.nmax) then - me=mod(mel,nmax) - else - me=mel - endif - if (me .lt. 0 .or. me .gt. nmax) then - prng_restart=.false. - return - else - prng_restart=.true. - iparam(1,me)=iseed - endif - end - - block data prngblk - parameter(nmax=1021) - integer*8 iparam - common/ksrprng/iparam(2,0:nmax) - data (iparam(1,i),iparam(2,i),i= 0, 29) / - + 11848219, 11848219, 11848237, 11848237, 11848241, 11848241, - + 11848247, 11848247, 11848253, 11848253, 11848271, 11848271, - + 11848297, 11848297, 11848313, 11848313, 11848339, 11848339, - + 11848351, 11848351, 11848357, 11848357, 11848363, 11848363, - + 11848367, 11848367, 11848373, 11848373, 11848379, 11848379, - + 11848393, 11848393, 11848433, 11848433, 11848451, 11848451, - + 11848469, 11848469, 11848477, 11848477, 11848489, 11848489, - + 11848493, 11848493, 11848513, 11848513, 11848523, 11848523, - + 11848531, 11848531, 11848537, 11848537, 11848553, 11848553, - + 11848589, 11848589, 11848591, 11848591, 11848601, 11848601 / - data (iparam(1,i),iparam(2,i),i= 30, 59) / - + 11848619, 11848619, 11848637, 11848637, 11848663, 11848663, - + 11848673, 11848673, 11848679, 11848679, 11848691, 11848691, - + 11848699, 11848699, 11848709, 11848709, 11848717, 11848717, - + 11848721, 11848721, 11848729, 11848729, 11848741, 11848741, - + 11848751, 11848751, 11848757, 11848757, 11848787, 11848787, - + 11848801, 11848801, 11848829, 11848829, 11848853, 11848853, - + 11848861, 11848861, 11848867, 11848867, 11848873, 11848873, - + 11848891, 11848891, 11848909, 11848909, 11848919, 11848919, - + 11848931, 11848931, 11848937, 11848937, 11848961, 11848961, - + 11848981, 11848981, 11849021, 11849021, 11849039, 11849039 / - data (iparam(1,i),iparam(2,i),i= 60, 89) / - + 11849053, 11849053, 11849059, 11849059, 11849069, 11849069, - + 11849077, 11849077, 11849087, 11849087, 11849093, 11849093, - + 11849107, 11849107, 11849111, 11849111, 11849129, 11849129, - + 11849137, 11849137, 11849177, 11849177, 11849183, 11849183, - + 11849203, 11849203, 11849231, 11849231, 11849237, 11849237, - + 11849239, 11849239, 11849249, 11849249, 11849251, 11849251, - + 11849269, 11849269, 11849273, 11849273, 11849291, 11849291, - + 11849297, 11849297, 11849309, 11849309, 11849339, 11849339, - + 11849359, 11849359, 11849363, 11849363, 11849399, 11849399, - + 11849401, 11849401, 11849413, 11849413, 11849417, 11849417 / - data (iparam(1,i),iparam(2,i),i= 90, 119) / - + 11849437, 11849437, 11849443, 11849443, 11849473, 11849473, - + 11849491, 11849491, 11849503, 11849503, 11849507, 11849507, - + 11849557, 11849557, 11849567, 11849567, 11849569, 11849569, - 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+ 11858989, 11858989, 11859017, 11859017, 11859031, 11859031, - + 11859049, 11859049, 11859061, 11859061, 11859073, 11859073, - + 11859077, 11859077, 11859079, 11859079, 11859083, 11859083, - + 11859101, 11859101, 11859109, 11859109, 11859137, 11859137, - + 11859139, 11859139, 11859151, 11859151, 11859157, 11859157, - + 11859163, 11859163, 11859167, 11859167, 11859179, 11859179, - + 11859187, 11859187, 11859229, 11859229, 11859233, 11859233 / - data (iparam(1,i),iparam(2,i),i= 750, 779) / - + 11859241, 11859241, 11859247, 11859247, 11859269, 11859269, - + 11859293, 11859293, 11859307, 11859307, 11859311, 11859311, - + 11859349, 11859349, 11859359, 11859359, 11859371, 11859371, - + 11859377, 11859377, 11859383, 11859383, 11859427, 11859427, - + 11859433, 11859433, 11859451, 11859451, 11859457, 11859457, - + 11859461, 11859461, 11859473, 11859473, 11859481, 11859481, - + 11859487, 11859487, 11859493, 11859493, 11859503, 11859503, - + 11859509, 11859509, 11859539, 11859539, 11859541, 11859541, - + 11859563, 11859563, 11859569, 11859569, 11859571, 11859571, - + 11859583, 11859583, 11859599, 11859599, 11859611, 11859611 / - data (iparam(1,i),iparam(2,i),i= 780, 809) / - + 11859643, 11859643, 11859707, 11859707, 11859713, 11859713, - + 11859719, 11859719, 11859739, 11859739, 11859751, 11859751, - + 11859791, 11859791, 11859817, 11859817, 11859821, 11859821, - + 11859833, 11859833, 11859847, 11859847, 11859853, 11859853, - + 11859877, 11859877, 11859889, 11859889, 11859893, 11859893, - + 11859901, 11859901, 11859907, 11859907, 11859917, 11859917, - + 11859923, 11859923, 11859929, 11859929, 11859961, 11859961, - + 11859979, 11859979, 11859989, 11859989, 11859997, 11859997, - + 11860021, 11860021, 11860031, 11860031, 11860039, 11860039, - + 11860049, 11860049, 11860081, 11860081, 11860087, 11860087 / - data (iparam(1,i),iparam(2,i),i= 810, 839) / - + 11860097, 11860097, 11860103, 11860103, 11860109, 11860109, - + 11860117, 11860117, 11860133, 11860133, 11860151, 11860151, - + 11860171, 11860171, 11860207, 11860207, 11860223, 11860223, - + 11860231, 11860231, 11860243, 11860243, 11860267, 11860267, - + 11860301, 11860301, 11860307, 11860307, 11860327, 11860327, - + 11860379, 11860379, 11860397, 11860397, 11860411, 11860411, - + 11860469, 11860469, 11860477, 11860477, 11860483, 11860483, - + 11860487, 11860487, 11860489, 11860489, 11860493, 11860493, - + 11860517, 11860517, 11860547, 11860547, 11860567, 11860567, - + 11860573, 11860573, 11860613, 11860613, 11860619, 11860619 / - data (iparam(1,i),iparam(2,i),i= 840, 869) / - + 11860627, 11860627, 11860637, 11860637, 11860643, 11860643, - + 11860649, 11860649, 11860661, 11860661, 11860669, 11860669, - + 11860687, 11860687, 11860691, 11860691, 11860697, 11860697, - + 11860699, 11860699, 11860703, 11860703, 11860727, 11860727, - + 11860741, 11860741, 11860753, 11860753, 11860777, 11860777, - + 11860787, 11860787, 11860789, 11860789, 11860811, 11860811, - + 11860837, 11860837, 11860859, 11860859, 11860867, 11860867, - + 11860889, 11860889, 11860897, 11860897, 11860963, 11860963, - + 11860969, 11860969, 11860973, 11860973, 11860993, 11860993, - + 11861011, 11861011, 11861033, 11861033, 11861071, 11861071 / - data (iparam(1,i),iparam(2,i),i= 870, 899) / - + 11861081, 11861081, 11861089, 11861089, 11861093, 11861093, - + 11861099, 11861099, 11861107, 11861107, 11861131, 11861131, - + 11861141, 11861141, 11861159, 11861159, 11861167, 11861167, - + 11861191, 11861191, 11861197, 11861197, 11861207, 11861207, - + 11861219, 11861219, 11861221, 11861221, 11861231, 11861231, - + 11861237, 11861237, 11861273, 11861273, 11861293, 11861293, - + 11861299, 11861299, 11861303, 11861303, 11861327, 11861327, - + 11861351, 11861351, 11861357, 11861357, 11861363, 11861363, - + 11861371, 11861371, 11861401, 11861401, 11861407, 11861407, - + 11861411, 11861411, 11861413, 11861413, 11861429, 11861429 / - data (iparam(1,i),iparam(2,i),i= 900, 929) / - + 11861441, 11861441, 11861467, 11861467, 11861527, 11861527, - + 11861539, 11861539, 11861543, 11861543, 11861557, 11861557, - + 11861569, 11861569, 11861573, 11861573, 11861579, 11861579, - + 11861581, 11861581, 11861599, 11861599, 11861611, 11861611, - + 11861617, 11861617, 11861627, 11861627, 11861639, 11861639, - + 11861651, 11861651, 11861659, 11861659, 11861671, 11861671, - + 11861683, 11861683, 11861687, 11861687, 11861693, 11861693, - + 11861701, 11861701, 11861711, 11861711, 11861713, 11861713, - + 11861749, 11861749, 11861791, 11861791, 11861803, 11861803, - + 11861819, 11861819, 11861827, 11861827, 11861849, 11861849 / - data (iparam(1,i),iparam(2,i),i= 930, 959) / - + 11861873, 11861873, 11861879, 11861879, 11861887, 11861887, - + 11861911, 11861911, 11861917, 11861917, 11861921, 11861921, - + 11861923, 11861923, 11861953, 11861953, 11861959, 11861959, - + 11861987, 11861987, 11862007, 11862007, 11862013, 11862013, - + 11862029, 11862029, 11862031, 11862031, 11862049, 11862049, - + 11862077, 11862077, 11862083, 11862083, 11862157, 11862157, - + 11862167, 11862167, 11862199, 11862199, 11862203, 11862203, - + 11862217, 11862217, 11862223, 11862223, 11862229, 11862229, - + 11862233, 11862233, 11862239, 11862239, 11862241, 11862241, - + 11862259, 11862259, 11862269, 11862269, 11862271, 11862271 / - data (iparam(1,i),iparam(2,i),i= 960, 989) / - + 11862293, 11862293, 11862307, 11862307, 11862313, 11862313, - + 11862317, 11862317, 11862343, 11862343, 11862353, 11862353, - + 11862373, 11862373, 11862391, 11862391, 11862439, 11862439, - + 11862469, 11862469, 11862493, 11862493, 11862527, 11862527, - + 11862547, 11862547, 11862563, 11862563, 11862569, 11862569, - + 11862577, 11862577, 11862581, 11862581, 11862611, 11862611, - + 11862623, 11862623, 11862661, 11862661, 11862673, 11862673, - + 11862679, 11862679, 11862701, 11862701, 11862703, 11862703, - + 11862713, 11862713, 11862761, 11862761, 11862791, 11862791, - + 11862803, 11862803, 11862839, 11862839, 11862841, 11862841 / - data (iparam(1,i),iparam(2,i),i= 990,1019) / - + 11862857, 11862857, 11862869, 11862869, 11862881, 11862881, - + 11862911, 11862911, 11862919, 11862919, 11862959, 11862959, - + 11862979, 11862979, 11862989, 11862989, 11862997, 11862997, - + 11863021, 11863021, 11863031, 11863031, 11863037, 11863037, - + 11863039, 11863039, 11863057, 11863057, 11863067, 11863067, - + 11863073, 11863073, 11863099, 11863099, 11863109, 11863109, - + 11863121, 11863121, 11863123, 11863123, 11863133, 11863133, - + 11863151, 11863151, 11863153, 11863153, 11863171, 11863171, - + 11863183, 11863183, 11863207, 11863207, 11863213, 11863213, - + 11863237, 11863237, 11863249, 11863249, 11863253, 11863253 / - data (iparam(1,i),iparam(2,i),i=1020,1021) / - + 11863259, 11863259, 11863279, 11863279 / - end -#else - real function prng_next(me) -crc logical prng_restart, prng_chkpnt -c -c Calling sequence: -c = prng_next ( ) -c -c This code is based on a sequential algorithm provided by Mal Kalos. -c This version uses 4 16-bit packets, and uses a block data common -c area for the initial seeds and constants. A 64-bit floating point -c number is returned. -c -c The arrays "l" and "n" are full-word aligned, being padded by zeros -c That is, rows 1-4 in a given column are for real, rows 5-16 are bogus -c -c July 12, 1993: double the number of sequences. We should have been -c using two packets per seed, rather than four -c - real tpm12 - integer iseed(4) - parameter(tpm12 = 1.d0/65536.d0) - parameter(nmax=1021) -c external prngblk - common/ksrprng/l(16,0:nmax),n(16,0:nmax) -c*ksr*subpage /ksrprng/ - data m1,m2,m3,m4 / 0, 8037, 61950, 30779/ - if (me .lt. 0 .or. me .gt. nmax) then - prng_next=-1.0 - return - endif - l1=l(1,me) - l2=l(2,me) - l3=l(3,me) - l4=l(4,me) - i1=l1*m4+l2*m3+l3*m2+l4*m1 + n(1,me) - i2=l2*m4+l3*m3+l4*m2 + n(2,me) - i3=l3*m4+l4*m3 + n(3,me) - i4=l4*m4 + n(4,me) - l4=and(i4,65535) - i3=i3+ishft(i4,-16) - l3=and(i3,65535) - i2=i2+ishft(i3,-16) - l2=and(i2,65535) - l1=and(i1+ishft(i2,-16),65535) - prng_next=tpm12*(l1+tpm12*(l2+tpm12*(l3+tpm12*l4))) - l(1,me)=l1 - l(2,me)=l2 - l(3,me)=l3 - l(4,me)=l4 - return - end -c -c prng_chkpnt Get the current state of a generator -c -c Calling sequence: -c logical prng_chkpnt, status -c status = prng_chkpnt (me, iseed) where -c -c me is the particular generator whose state is being gotten -c seed is an 4-element integer array where the "l"-values will be saved -c -crc entry prng_chkpnt (me, iseed) - logical function prng_chkpnt (me, iseed) - integer iseed(4) - parameter(nmax=1021) - common/ksrprng/l(16,0:nmax),n(16,0:nmax) - if (me .lt. 0 .or. me .gt. nmax) then - prng_chkpnt=.false. - else - prng_chkpnt=.true. - iseed(1)=l(1,me) - iseed(2)=l(2,me) - iseed(3)=l(3,me) - iseed(4)=l(4,me) - endif - return - end -c -c prng_restart Restart generator from a saved state -c -c Calling sequence: -c logical prng_restart, status -c status = prng_restart (me, iseed) where -c -c me is the particular generator being restarted -c seed is an 4-element integer array containing the "l"-values -c -crc entry prng_restart (me, iseed) - logical function prng_restart (me, iseed) - integer iseed(4) - parameter(nmax=1021) - common/ksrprng/l(16,0:nmax),n(16,0:nmax) - if (me .lt. 0 .or. me .gt. nmax) then - prng_restart=.false. - return - else - prng_restart=.true. - l(1,me)=iseed(1) - l(2,me)=iseed(2) - l(3,me)=iseed(3) - l(4,me)=iseed(4) - endif - return - end - - block data prngblk -c -c Sequence of prime numbers represented as pairs of 16-bit integers -c modulo 2**16, obtained from Mal Kalos August 28, 1992. Only 98 -c continuation cards are allowed by ksr Fortran, so several DATA -c statements are used to initialize 1022 generators. -c -c @cornell university, 1992 -c - parameter(nmax=1021,nmax1=2*nmax+2) - common/ksrprng/l(16,0:nmax),n(16,0:nmax) -c*ksr*subpage /ksrprng/ - -c High order quads in arrays "l" and "n" are initialized to zero : rows 1-2 -c Rows 5-16 remain uninitialized. They are just pads, never used. - DATA ((l(i,j),i=1,2),j=0,nmax)/nmax1*0.0/ - DATA ((n(i,j),i=1,2),j=0,nmax)/nmax1*0.0/ - -c The rest of array "l" and "n" are initialized to a 20-bit seed - DATA ((l(i,j),i=3,4),j=0,489)/ - .180, 51739,180, 51757,180, 51761,180, 51767,180,51773, - .180, 51791,180, 51817,180, 51833,180, 51859,180, 51871, - .180, 51877,180, 51883,180, 51887,180, 51893,180, 51899, - .180, 51913,180, 51953,180, 51971,180, 51989,180, 51997, - .180, 52009,180, 52013,180, 52033,180, 52043,180, 52051, - .180, 52057,180, 52073,180, 52109,180, 52111,180, 52121, - .180, 52139,180, 52157,180, 52183,180, 52193,180, 52199, - .180, 52211,180, 52219,180, 52229,180, 52237,180, 52241, - .180, 52249,180, 52261,180, 52271,180, 52277,180, 52307, - .180, 52321,180, 52349,180, 52373,180, 52381,180, 52387, - .180, 52393,180, 52411,180, 52429,180, 52439,180, 52451, - .180, 52457,180, 52481,180, 52501,180, 52541,180, 52559, - .180, 52573,180, 52579,180, 52589,180, 52597,180, 52607, - .180, 52613,180, 52627,180, 52631,180, 52649,180, 52657, - .180, 52697,180, 52703,180, 52723,180, 52751,180, 52757, - .180, 52759,180, 52769,180, 52771,180, 52789,180, 52793, - .180, 52811,180, 52817,180, 52829,180, 52859,180, 52879, - .180, 52883,180, 52919,180, 52921,180, 52933,180, 52937, - .180, 52957,180, 52963,180, 52993,180, 53011,180, 53023, - .180, 53027,180, 53077,180, 53087,180, 53089,180, 53093, - .180, 53107,180, 53119,180, 53153,180, 53161,180, 53173, - .180, 53179,180, 53191,180, 53203,180, 53209,180, 53213, - .180, 53219,180, 53221,180, 53227,180, 53233,180, 53243, - .180, 53261,180, 53263,180, 53279,180, 53287,180, 53291, - .180, 53311,180, 53321,180, 53329,180, 53333,180, 53389, - .180, 53401,180, 53411,180, 53429,180, 53443,180, 53453, - .180, 53467,180, 53507,180, 53521,180, 53531,180, 53539, - .180, 53543,180, 53551,180, 53569,180, 53581,180, 53593, - .180, 53597,180, 53623,180, 53629,180, 53641,180, 53647, - .180, 53653,180, 53669,180, 53681,180, 53689,180, 53711, - .180, 53753,180, 53767,180, 53779,180, 53789,180, 53803, - .180, 53821,180, 53861,180, 53867,180, 53887,180, 53893, - .180, 53899,180, 53909,180, 53927,180, 53947,180, 53957, - .180, 53989,180, 54001,180, 54031,180, 54049,180, 54061, - .180, 54077,180, 54127,180, 54131,180, 54187,180, 54197, - .180, 54199,180, 54221,180, 54251,180, 54259,180, 54269, - .180, 54311,180, 54323,180, 54349,180, 54353,180, 54379, - .180, 54397,180, 54419,180, 54427,180, 54433,180, 54439, - .180, 54451,180, 54461,180, 54467,180, 54473,180, 54481, - .180, 54503,180, 54511,180, 54517,180, 54551,180, 54553, - .180, 54571,180, 54581,180, 54587,180, 54613,180, 54629, - .180, 54643,180, 54647,180, 54659,180, 54677,180, 54683, - .180, 54701,180, 54721,180, 54739,180, 54811,180, 54823, - .180, 54829,180, 54833,180, 54839,180, 54869,180, 54871, - .180, 54881,180, 54893,180, 54923,180, 54929,180, 54943, - .180, 54967,180, 54971,180, 55001,180, 55013,180, 55039, - .180, 55043,180, 55049,180, 55067,180, 55069,180, 55079, - .180, 55097,180, 55109,180, 55111,180, 55117,180, 55123, - .180, 55127,180, 55133,180, 55141,180, 55147,180, 55159, - .180, 55193,180, 55201,180, 55247,180, 55273,180, 55279, - .180, 55307,180, 55313,180, 55319,180, 55333,180, 55361, - .180, 55379,180, 55387,180, 55411,180, 55429,180, 55439, - .180, 55447,180, 55453,180, 55469,180, 55487,180, 55517, - .180, 55537,180, 55571,180, 55573,180, 55579,180, 55603, - .180, 55609,180, 55649,180, 55667,180, 55669,180, 55681, - .180, 55691,180, 55697,180, 55729,180, 55741,180, 55757, - .180, 55771,180, 55783,180, 55793,180, 55799,180, 55807, - .180, 55813,180, 55817,180, 55823,180, 55831,180, 55847, - .180, 55859,180, 55861,180, 55879,180, 55889,180, 55957, - .180, 55973,180, 55979,180, 55993,180, 56033,180, 56051, - .180, 56057,180, 56059,180, 56077,180, 56093,180, 56099, - .180, 56111,180, 56129,180, 56131,180, 56143,180, 56161, - .180, 56167,180, 56177,180, 56183,180, 56237,180, 56239, - .180, 56261,180, 56279,180, 56287,180, 56293,180, 56323, - .180, 56327,180, 56329,180, 56351,180, 56353,180, 56357, - .180, 56377,180, 56393,180, 56399,180, 56411,180, 56437, - .180, 56441,180, 56477,180, 56479,180, 56489,180, 56503, - .180, 56509,180, 56521,180, 56533,180, 56539,180, 56551, - .180, 56609,180, 56653,180, 56677,180, 56681,180, 56701, - .180, 56723,180, 56737,180, 56741,180, 56747,180, 56761, - .180, 56827,180, 56839,180, 56843,180, 56849,180, 56887, - .180, 56903,180, 56939,180, 56941,180, 56947,180, 56969, - .180, 56971,180, 56983,180, 57049,180, 57077,180, 57091, - .180, 57121,180, 57133,180, 57137,180, 57149,180, 57169, - .180, 57179,180, 57199,180, 57209,180, 57239,180, 57251, - .180, 57277,180, 57281,180, 57293,180, 57311,180, 57337, - .180, 57359,180, 57367,180, 57377,180, 57389,180, 57403, - .180, 57407,180, 57409,180, 57413,180, 57419,180, 57431, - .180, 57451,180, 57463,180, 57499,180, 57511,180, 57521, - .180, 57529,180, 57539,180, 57577,180, 57581,180, 57667, - .180, 57679,180, 57683,180, 57689,180, 57731,180, 57767, - .180, 57781,180, 57787,180, 57799,180, 57823,180, 57847, - .180, 57851,180, 57853,180, 57883,180, 57899,180, 57919, - .180, 57931,180, 57949,180, 57953,180, 57959,180, 57961, - .180, 57983,180, 57997,180, 58009,180, 58037,180, 58039, - .180, 58043,180, 58049,180, 58087,180, 58091,180, 58093, - .180, 58123,180, 58127,180, 58201,180, 58211,180, 58229, - .180, 58243,180, 58277,180, 58303,180, 58313,180, 58333, - .180, 58367,180, 58373,180, 58393,180, 58397,180, 58403, - .180, 58411,180, 58417,180, 58421,180, 58439,180, 58457, - .180, 58481,180, 58483,180, 58499,180, 58523,180, 58537, - .180, 58543,180, 58549,180, 58553,180, 58631,180, 58661, - .180, 58667,180, 58669,180, 58679,180, 58697,180, 58723, - .180, 58733,180, 58739,180, 58751,180, 58787,180, 58789, - .180, 58823,180, 58829,180, 58841,180, 58849,180, 58859, - .180, 58871,180, 58873,180, 58877,180, 58879,180, 58901, - .180, 58903,180, 58907,180, 58919,180, 58927,180, 58933, - .180, 59009,180, 59011,180, 59027,180, 59041,180, 59051/ - DATA ((l(i,j),i=3,4),j=490,979)/ - .180, 59069,180, 59071,180, 59087,180, 59101,180, 59107, - .180, 59113,180, 59153,180, 59173,180, 59183,180, 59207, - .180, 59209,180, 59219,180, 59233,180, 59251,180, 59257, - .180, 59263,180, 59267,180, 59279,180, 59293,180, 59321, - .180, 59327,180, 59333,180, 59347,180, 59359,180, 59389, - .180, 59401,180, 59423,180, 59431,180, 59453,180, 59479, - .180, 59509,180, 59513,180, 59519,180, 59521,180, 59543, - .180, 59569,180, 59591,180, 59621,180, 59627,180, 59633, - .180, 59659,180, 59671,180, 59681,180, 59699,180, 59713, - .180, 59719,180, 59743,180, 59759,180, 59783,180, 59789, - .180, 59801,180, 59807,180, 59827,180, 59831,180, 59849, - .180, 59863,180, 59879,180, 59891,180, 59893,180, 59929, - .180, 59939,180, 59981,180, 59989,180, 59993,180, 59999, - .180, 60031,180, 60037,180, 60061,180, 60067,180, 60073, - .180, 60103,180, 60149,180, 60161,180, 60173,180, 60179, - .180, 60193,180, 60217,180, 60229,180, 60247,180, 60251, - .180, 60283,180, 60329,180, 60331,180, 60341,180, 60361, - .180, 60377,180, 60397,180, 60403,180, 60419,180, 60439, - .180, 60467,180, 60473,180, 60499,180, 60523,180, 60553, - .180, 60557,180, 60559,180, 60569,180, 60581,180, 60587, - .180, 60593,180, 60601,180, 60611,180, 60613,180, 60619, - .180, 60643,180, 60647,180, 60667,180, 60671,180, 60713, - .180, 60737,180, 60749,180, 60763,180, 60769,180, 60787, - .180, 60797,180, 60811,180, 60823,180, 60829,180, 60847, - .180, 60851,180, 60853,180, 60881,180, 60887,180, 60889, - .180, 60913,180, 60919,180, 60929,180, 60941,180, 60943, - .180, 60971,180, 60973,180, 60977,180, 60997,180, 61001, - .180, 61013,180, 61019,180, 61039,180, 61043,180, 61049, - .180, 61063,180, 61081,180, 61109,180, 61111,180, 61133, - .180, 61141,180, 61181,180, 61187,180, 61213,180, 61217, - .180, 61229,180, 61231,180, 61271,180, 61273,180, 61279, - .180, 61283,180, 61297,180, 61307,180, 61313,180, 61321, - .180, 61337,180, 61339,180, 61351,180, 61357,180, 61393, - .180, 61397,180, 61403,180, 61409,180, 61427,180, 61433, - .180, 61451,180, 61489,180, 61511,180, 61519,180, 61529, - .180, 61537,180, 61543,180, 61549,180, 61559,180, 61571, - .180, 61577,180, 61579,180, 61621,180, 61631,180, 61651, - .180, 61669,180, 61679,180, 61697,180, 61711,180, 61721, - .180, 61747,180, 61763,180, 61787,180, 61789,180, 61799, - .180, 61801,180, 61811,180, 61831,180, 61843,180, 61879, - .180, 61897,180, 61901,180, 61907,180, 61943,180, 61963, - .180, 61967,180, 61999,180, 62053,180, 62063,180, 62071, - .180, 62077,180, 62089,180, 62093,180, 62099,180, 62117, - .180, 62119,180, 62149,180, 62177,180, 62179,180, 62203, - .180, 62221,180, 62239,180, 62243,180, 62249,180, 62267, - .180, 62299,180, 62303,180, 62321,180, 62327,180, 62333, - .180, 62359,180, 62371,180, 62413,180, 62417,180, 62441, - .180, 62467,180, 62473,180, 62489,180, 62491,180, 62509, - .180, 62537,180, 62551,180, 62569,180, 62581,180, 62593, - .180, 62597,180, 62599,180, 62603,180, 62621,180, 62629, - .180, 62657,180, 62659,180, 62671,180, 62677,180, 62683, - .180, 62687,180, 62699,180, 62707,180, 62749,180, 62753, - .180, 62761,180, 62767,180, 62789,180, 62813,180, 62827, - .180, 62831,180, 62869,180, 62879,180, 62891,180, 62897, - .180, 62903,180, 62947,180, 62953,180, 62971,180, 62977, - .180, 62981,180, 62993,180, 63001,180, 63007,180, 63013, - .180, 63023,180, 63029,180, 63059,180, 63061,180, 63083, - .180, 63089,180, 63091,180, 63103,180, 63119,180, 63131, - .180, 63163,180, 63227,180, 63233,180, 63239,180, 63259, - .180, 63271,180, 63311,180, 63337,180, 63341,180, 63353, - .180, 63367,180, 63373,180, 63397,180, 63409,180, 63413, - .180, 63421,180, 63427,180, 63437,180, 63443,180, 63449, - .180, 63481,180, 63499,180, 63509,180, 63517,180, 63541, - .180, 63551,180, 63559,180, 63569,180, 63601,180, 63607, - .180, 63617,180, 63623,180, 63629,180, 63637,180, 63653, - .180, 63671,180, 63691,180, 63727,180, 63743,180, 63751, - .180, 63763,180, 63787,180, 63821,180, 63827,180, 63847, - .180, 63899,180, 63917,180, 63931,180, 63989,180, 63997, - .180, 64003,180, 64007,180, 64009,180, 64013,180, 64037, - .180, 64067,180, 64087,180, 64093,180, 64133,180, 64139, - .180, 64147,180, 64157,180, 64163,180, 64169,180, 64181, - .180, 64189,180, 64207,180, 64211,180, 64217,180, 64219, - .180, 64223,180, 64247,180, 64261,180, 64273,180, 64297, - .180, 64307,180, 64309,180, 64331,180, 64357,180, 64379, - .180, 64387,180, 64409,180, 64417,180, 64483,180, 64489, - .180, 64493,180, 64513,180, 64531,180, 64553,180, 64591, - .180, 64601,180, 64609,180, 64613,180, 64619,180, 64627, - .180, 64651,180, 64661,180, 64679,180, 64687,180, 64711, - .180, 64717,180, 64727,180, 64739,180, 64741,180, 64751, - .180, 64757,180, 64793,180, 64813,180, 64819,180, 64823, - .180, 64847,180, 64871,180, 64877,180, 64883,180, 64891, - .180, 64921,180, 64927,180, 64931,180, 64933,180, 64949, - .180, 64961,180, 64987,180, 65047,180, 65059,180, 65063, - .180, 65077,180, 65089,180, 65093,180, 65099,180, 65101, - .180, 65119,180, 65131,180, 65137,180, 65147,180, 65159, - .180, 65171,180, 65179,180, 65191,180, 65203,180, 65207, - .180, 65213,180, 65221,180, 65231,180, 65233,180, 65269, - .180, 65311,180, 65323,180, 65339,180, 65347,180, 65369, - .180, 65393,180, 65399,180, 65407,180, 65431,180, 65437, - .180, 65441,180, 65443,180, 65473,180, 65479,180, 65507, - .180, 65527,180, 65533,181, 13,181, 15,181, 33, - .181, 61,181, 67,181, 141,181, 151,181, 183, - .181, 187,181, 201,181, 207,181, 213,181, 217, - .181, 223,181, 225,181, 243,181, 253,181, 255, - .181, 277,181, 291,181, 297,181, 301,181, 327, - .181, 337,181, 357,181, 375,181, 423,181, 453, - .181, 477,181, 511,181, 531,181, 547,181, 553, - .181, 561,181, 565,181, 595,181, 607,181, 645/ - DATA ((l(i,j),i=3,4),j=980,nmax)/ - .181, 657,181, 663,181, 685,181, 687,181, 697, - .181, 745,181, 775,181, 787,181, 823,181, 825, - .181, 841,181, 853,181, 865,181, 895,181, 903, - .181, 943,181, 963,181, 973,181, 981,181, 1005, - .181,1015,181,1021,181,1023,181,1041,181,1051, - .181, 1057,181, 1083,181, 1093,181, 1105,181, 1107, - .181, 1117,181, 1135,181, 1137,181, 1155,181, 1167, - .181, 1191,181, 1197,181, 1221,181, 1233,181, 1237, - .181, 1243,181, 1263/ - DATA ((n(i,j),i=3,4),j=0,489)/ - .180, 51739,180, 51757,180, 51761,180, 51767,180, 51773, - .180, 51791,180, 51817,180, 51833,180, 51859,180, 51871, - .180, 51877,180, 51883,180, 51887,180, 51893,180, 51899, - .180, 51913,180, 51953,180, 51971,180, 51989,180, 51997, - .180, 52009,180, 52013,180, 52033,180, 52043,180, 52051, - .180, 52057,180, 52073,180, 52109,180, 52111,180, 52121, - .180, 52139,180, 52157,180, 52183,180, 52193,180, 52199, - .180, 52211,180, 52219,180, 52229,180, 52237,180, 52241, - .180, 52249,180, 52261,180, 52271,180, 52277,180, 52307, - .180, 52321,180, 52349,180, 52373,180, 52381,180, 52387, - .180, 52393,180, 52411,180, 52429,180, 52439,180, 52451, - .180, 52457,180, 52481,180, 52501,180, 52541,180, 52559, - .180, 52573,180, 52579,180, 52589,180, 52597,180, 52607, - .180, 52613,180, 52627,180, 52631,180, 52649,180, 52657, - .180, 52697,180, 52703,180, 52723,180, 52751,180, 52757, - .180, 52759,180, 52769,180, 52771,180, 52789,180, 52793, - .180, 52811,180, 52817,180, 52829,180, 52859,180, 52879, - .180, 52883,180, 52919,180, 52921,180, 52933,180, 52937, - .180, 52957,180, 52963,180, 52993,180, 53011,180, 53023, - .180, 53027,180, 53077,180, 53087,180, 53089,180, 53093, - .180, 53107,180, 53119,180, 53153,180, 53161,180, 53173, - .180, 53179,180, 53191,180, 53203,180, 53209,180, 53213, - .180, 53219,180, 53221,180, 53227,180, 53233,180, 53243, - .180, 53261,180, 53263,180, 53279,180, 53287,180, 53291, - .180, 53311,180, 53321,180, 53329,180, 53333,180, 53389, - .180, 53401,180, 53411,180, 53429,180, 53443,180, 53453, - .180, 53467,180, 53507,180, 53521,180, 53531,180, 53539, - .180, 53543,180, 53551,180, 53569,180, 53581,180, 53593, - .180, 53597,180, 53623,180, 53629,180, 53641,180, 53647, - .180, 53653,180, 53669,180, 53681,180, 53689,180, 53711, - .180, 53753,180, 53767,180, 53779,180, 53789,180, 53803, - .180, 53821,180, 53861,180, 53867,180, 53887,180, 53893, - .180, 53899,180, 53909,180, 53927,180, 53947,180, 53957, - .180, 53989,180, 54001,180, 54031,180, 54049,180, 54061, - .180, 54077,180, 54127,180, 54131,180, 54187,180, 54197, - .180, 54199,180, 54221,180, 54251,180, 54259,180, 54269, - .180, 54311,180, 54323,180, 54349,180, 54353,180, 54379, - .180, 54397,180, 54419,180, 54427,180, 54433,180, 54439, - .180, 54451,180, 54461,180, 54467,180, 54473,180, 54481, - .180, 54503,180, 54511,180, 54517,180, 54551,180, 54553, - .180, 54571,180, 54581,180, 54587,180, 54613,180, 54629, - .180, 54643,180, 54647,180, 54659,180, 54677,180, 54683, - .180, 54701,180, 54721,180, 54739,180, 54811,180, 54823, - .180, 54829,180, 54833,180, 54839,180, 54869,180, 54871, - .180, 54881,180, 54893,180, 54923,180, 54929,180, 54943, - .180, 54967,180, 54971,180, 55001,180, 55013,180, 55039, - .180, 55043,180, 55049,180, 55067,180, 55069,180, 55079, - .180, 55097,180, 55109,180, 55111,180, 55117,180, 55123, - .180, 55127,180, 55133,180, 55141,180, 55147,180, 55159, - .180, 55193,180, 55201,180, 55247,180, 55273,180, 55279, - .180, 55307,180, 55313,180, 55319,180, 55333,180, 55361, - .180, 55379,180, 55387,180, 55411,180, 55429,180, 55439, - .180, 55447,180, 55453,180, 55469,180, 55487,180, 55517, - .180, 55537,180, 55571,180, 55573,180, 55579,180, 55603, - .180, 55609,180, 55649,180, 55667,180, 55669,180, 55681, - .180, 55691,180, 55697,180, 55729,180, 55741,180, 55757, - .180, 55771,180, 55783,180, 55793,180, 55799,180, 55807, - .180, 55813,180, 55817,180, 55823,180, 55831,180, 55847, - .180, 55859,180, 55861,180, 55879,180, 55889,180, 55957, - .180, 55973,180, 55979,180, 55993,180, 56033,180, 56051, - .180, 56057,180, 56059,180, 56077,180, 56093,180, 56099, - .180, 56111,180, 56129,180, 56131,180, 56143,180, 56161, - .180, 56167,180, 56177,180, 56183,180, 56237,180, 56239, - .180, 56261,180, 56279,180, 56287,180, 56293,180, 56323, - .180, 56327,180, 56329,180, 56351,180, 56353,180, 56357, - .180, 56377,180, 56393,180, 56399,180, 56411,180, 56437, - .180, 56441,180, 56477,180, 56479,180, 56489,180, 56503, - .180, 56509,180, 56521,180, 56533,180, 56539,180, 56551, - .180, 56609,180, 56653,180, 56677,180, 56681,180, 56701, - .180, 56723,180, 56737,180, 56741,180, 56747,180, 56761, - .180, 56827,180, 56839,180, 56843,180, 56849,180, 56887, - .180, 56903,180, 56939,180, 56941,180, 56947,180, 56969, - .180, 56971,180, 56983,180, 57049,180, 57077,180, 57091, - .180, 57121,180, 57133,180, 57137,180, 57149,180, 57169, - .180, 57179,180, 57199,180, 57209,180, 57239,180, 57251, - .180, 57277,180, 57281,180, 57293,180, 57311,180, 57337, - .180, 57359,180, 57367,180, 57377,180, 57389,180, 57403, - .180, 57407,180, 57409,180, 57413,180, 57419,180, 57431, - .180, 57451,180, 57463,180, 57499,180, 57511,180, 57521, - .180, 57529,180, 57539,180, 57577,180, 57581,180, 57667, - .180, 57679,180, 57683,180, 57689,180, 57731,180, 57767, - .180, 57781,180, 57787,180, 57799,180, 57823,180, 57847, - .180, 57851,180, 57853,180, 57883,180, 57899,180, 57919, - .180, 57931,180, 57949,180, 57953,180, 57959,180, 57961, - .180, 57983,180, 57997,180, 58009,180, 58037,180, 58039, - .180, 58043,180, 58049,180, 58087,180, 58091,180, 58093, - .180, 58123,180, 58127,180, 58201,180, 58211,180, 58229, - .180, 58243,180, 58277,180, 58303,180, 58313,180, 58333, - .180, 58367,180, 58373,180, 58393,180, 58397,180, 58403, - .180, 58411,180, 58417,180, 58421,180, 58439,180, 58457, - .180, 58481,180, 58483,180, 58499,180, 58523,180, 58537, - .180, 58543,180, 58549,180, 58553,180, 58631,180, 58661, - .180, 58667,180, 58669,180, 58679,180, 58697,180, 58723, - .180, 58733,180, 58739,180, 58751,180, 58787,180, 58789, - .180, 58823,180, 58829,180, 58841,180, 58849,180, 58859, - .180, 58871,180, 58873,180, 58877,180, 58879,180, 58901, - .180, 58903,180, 58907,180, 58919,180, 58927,180, 58933, - .180, 59009,180, 59011,180, 59027,180, 59041,180, 59051/ - DATA ((n(i,j),i=3,4),j=490,979)/ - .180, 59069,180, 59071,180, 59087,180, 59101,180, 59107, - .180, 59113,180, 59153,180, 59173,180, 59183,180, 59207, - .180, 59209,180, 59219,180, 59233,180, 59251,180, 59257, - .180, 59263,180, 59267,180, 59279,180, 59293,180, 59321, - .180, 59327,180, 59333,180, 59347,180, 59359,180, 59389, - .180, 59401,180, 59423,180, 59431,180, 59453,180, 59479, - .180, 59509,180, 59513,180, 59519,180, 59521,180, 59543, - .180, 59569,180, 59591,180, 59621,180, 59627,180, 59633, - .180, 59659,180, 59671,180, 59681,180, 59699,180, 59713, - .180, 59719,180, 59743,180, 59759,180, 59783,180, 59789, - .180, 59801,180, 59807,180, 59827,180, 59831,180, 59849, - .180, 59863,180, 59879,180, 59891,180, 59893,180, 59929, - .180, 59939,180, 59981,180, 59989,180, 59993,180, 59999, - .180, 60031,180, 60037,180, 60061,180, 60067,180, 60073, - .180, 60103,180, 60149,180, 60161,180, 60173,180, 60179, - .180, 60193,180, 60217,180, 60229,180, 60247,180, 60251, - .180, 60283,180, 60329,180, 60331,180, 60341,180, 60361, - .180, 60377,180, 60397,180, 60403,180, 60419,180, 60439, - .180, 60467,180, 60473,180, 60499,180, 60523,180, 60553, - .180, 60557,180, 60559,180, 60569,180, 60581,180, 60587, - .180, 60593,180, 60601,180, 60611,180, 60613,180, 60619, - .180, 60643,180, 60647,180, 60667,180, 60671,180, 60713, - .180, 60737,180, 60749,180, 60763,180, 60769,180, 60787, - .180, 60797,180, 60811,180, 60823,180, 60829,180, 60847, - .180, 60851,180, 60853,180, 60881,180, 60887,180, 60889, - .180, 60913,180, 60919,180, 60929,180, 60941,180, 60943, - .180, 60971,180, 60973,180, 60977,180, 60997,180, 61001, - .180, 61013,180, 61019,180, 61039,180, 61043,180, 61049, - .180, 61063,180, 61081,180, 61109,180, 61111,180, 61133, - .180, 61141,180, 61181,180, 61187,180, 61213,180, 61217, - .180, 61229,180, 61231,180, 61271,180, 61273,180, 61279, - .180, 61283,180, 61297,180, 61307,180, 61313,180, 61321, - .180, 61337,180, 61339,180, 61351,180, 61357,180, 61393, - .180, 61397,180, 61403,180, 61409,180, 61427,180, 61433, - .180, 61451,180, 61489,180, 61511,180, 61519,180, 61529, - .180, 61537,180, 61543,180, 61549,180, 61559,180, 61571, - .180, 61577,180, 61579,180, 61621,180, 61631,180, 61651, - .180, 61669,180, 61679,180, 61697,180, 61711,180, 61721, - .180, 61747,180, 61763,180, 61787,180, 61789,180, 61799, - .180, 61801,180, 61811,180, 61831,180, 61843,180, 61879, - .180, 61897,180, 61901,180, 61907,180, 61943,180, 61963, - .180, 61967,180, 61999,180, 62053,180, 62063,180, 62071, - .180, 62077,180, 62089,180, 62093,180, 62099,180, 62117, - .180, 62119,180, 62149,180, 62177,180, 62179,180, 62203, - .180, 62221,180, 62239,180, 62243,180, 62249,180, 62267, - .180, 62299,180, 62303,180, 62321,180, 62327,180, 62333, - .180, 62359,180, 62371,180, 62413,180, 62417,180, 62441, - .180, 62467,180, 62473,180, 62489,180, 62491,180, 62509, - .180, 62537,180, 62551,180, 62569,180, 62581,180, 62593, - .180, 62597,180, 62599,180, 62603,180, 62621,180, 62629, - .180, 62657,180, 62659,180, 62671,180, 62677,180, 62683, - .180, 62687,180, 62699,180, 62707,180, 62749,180, 62753, - .180, 62761,180, 62767,180, 62789,180, 62813,180, 62827, - .180, 62831,180, 62869,180, 62879,180, 62891,180, 62897, - .180, 62903,180, 62947,180, 62953,180, 62971,180, 62977, - .180, 62981,180, 62993,180, 63001,180, 63007,180, 63013, - .180, 63023,180, 63029,180, 63059,180, 63061,180, 63083, - .180, 63089,180, 63091,180, 63103,180, 63119,180, 63131, - .180, 63163,180, 63227,180, 63233,180, 63239,180, 63259, - .180, 63271,180, 63311,180, 63337,180, 63341,180, 63353, - .180, 63367,180, 63373,180, 63397,180, 63409,180, 63413, - .180, 63421,180, 63427,180, 63437,180, 63443,180, 63449, - .180, 63481,180, 63499,180, 63509,180, 63517,180, 63541, - .180, 63551,180, 63559,180, 63569,180, 63601,180, 63607, - .180, 63617,180, 63623,180, 63629,180, 63637,180, 63653, - .180, 63671,180, 63691,180, 63727,180, 63743,180, 63751, - .180, 63763,180, 63787,180, 63821,180, 63827,180, 63847, - .180, 63899,180, 63917,180, 63931,180, 63989,180, 63997, - .180, 64003,180, 64007,180, 64009,180, 64013,180, 64037, - .180, 64067,180, 64087,180, 64093,180, 64133,180, 64139, - .180, 64147,180, 64157,180, 64163,180, 64169,180, 64181, - .180, 64189,180, 64207,180, 64211,180, 64217,180, 64219, - .180, 64223,180, 64247,180, 64261,180, 64273,180, 64297, - .180, 64307,180, 64309,180, 64331,180, 64357,180, 64379, - .180, 64387,180, 64409,180, 64417,180, 64483,180, 64489, - .180, 64493,180, 64513,180, 64531,180, 64553,180, 64591, - .180, 64601,180, 64609,180, 64613,180, 64619,180, 64627, - .180, 64651,180, 64661,180, 64679,180, 64687,180, 64711, - .180, 64717,180, 64727,180, 64739,180, 64741,180, 64751, - .180, 64757,180, 64793,180, 64813,180, 64819,180, 64823, - .180, 64847,180, 64871,180, 64877,180, 64883,180, 64891, - .180, 64921,180, 64927,180, 64931,180, 64933,180, 64949, - .180, 64961,180, 64987,180, 65047,180, 65059,180, 65063, - .180, 65077,180, 65089,180, 65093,180, 65099,180, 65101, - .180, 65119,180, 65131,180, 65137,180, 65147,180, 65159, - .180, 65171,180, 65179,180, 65191,180, 65203,180, 65207, - .180, 65213,180, 65221,180, 65231,180, 65233,180, 65269, - .180, 65311,180, 65323,180, 65339,180, 65347,180, 65369, - .180, 65393,180, 65399,180, 65407,180, 65431,180, 65437, - .180, 65441,180, 65443,180, 65473,180, 65479,180, 65507, - .180, 65527,180, 65533,181, 13,181, 15,181, 33, - .181, 61,181, 67,181, 141,181, 151,181, 183, - .181, 187,181, 201,181, 207,181, 213,181, 217, - .181, 223,181, 225,181, 243,181, 253,181, 255, - .181, 277,181, 291,181, 297,181, 301,181, 327, - .181, 337,181, 357,181, 375,181, 423,181, 453, - .181, 477,181, 511,181, 531,181, 547,181, 553, - .181, 561,181, 565,181, 595,181, 607,181, 645/ - DATA ((n(i,j),i=3,4),j=980,nmax)/ - .181, 657,181, 663,181, 685,181, 687,181, 697, - .181, 745,181, 775,181, 787,181, 823,181, 825, - .181, 841,181, 853,181, 865,181, 895,181, 903, - .181, 943,181, 963,181, 973,181, 981,181, 1005, - .181, 1015,181, 1021,181, 1023,181, 1041,181, 1051, - .181, 1057,181, 1083,181, 1093,181, 1105,181, 1107, - .181, 1117,181, 1135,181, 1137,181, 1155,181, 1167, - .181, 1191,181, 1197,181, 1221,181, 1233,181, 1237, - .181, 1243,181, 1263/ - end -#endif diff --git a/source/unres/src_MD-restraints-PM/proc_proc.c b/source/unres/src_MD-restraints-PM/proc_proc.c deleted file mode 100644 index d77c5a4..0000000 --- a/source/unres/src_MD-restraints-PM/proc_proc.c +++ /dev/null @@ -1,139 +0,0 @@ -#include -#include - -#ifdef CRAY -void PROC_PROC(long int *f, int *i) -#else -#ifdef LINUX -#ifdef PGI -void proc_proc_(long int *f, int *i) -#else -void proc_proc__(long int *f, int *i) -#endif -#endif -#ifdef SGI -void proc_proc_(long int *f, int *i) -#endif -#if defined(WIN) && !defined(WINIFL) -void _stdcall PROC_PROC(long int *f, int *i) -#endif -#ifdef WINIFL -void proc_proc(long int *f, int *i) -#endif -#if defined(AIX) || defined(WINPGI) -void proc_proc(long int *f, int *i) -#endif -#endif - -{ -static long int NaNQ; -static long int NaNQm; - -if(*i==-1) - { - NaNQ=*f; - NaNQm=0xffffffff; - return; - } -*i=0; -if(*f==NaNQ) - *i=1; -if(*f==NaNQm) - *i=1; -} - -#ifdef CRAY -void PROC_CONV(char *buf, int *i, int n) -#endif -#ifdef LINUX -void proc_conv__(char *buf, int *i, int n) -#endif -#ifdef SGI -void proc_conv_(char *buf, int *i, int n) -#endif -#if defined(AIX) || defined(WINPGI) -void proc_conv(char *buf, int *i, int n) -#endif -#ifdef WIN -void _stdcall PROC_CONV(char *buf, int *i, int n) -#endif -{ -int j; - -sscanf(buf,"%d",&j); -*i=j; -return; -} - -#ifdef CRAY -void PROC_CONV_R(char *buf, int *i, int n) -#endif -#ifdef LINUX -void proc_conv_r__(char *buf, int *i, int n) -#endif -#ifdef SGI -void proc_conv_r_(char *buf, int *i, int n) -#endif -#if defined(AIX) || defined(WINPGI) -void proc_conv_r(char *buf, int *i, int n) -#endif -#ifdef WIN -void _stdcall PROC_CONV_R(char *buf, int *i, int n) -#endif - -{ - -/* sprintf(buf,"%d",*i); */ - -return; -} - - -#ifndef IMSL -#ifdef CRAY -void DSVRGP(int *n, double *tab1, double *tab2, int *itab) -#endif -#ifdef LINUX -void dsvrgp__(int *n, double *tab1, double *tab2, int *itab) -#endif -#ifdef SGI -void dsvrgp_(int *n, double *tab1, double *tab2, int *itab) -#endif -#if defined(AIX) || defined(WINPGI) -void dsvrgp(int *n, double *tab1, double *tab2, int *itab) -#endif -#ifdef WIN -void _stdcall DSVRGP(int *n, double *tab1, double *tab2, int *itab) -#endif -{ -double t; -int i,j,k; - -if(tab1 != tab2) - { - for(i=0; i<*n; i++) - tab2[i]=tab1[i]; - } -k=0; -while(k<*n-1) - { - j=k; - t=tab2[k]; - for(i=k+1; i<*n; i++) - if(t>tab2[i]) - { - j=i; - t=tab2[i]; - } - if(j!=k) - { - tab2[j]=tab2[k]; - tab2[k]=t; - i=itab[j]; - itab[j]=itab[k]; - itab[k]=i; - } - k++; - } -} -#endif diff --git a/source/unres/src_MD-restraints-PM/q_measure.F b/source/unres/src_MD-restraints-PM/q_measure.F deleted file mode 100644 index 417cf35..0000000 --- a/source/unres/src_MD-restraints-PM/q_measure.F +++ /dev/null @@ -1,487 +0,0 @@ - double precision function qwolynes(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - integer i,j,jl,k,l,il,kl,nl,np,ip,kp,seg1,seg2,seg3,seg4, - & secseg - integer nsep /3/ - double precision dist,qm - double precision qq,qqij,qqijCM,dij,d0ij,dijCM,d0ijCM - logical lprn /.false./ - logical flag - double precision sigm,x - sigm(x)=0.25d0*x - qq = 0.0d0 - nl=0 - if(flag) then - do il=seg1+nsep,seg2 - do jl=seg1,il-nsep - nl=nl+1 - d0ij=dsqrt((cref(1,jl)-cref(1,il))**2+ - & (cref(2,jl)-cref(2,il))**2+ - & (cref(3,jl)-cref(3,il))**2) - dij=dist(il,jl) - qqij = dexp(-0.5d0*((dij-d0ij)/(sigm(d0ij)))**2) - if (itype(il).ne.10 .or. itype(jl).ne.10) then - nl=nl+1 - d0ijCM=dsqrt( - & (cref(1,jl+nres)-cref(1,il+nres))**2+ - & (cref(2,jl+nres)-cref(2,il+nres))**2+ - & (cref(3,jl+nres)-cref(3,il+nres))**2) - dijCM=dist(il+nres,jl+nres) - qqijCM = dexp(-0.5d0*((dijCM-d0ijCM)/(sigm(d0ijCM)))**2) - endif - qq = qq+qqij+qqijCM - enddo - enddo - qq = qq/nl - else - do il=seg1,seg2 - if((seg3-il).lt.3) then - secseg=il+3 - else - secseg=seg3 - endif - do jl=secseg,seg4 - nl=nl+1 - d0ij=dsqrt((cref(1,jl)-cref(1,il))**2+ - & (cref(2,jl)-cref(2,il))**2+ - & (cref(3,jl)-cref(3,il))**2) - dij=dist(il,jl) - qqij = dexp(-0.5d0*((dij-d0ij)/(sigm(d0ij)))**2) - if (itype(il).ne.10 .or. itype(jl).ne.10) then - nl=nl+1 - d0ijCM=dsqrt( - & (cref(1,jl+nres)-cref(1,il+nres))**2+ - & (cref(2,jl+nres)-cref(2,il+nres))**2+ - & (cref(3,jl+nres)-cref(3,il+nres))**2) - dijCM=dist(il+nres,jl+nres) - qqijCM = dexp(-0.5d0*((dijCM-d0ijCM)/(sigm(d0ijCM)))**2) - endif - qq = qq+qqij+qqijCM - enddo - enddo - qq = qq/nl - endif - qwolynes=1.0d0-qq - return - end -c------------------------------------------------------------------- - subroutine qwolynes_prim(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.MD' - integer i,j,jl,k,l,il,nl,seg1,seg2,seg3,seg4, - & secseg - integer nsep /3/ - double precision dist - double precision dij,d0ij,dijCM,d0ijCM - logical lprn /.false./ - logical flag - double precision sigm,x,sim,dd0,fac,ddqij - sigm(x)=0.25d0*x - - do i=0,nres - do j=1,3 - dqwol(j,i)=0.0d0 - dxqwol(j,i)=0.0d0 - enddo - enddo - nl=0 - if(flag) then - do il=seg1+nsep,seg2 - do jl=seg1,il-nsep - nl=nl+1 - d0ij=dsqrt((cref(1,jl)-cref(1,il))**2+ - & (cref(2,jl)-cref(2,il))**2+ - & (cref(3,jl)-cref(3,il))**2) - dij=dist(il,jl) - sim = 1.0d0/sigm(d0ij) - sim = sim*sim - dd0 = dij-d0ij - fac = dd0*sim/dij*dexp(-0.5d0*dd0*dd0*sim) - do k=1,3 - ddqij = (c(k,il)-c(k,jl))*fac - dqwol(k,il)=dqwol(k,il)+ddqij - dqwol(k,jl)=dqwol(k,jl)-ddqij - enddo - - if (itype(il).ne.10 .or. itype(jl).ne.10) then - nl=nl+1 - d0ijCM=dsqrt( - & (cref(1,jl+nres)-cref(1,il+nres))**2+ - & (cref(2,jl+nres)-cref(2,il+nres))**2+ - & (cref(3,jl+nres)-cref(3,il+nres))**2) - dijCM=dist(il+nres,jl+nres) - sim = 1.0d0/sigm(d0ijCM) - sim = sim*sim - dd0=dijCM-d0ijCM - fac=dd0*sim/dijCM*dexp(-0.5d0*dd0*dd0*sim) - do k=1,3 - ddqij = (c(k,il+nres)-c(k,jl+nres))*fac - dxqwol(k,il)=dxqwol(k,il)+ddqij - dxqwol(k,jl)=dxqwol(k,jl)-ddqij - enddo - endif - enddo - enddo - else - do il=seg1,seg2 - if((seg3-il).lt.3) then - secseg=il+3 - else - secseg=seg3 - endif - do jl=secseg,seg4 - nl=nl+1 - d0ij=dsqrt((cref(1,jl)-cref(1,il))**2+ - & (cref(2,jl)-cref(2,il))**2+ - & (cref(3,jl)-cref(3,il))**2) - dij=dist(il,jl) - sim = 1.0d0/sigm(d0ij) - sim = sim*sim - dd0 = dij-d0ij - fac = dd0*sim/dij*dexp(-0.5d0*dd0*dd0*sim) - do k=1,3 - ddqij = (c(k,il)-c(k,jl))*fac - dqwol(k,il)=dqwol(k,il)+ddqij - dqwol(k,jl)=dqwol(k,jl)-ddqij - enddo - if (itype(il).ne.10 .or. itype(jl).ne.10) then - nl=nl+1 - d0ijCM=dsqrt( - & (cref(1,jl+nres)-cref(1,il+nres))**2+ - & (cref(2,jl+nres)-cref(2,il+nres))**2+ - & (cref(3,jl+nres)-cref(3,il+nres))**2) - dijCM=dist(il+nres,jl+nres) - sim = 1.0d0/sigm(d0ijCM) - sim=sim*sim - dd0 = dijCM-d0ijCM - fac = dd0*sim/dijCM*dexp(-0.5d0*dd0*dd0*sim) - do k=1,3 - ddqij = (c(k,il+nres)-c(k,jl+nres))*fac - dxqwol(k,il)=dxqwol(k,il)+ddqij - dxqwol(k,jl)=dxqwol(k,jl)-ddqij - enddo - endif - enddo - enddo - endif - do i=0,nres - do j=1,3 - dqwol(j,i)=dqwol(j,i)/nl - dxqwol(j,i)=dxqwol(j,i)/nl - enddo - enddo - return - end -c------------------------------------------------------------------- - subroutine qwol_num(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - integer seg1,seg2,seg3,seg4 - logical flag - double precision qwolan(3,0:maxres),cdummy(3,0:maxres2), - & qwolxan(3,0:maxres),q1,q2 - double precision delta /1.0d-10/ - do i=0,nres - do j=1,3 - q1=qwolynes(seg1,seg2,flag,seg3,seg4) - cdummy(j,i)=c(j,i) - c(j,i)=c(j,i)+delta - q2=qwolynes(seg1,seg2,flag,seg3,seg4) - qwolan(j,i)=(q2-q1)/delta - c(j,i)=cdummy(j,i) - enddo - enddo - do i=0,nres - do j=1,3 - q1=qwolynes(seg1,seg2,flag,seg3,seg4) - cdummy(j,i+nres)=c(j,i+nres) - c(j,i+nres)=c(j,i+nres)+delta - q2=qwolynes(seg1,seg2,flag,seg3,seg4) - qwolxan(j,i)=(q2-q1)/delta - c(j,i+nres)=cdummy(j,i+nres) - enddo - enddo -c write(iout,*) "Numerical Q carteisan gradients backbone: " -c do i=0,nct -c write(iout,'(i5,3e15.5)') i, (qwolan(j,i),j=1,3) -c enddo -c write(iout,*) "Numerical Q carteisan gradients side-chain: " -c do i=0,nct -c write(iout,'(i5,3e15.5)') i, (qwolxan(j,i),j=1,3) -c enddo - return - end -c------------------------------------------------------------------------ - subroutine EconstrQ -c MD with umbrella_sampling using Wolyne's distance measure as a constraint - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision uzap1,uzap2,hm1,hm2,hmnum - double precision ucdelan,dUcartan(3,0:MAXRES) - & ,dUxcartan(3,0:MAXRES),cdummy(3,0:MAXRES), - & duconst(3,0:MAXRES),duxconst(3,0:MAXRES) - integer kstart,kend,lstart,lend,idummy - double precision delta /1.0d-7/ - do i=0,nres - do j=1,3 - duconst(j,i)=0.0d0 - dudconst(j,i)=0.0d0 - duxconst(j,i)=0.0d0 - dudxconst(j,i)=0.0d0 - enddo - enddo - Uconst=0.0d0 - do i=1,nfrag - qfrag(i)=qwolynes(ifrag(1,i,iset),ifrag(2,i,iset),.true. - & ,idummy,idummy) - Uconst=Uconst+wfrag(i,iset)*harmonic(qfrag(i),qinfrag(i,iset)) -c Calculating the derivatives of Constraint energy with respect to Q - Ucdfrag=wfrag(i,iset)*harmonicprim(qfrag(i), - & qinfrag(i,iset)) -c hm1=harmonic(qfrag(i,iset),qinfrag(i,iset)) -c hm2=harmonic(qfrag(i,iset)+delta,qinfrag(i,iset)) -c hmnum=(hm2-hm1)/delta -c write(iout,*) "harmonicprim frag",harmonicprim(qfrag(i,iset), -c & qinfrag(i,iset)) -c write(iout,*) "harmonicnum frag", hmnum -c Calculating the derivatives of Q with respect to cartesian coordinates - call qwolynes_prim(ifrag(1,i,iset),ifrag(2,i,iset),.true. - & ,idummy,idummy) -c write(iout,*) "dqwol " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dqwol(j,ii),j=1,3) -c enddo -c write(iout,*) "dxqwol " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3) -c enddo -c Calculating numerical gradients of dU/dQi and dQi/dxi -c call qwol_num(ifrag(1,i,iset),ifrag(2,i,iset),.true. -c & ,idummy,idummy) -c The gradients of Uconst in Cs - do ii=0,nres - do j=1,3 - duconst(j,ii)=dUconst(j,ii)+ucdfrag*dqwol(j,ii) - dUxconst(j,ii)=dUxconst(j,ii)+ucdfrag*dxqwol(j,ii) - enddo - enddo - enddo - do i=1,npair - kstart=ifrag(1,ipair(1,i,iset),iset) - kend=ifrag(2,ipair(1,i,iset),iset) - lstart=ifrag(1,ipair(2,i,iset),iset) - lend=ifrag(2,ipair(2,i,iset),iset) - qpair(i)=qwolynes(kstart,kend,.false.,lstart,lend) - Uconst=Uconst+wpair(i,iset)*harmonic(qpair(i),qinpair(i,iset)) -c Calculating dU/dQ - Ucdpair=wpair(i,iset)*harmonicprim(qpair(i),qinpair(i,iset)) -c hm1=harmonic(qpair(i),qinpair(i,iset)) -c hm2=harmonic(qpair(i)+delta,qinpair(i,iset)) -c hmnum=(hm2-hm1)/delta -c write(iout,*) "harmonicprim pair ",harmonicprim(qpair(i), -c & qinpair(i,iset)) -c write(iout,*) "harmonicnum pair ", hmnum -c Calculating dQ/dXi - call qwolynes_prim(kstart,kend,.false. - & ,lstart,lend) -c write(iout,*) "dqwol " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dqwol(j,ii),j=1,3) -c enddo -c write(iout,*) "dxqwol " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3) -c enddo -c Calculating numerical gradients -c call qwol_num(kstart,kend,.false. -c & ,lstart,lend) -c The gradients of Uconst in Cs - do ii=0,nres - do j=1,3 - duconst(j,ii)=dUconst(j,ii)+ucdpair*dqwol(j,ii) - dUxconst(j,ii)=dUxconst(j,ii)+ucdpair*dxqwol(j,ii) - enddo - enddo - enddo -c write(iout,*) "Uconst inside subroutine ", Uconst -c Transforming the gradients from Cs to dCs for the backbone - do i=0,nres - do j=i+1,nres - do k=1,3 - dudconst(k,i)=dudconst(k,i)+duconst(k,j)+duxconst(k,j) - enddo - enddo - enddo -c Transforming the gradients from Cs to dCs for the side chains - do i=1,nres - do j=1,3 - dudxconst(j,i)=duxconst(j,i) - enddo - enddo -c write(iout,*) "dU/ddc backbone " -c do ii=0,nres -c write(iout,'(i5,3e15.5)') ii, (dudconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/ddX side chain " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(duxconst(j,ii),j=1,3) -c enddo -c Calculating numerical gradients of dUconst/ddc and dUconst/ddx -c call dEconstrQ_num - return - end -c----------------------------------------------------------------------- - subroutine dEconstrQ_num -c Calculating numerical dUconst/ddc and dUconst/ddx - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision uzap1,uzap2 - double precision dUcartan(3,0:MAXRES) - & ,dUxcartan(3,0:MAXRES),cdummy(3,0:MAXRES) - integer kstart,kend,lstart,lend,idummy - double precision delta /1.0d-7/ -c For the backbone - do i=0,nres-1 - do j=1,3 - dUcartan(j,i)=0.0d0 - cdummy(j,i)=dc(j,i) - dc(j,i)=dc(j,i)+delta - call chainbuild_cart - uzap2=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset),.true. - & ,idummy,idummy) - uzap2=uzap2+wfrag(ii,iset)*harmonic(qfrag(ii), - & qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap2=uzap2+wpair(ii,iset)*harmonic(qpair(ii), - & qinpair(ii,iset)) - enddo - dc(j,i)=cdummy(j,i) - call chainbuild_cart - uzap1=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset),.true. - & ,idummy,idummy) - uzap1=uzap1+wfrag(ii,iset)*harmonic(qfrag(ii), - & qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap1=uzap1+wpair(ii,iset)*harmonic(qpair(ii), - & qinpair(ii,iset)) - enddo - ducartan(j,i)=(uzap2-uzap1)/(delta) - enddo - enddo -c Calculating numerical gradients for dU/ddx - do i=0,nres-1 - duxcartan(j,i)=0.0d0 - do j=1,3 - cdummy(j,i)=dc(j,i+nres) - dc(j,i+nres)=dc(j,i+nres)+delta - call chainbuild_cart - uzap2=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset),.true. - & ,idummy,idummy) - uzap2=uzap2+wfrag(ii,iset)*harmonic(qfrag(ii), - & qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap2=uzap2+wpair(ii,iset)*harmonic(qpair(ii), - & qinpair(ii,iset)) - enddo - dc(j,i+nres)=cdummy(j,i) - call chainbuild_cart - uzap1=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset), - & ifrag(2,ii,iset),.true.,idummy,idummy) - uzap1=uzap1+wfrag(ii,iset)*harmonic(qfrag(ii), - & qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap1=uzap1+wpair(ii,iset)*harmonic(qpair(ii), - & qinpair(ii,iset)) - enddo - duxcartan(j,i)=(uzap2-uzap1)/(delta) - enddo - enddo - write(iout,*) "Numerical dUconst/ddc backbone " - do ii=0,nres - write(iout,'(i5,3e15.5)') ii,(dUcartan(j,ii),j=1,3) - enddo -c write(iout,*) "Numerical dUconst/ddx side-chain " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dUxcartan(j,ii),j=1,3) -c enddo - return - end -c--------------------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/q_measure1.F b/source/unres/src_MD-restraints-PM/q_measure1.F deleted file mode 100644 index 9c1546d..0000000 --- a/source/unres/src_MD-restraints-PM/q_measure1.F +++ /dev/null @@ -1,470 +0,0 @@ - double precision function qwolynes(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.MD' - integer i,j,jl,k,l,il,kl,nl,np,seg1,seg2,seg3,seg4,secseg - integer nsep /3/ - double precision dist,qm - double precision qq,qqij,qqijCM,dij,d0ij,dijCM,d0ijCM - logical lprn /.false./ - logical flag - qq = 0.0d0 - nl=0 - do i=0,nres - do j=1,3 - dqwol(j,i)=0.0d0 - dxqwol(j,i)=0.0d0 - enddo - enddo - if (lprn) then - write (iout,*) "seg1",seg1," seg2",seg2," seg3",seg3," seg4",seg4, - & " flag",flag - call flush(iout) - endif - if (flag) then - do il=seg1+nsep,seg2 - do jl=seg1,il-nsep - nl=nl+1 - if (itype(il).ne.10) then - ilnres=il+nres - else - ilnres=il - endif - if (itype(jl).ne.10) then - jlnres=jl+nres - else - jlnres=jl - endif - qqijCM = qcontrib(il,jl,ilnres,jlnres) - qq = qq+qqijCM - if (lprn) then - write (iout,*) "qqijCM",qqijCM - call flush(iout) - endif - enddo - enddo - if (lprn) then - write (iout,*) "nl",nl," qq",qq - call flush(iout) - endif - else - do il=seg1,seg2 - if((seg3-il).lt.3) then - secseg=il+3 - else - secseg=seg3 - endif - do jl=secseg,seg4 - nl=nl+1 - if (itype(il).ne.10) then - ilnres=il+nres - else - ilnres=il - endif - if (itype(jl).ne.10) then - jlnres=jl+nres - else - jlnres=jl - endif - qqijCM = qcontrib(il,jl,ilnres,jlnres) - qq = qq+qqijCM - if (lprn) then - write (iout,*) "qqijCM",qqijCM - call flush(iout) - endif - enddo - enddo - endif - qq = qq/nl - qwolynes=1.0d0-qq - do i=0,nres - do j=1,3 - dqwol(j,i)=dqwol(j,i)/nl - dxqwol(j,i)=dxqwol(j,i)/nl - enddo - enddo - return - end -c------------------------------------------------------------------- - subroutine qwol_num(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.MD' - integer seg1,seg2,seg3,seg4 - logical flag - double precision qwolan(3,0:maxres),cdummy(3,0:maxres2), - & qwolxan(3,0:maxres),q1,q2 - double precision delta /1.0d-7/ - write (iout,*) "seg1",seg1," seg2",seg2," seg3",seg3," seg4",seg4 - write(iout,*) "dQ/dc backbone " - do i=0,nres - write(iout,'(i5,3e15.5)') i, (dqwol(j,i),j=1,3) - enddo - write(iout,*) "dQ/dX side chain " - do i=1,nres - write(iout,'(i5,3e15.5)') i,(dxqwol(j,i),j=1,3) - enddo - do i=1,nres - do j=1,3 - cdummy(j,i)=c(j,i) - c(j,i)=c(j,i)-delta - q1=qwolynes(seg1,seg2,flag,seg3,seg4) - c(j,i)=cdummy(j,i)+delta - q2=qwolynes(seg1,seg2,flag,seg3,seg4) - qwolan(j,i)=0.5d0*(q2-q1)/delta - c(j,i)=cdummy(j,i) -c write (iout,*) "i",i," j",j," q1",q1," a2",q2 - enddo - enddo - do i=1,nres - do j=1,3 - cdummy(j,i+nres)=c(j,i+nres) - c(j,i+nres)=c(j,i+nres)-delta - q1=qwolynes(seg1,seg2,flag,seg3,seg4) - c(j,i+nres)=cdummy(j,i+nres)+delta - q2=qwolynes(seg1,seg2,flag,seg3,seg4) - qwolxan(j,i)=0.5d0*(q2-q1)/delta - c(j,i+nres)=cdummy(j,i+nres) - enddo - enddo - write(iout,*) "Numerical Q cartesian gradients backbone: " - do i=0,nres - write(iout,'(i5,3e15.5)') i, (qwolan(j,i),j=1,3) - enddo - write(iout,*) "Numerical Q cartesian gradients side-chain: " - do i=0,nres - write(iout,'(i5,3e15.5)') i, (qwolxan(j,i),j=1,3) - enddo - return - end -c------------------------------------------------------------------------ - subroutine EconstrQ -c MD with umbrella_sampling using Wolyne's distance measure as a constraint - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision uzap1,uzap2,hm1,hm2,hmnum - double precision ucdelan,dUcartan(3,0:MAXRES) - & ,dUxcartan(3,0:MAXRES),cdummy(3,0:MAXRES), - & duconst(3,0:MAXRES),duxconst(3,0:MAXRES) - integer kstart,kend,lstart,lend,idummy - double precision delta /1.0d-7/ - do i=0,nres - do j=1,3 - duconst(j,i)=0.0d0 - dudconst(j,i)=0.0d0 - duxconst(j,i)=0.0d0 - dudxconst(j,i)=0.0d0 - enddo - enddo - Uconst=0.0d0 - do i=1,nfrag - qfrag(i)=qwolynes(ifrag(1,i,iset),ifrag(2,i,iset),.true. - & ,idummy,idummy) - Uconst=Uconst+wfrag(i,iset)*harmonic(qfrag(i),qinfrag(i,iset)) -c Calculating the derivatives of Constraint energy with respect to Q - Ucdfrag=wfrag(i,iset)*harmonicprim(qfrag(i),qinfrag(i,iset)) -c Calculating the derivatives of Q with respect to cartesian coordinates - do ii=0,nres - do j=1,3 - duconst(j,ii)=dUconst(j,ii)+ucdfrag*dqwol(j,ii) - dUxconst(j,ii)=dUxconst(j,ii)+ucdfrag*dxqwol(j,ii) - enddo - enddo -c write (iout,*) "Calling qwol_num" -c call qwol_num(ifrag(1,i),ifrag(2,i),.true.,idummy,idummy) - enddo - do i=1,npair - kstart=ifrag(1,ipair(1,i,iset),iset) - kend=ifrag(2,ipair(1,i,iset),iset) - lstart=ifrag(1,ipair(2,i,iset),iset) - lend=ifrag(2,ipair(2,i,iset),iset) - qpair(i)=qwolynes(kstart,kend,.false.,lstart,lend) - Uconst=Uconst+wpair(i,iset)*harmonic(qpair(i),qinpair(i,iset)) -c Calculating dU/dQ - Ucdpair=wpair(i,iset)*harmonicprim(qpair(i),qinpair(i,iset)) -c Calculating dQ/dXi - do ii=0,nres - do j=1,3 - duconst(j,ii)=dUconst(j,ii)+ucdpair*dqwol(j,ii) - dUxconst(j,ii)=dUxconst(j,ii)+ucdpair*dxqwol(j,ii) - enddo - enddo - enddo -c write(iout,*) "Uconst inside subroutine ", Uconst -c Transforming the gradients from Cs to dCs for the backbone - do i=0,nres - do j=i+1,nres - do k=1,3 - dudconst(k,i)=dudconst(k,i)+duconst(k,j)+duxconst(k,j) - enddo - enddo - enddo -c Transforming the gradients from Cs to dCs for the side chains - do i=1,nres - do j=1,3 - dudxconst(j,i)=duxconst(j,i) - enddo - enddo -c write(iout,*) "dU/dc backbone " -c do ii=0,nres -c write(iout,'(i5,3e15.5)') ii, (duconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/dX side chain " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(duxconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/ddc backbone " -c do ii=0,nres -c write(iout,'(i5,3e15.5)') ii, (dudconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/ddX side chain " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dudxconst(j,ii),j=1,3) -c enddo -c Calculating numerical gradients of dUconst/ddc and dUconst/ddx -c call dEconstrQ_num - return - end -c----------------------------------------------------------------------- - subroutine dEconstrQ_num -c Calculating numerical dUconst/ddc and dUconst/ddx - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision uzap1,uzap2 - double precision dUcartan(3,0:MAXRES) - & ,dUxcartan(3,0:MAXRES),cdummy(3,0:MAXRES) - integer kstart,kend,lstart,lend,idummy - double precision delta /1.0d-7/ -c For the backbone - do i=0,nres-1 - do j=1,3 - dUcartan(j,i)=0.0d0 - cdummy(j,i)=dc(j,i) - dc(j,i)=dc(j,i)+delta - call chainbuild_cart - uzap2=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap2=uzap2+wfrag(ii,iset)*harmonic(qfrag(ii), - & qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap2=uzap2+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - dc(j,i)=cdummy(j,i) - call chainbuild_cart - uzap1=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap1=uzap1+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap1=uzap1+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - ducartan(j,i)=(uzap2-uzap1)/(delta) - enddo - enddo -c Calculating numerical gradients for dU/ddx - do i=0,nres-1 - do j=1,3 - duxcartan(j,i)=0.0d0 - enddo - do j=1,3 - cdummy(j,i)=dc(j,i+nres) - dc(j,i+nres)=dc(j,i+nres)+delta - call chainbuild_cart - uzap2=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap2=uzap2+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap2=uzap2+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - dc(j,i+nres)=cdummy(j,i) - call chainbuild_cart - uzap1=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap1=uzap1+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap1=uzap1+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - duxcartan(j,i)=(uzap2-uzap1)/(delta) - enddo - enddo - write(iout,*) "Numerical dUconst/ddc backbone " - do ii=0,nres - write(iout,'(i5,3e15.5)') ii,(dUcartan(j,ii),j=1,3) - enddo - write(iout,*) "Numerical dUconst/ddx side-chain " - do ii=1,nres - write(iout,'(i5,3e15.5)') ii,(dUxcartan(j,ii),j=1,3) - enddo - return - end -c--------------------------------------------------------------------------- - double precision function qcontrib(il,jl,il1,jl1) - implicit none - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.MD' - integer i,j,k,il,jl,il1,jl1,nd - double precision dist - external dist - double precision dij1,dij2,dij3,dij4,d0ij1,d0ij2,d0ij3,d0ij4,fac, - & fac1,ddave,ssij,ddqij - logical lprn /.false./ - d0ij1=dsqrt((cref(1,jl)-cref(1,il))**2+ - & (cref(2,jl)-cref(2,il))**2+ - & (cref(3,jl)-cref(3,il))**2) - dij1=dist(il,jl) - ddave=(dij1-d0ij1)**2 - nd=1 - if (jl1.ne.jl) then - d0ij2=dsqrt((cref(1,jl1)-cref(1,il))**2+ - & (cref(2,jl1)-cref(2,il))**2+ - & (cref(3,jl1)-cref(3,il))**2) - dij2=dist(il,jl1) - ddave=ddave+(dij2-d0ij2)**2 - nd=nd+1 - endif - if (il1.ne.il) then - d0ij3=dsqrt((cref(1,jl)-cref(1,il1))**2+ - & (cref(2,jl)-cref(2,il1))**2+ - & (cref(3,jl)-cref(3,il1))**2) - dij3=dist(il1,jl) - ddave=ddave+(dij3-d0ij3)**2 - nd=nd+1 - endif - if (il1.ne.il .and. jl1.ne.jl) then - d0ij4=dsqrt((cref(1,jl1)-cref(1,il1))**2+ - & (cref(2,jl1)-cref(2,il1))**2+ - & (cref(3,jl1)-cref(3,il1))**2) - dij4=dist(il1,jl1) - ddave=ddave+(dij4-d0ij4)**2 - nd=nd+1 - endif - ddave=ddave/nd - if (lprn) then - write (iout,*) "il",il," jl",jl, - & " itype",itype(il),itype(jl)," nd",nd - write (iout,*)"d0ij",d0ij1,d0ij2,d0ij3,d0ij4, - & " dij",dij1,dij2,dij3,dij4," ddave",ddave - call flush(iout) - endif -c ssij = (0.25d0*d0ij1)**2 - if (il.ne.il1 .and. jl.ne.jl1) then - ssij = 16.0d0/(d0ij1*d0ij4) - else - ssij = 16.0d0/(d0ij1*d0ij1) - endif - qcontrib = dexp(-0.5d0*ddave*ssij) -c Compute gradient - fac1 = qcontrib*ssij/nd - fac = fac1*(dij1-d0ij1)/dij1 - do k=1,3 - ddqij = (c(k,il)-c(k,jl))*fac - dqwol(k,il)=dqwol(k,il)+ddqij - dqwol(k,jl)=dqwol(k,jl)-ddqij - enddo - if (jl1.ne.jl) then - fac = fac1*(dij2-d0ij2)/dij2 - do k=1,3 - ddqij = (c(k,il)-c(k,jl1))*fac - dqwol(k,il)=dqwol(k,il)+ddqij - dxqwol(k,jl)=dxqwol(k,jl)-ddqij - enddo - endif - if (il1.ne.il) then - fac = fac1*(dij3-d0ij3)/dij3 - do k=1,3 - ddqij = (c(k,il1)-c(k,jl))*fac - dxqwol(k,il)=dxqwol(k,il)+ddqij - dqwol(k,jl)=dqwol(k,jl)-ddqij - enddo - endif - if (il1.ne.il .and. jl1.ne.jl) then - fac = fac1*(dij4-d0ij4)/dij4 - do k=1,3 - ddqij = (c(k,il1)-c(k,jl1))*fac - dxqwol(k,il)=dxqwol(k,il)+ddqij - dxqwol(k,jl)=dxqwol(k,jl)-ddqij - enddo - endif - return - end diff --git a/source/unres/src_MD-restraints-PM/q_measure3.F b/source/unres/src_MD-restraints-PM/q_measure3.F deleted file mode 100644 index f0a030e..0000000 --- a/source/unres/src_MD-restraints-PM/q_measure3.F +++ /dev/null @@ -1,529 +0,0 @@ - double precision function qwolynes(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.MD' - integer i,j,jl,k,l,il,kl,nl,np,seg1,seg2,seg3,seg4,secseg - integer nsep /3/ - double precision dist,qm - double precision qq,qqij,qqijCM,dij,d0ij,dijCM,d0ijCM - logical lprn /.false./ - logical flag - qq = 0.0d0 - nl=0 - do i=0,nres - do j=1,3 - dqwol(j,i)=0.0d0 - dxqwol(j,i)=0.0d0 - enddo - enddo - if (lprn) then - write (iout,*) "seg1",seg1," seg2",seg2," seg3",seg3," seg4",seg4, - & " flag",flag - call flush(iout) - endif - if (flag) then - do il=seg1+nsep,seg2 - do jl=seg1,il-nsep - nl=nl+1 - if (itype(il).ne.10) then - ilnres=il+nres - else - ilnres=il - endif - if (itype(jl).ne.10) then - jlnres=jl+nres - else - jlnres=jl - endif - qqijCM = qcontrib(il,jl,ilnres,jlnres) - qq = qq+qqijCM - if (lprn) then - write (iout,*) "qqijCM",qqijCM - call flush(iout) - endif - enddo - enddo - if (lprn) then - write (iout,*) "nl",nl," qq",qq - call flush(iout) - endif - else - do il=seg1,seg2 - if((seg3-il).lt.3) then - secseg=il+3 - else - secseg=seg3 - endif - do jl=secseg,seg4 - nl=nl+1 - if (itype(il).ne.10) then - ilnres=il+nres - else - ilnres=il - endif - if (itype(jl).ne.10) then - jlnres=jl+nres - else - jlnres=jl - endif - qqijCM = qcontrib(il,jl,ilnres,jlnres) - qq = qq+qqijCM - if (lprn) then - write (iout,*) "qqijCM",qqijCM - call flush(iout) - endif - enddo - enddo - endif - qq = qq/nl - qwolynes=1.0d0-qq - do i=0,nres - do j=1,3 - dqwol(j,i)=dqwol(j,i)/nl - dxqwol(j,i)=dxqwol(j,i)/nl - enddo - enddo - return - end -c------------------------------------------------------------------- - subroutine qwol_num(seg1,seg2,flag,seg3,seg4) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.MD' - integer seg1,seg2,seg3,seg4 - logical flag - double precision qwolan(3,0:maxres),cdummy(3,0:maxres2), - & qwolxan(3,0:maxres),q1,q2 - double precision delta /1.0d-7/ - write (iout,*) "seg1",seg1," seg2",seg2," seg3",seg3," seg4",seg4 - write(iout,*) "dQ/dc backbone " - do i=0,nres - write(iout,'(i5,3e15.5)') i, (dqwol(j,i),j=1,3) - enddo - write(iout,*) "dQ/dX side chain " - do i=1,nres - write(iout,'(i5,3e15.5)') i,(dxqwol(j,i),j=1,3) - enddo - do i=1,nres - do j=1,3 - cdummy(j,i)=c(j,i) - c(j,i)=c(j,i)-delta - q1=qwolynes(seg1,seg2,flag,seg3,seg4) - c(j,i)=cdummy(j,i)+delta - q2=qwolynes(seg1,seg2,flag,seg3,seg4) - qwolan(j,i)=0.5d0*(q2-q1)/delta - c(j,i)=cdummy(j,i) -c write (iout,*) "i",i," j",j," q1",q1," a2",q2 - enddo - enddo - do i=1,nres - do j=1,3 - cdummy(j,i+nres)=c(j,i+nres) - c(j,i+nres)=c(j,i+nres)-delta - q1=qwolynes(seg1,seg2,flag,seg3,seg4) - c(j,i+nres)=cdummy(j,i+nres)+delta - q2=qwolynes(seg1,seg2,flag,seg3,seg4) - qwolxan(j,i)=0.5d0*(q2-q1)/delta - c(j,i+nres)=cdummy(j,i+nres) - enddo - enddo - write(iout,*) "Numerical Q cartesian gradients backbone: " - do i=0,nres - write(iout,'(i5,3e15.5)') i, (qwolan(j,i),j=1,3) - enddo - write(iout,*) "Numerical Q cartesian gradients side-chain: " - do i=0,nres - write(iout,'(i5,3e15.5)') i, (qwolxan(j,i),j=1,3) - enddo - return - end -c------------------------------------------------------------------------ - subroutine EconstrQ -c MD with umbrella_sampling using Wolyne's distance measure as a constraint - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision uzap1,uzap2,hm1,hm2,hmnum - double precision ucdelan,dUcartan(3,0:MAXRES) - & ,dUxcartan(3,0:MAXRES),cdummy(3,0:MAXRES), - & duconst(3,0:MAXRES),duxconst(3,0:MAXRES) - integer kstart,kend,lstart,lend,idummy - double precision delta /1.0d-7/ - do i=0,nres - do j=1,3 - duconst(j,i)=0.0d0 - dudconst(j,i)=0.0d0 - duxconst(j,i)=0.0d0 - dudxconst(j,i)=0.0d0 - enddo - enddo - Uconst=0.0d0 - do i=1,nfrag - qfrag(i)=qwolynes(ifrag(1,i,iset),ifrag(2,i,iset),.true. - & ,idummy,idummy) - Uconst=Uconst+wfrag(i,iset)*harmonic(qfrag(i),qinfrag(i,iset)) -c Calculating the derivatives of Constraint energy with respect to Q - Ucdfrag=wfrag(i,iset)*harmonicprim(qfrag(i),qinfrag(i,iset)) -c Calculating the derivatives of Q with respect to cartesian coordinates - do ii=0,nres - do j=1,3 - duconst(j,ii)=dUconst(j,ii)+ucdfrag*dqwol(j,ii) - dUxconst(j,ii)=dUxconst(j,ii)+ucdfrag*dxqwol(j,ii) - enddo - enddo -c write (iout,*) "Calling qwol_num" -c call qwol_num(ifrag(1,i,iset),ifrag(2,i,iset),.true.,idummy,idummy) - enddo -c stop - do i=1,npair - kstart=ifrag(1,ipair(1,i,iset),iset) - kend=ifrag(2,ipair(1,i,iset),iset) - lstart=ifrag(1,ipair(2,i,iset),iset) - lend=ifrag(2,ipair(2,i,iset),iset) - qpair(i)=qwolynes(kstart,kend,.false.,lstart,lend) - Uconst=Uconst+wpair(i,iset)*harmonic(qpair(i),qinpair(i,iset)) -c Calculating dU/dQ - Ucdpair=wpair(i,iset)*harmonicprim(qpair(i),qinpair(i,iset)) -c Calculating dQ/dXi - do ii=0,nres - do j=1,3 - duconst(j,ii)=dUconst(j,ii)+ucdpair*dqwol(j,ii) - dUxconst(j,ii)=dUxconst(j,ii)+ucdpair*dxqwol(j,ii) - enddo - enddo - enddo -c write(iout,*) "Uconst inside subroutine ", Uconst -c Transforming the gradients from Cs to dCs for the backbone - do i=0,nres - do j=i+1,nres - do k=1,3 - dudconst(k,i)=dudconst(k,i)+duconst(k,j)+duxconst(k,j) - enddo - enddo - enddo -c Transforming the gradients from Cs to dCs for the side chains - do i=1,nres - do j=1,3 - dudxconst(j,i)=duxconst(j,i) - enddo - enddo -c write(iout,*) "dU/dc backbone " -c do ii=0,nres -c write(iout,'(i5,3e15.5)') ii, (duconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/dX side chain " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(duxconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/ddc backbone " -c do ii=0,nres -c write(iout,'(i5,3e15.5)') ii, (dudconst(j,ii),j=1,3) -c enddo -c write(iout,*) "dU/ddX side chain " -c do ii=1,nres -c write(iout,'(i5,3e15.5)') ii,(dudxconst(j,ii),j=1,3) -c enddo -c Calculating numerical gradients of dUconst/ddc and dUconst/ddx -c call dEconstrQ_num - return - end -c----------------------------------------------------------------------- - subroutine dEconstrQ_num -c Calculating numerical dUconst/ddc and dUconst/ddx - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision uzap1,uzap2 - double precision dUcartan(3,0:MAXRES) - & ,dUxcartan(3,0:MAXRES),cdummy(3,0:MAXRES) - integer kstart,kend,lstart,lend,idummy - double precision delta /1.0d-7/ -c For the backbone - do i=0,nres-1 - do j=1,3 - dUcartan(j,i)=0.0d0 - cdummy(j,i)=dc(j,i) - dc(j,i)=dc(j,i)+delta - call chainbuild_cart - uzap2=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap2=uzap2+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap2=uzap2+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - dc(j,i)=cdummy(j,i) - call chainbuild_cart - uzap1=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap1=uzap1+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap1=uzap1+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - ducartan(j,i)=(uzap2-uzap1)/(delta) - enddo - enddo -c Calculating numerical gradients for dU/ddx - do i=0,nres-1 - do j=1,3 - duxcartan(j,i)=0.0d0 - enddo - do j=1,3 - cdummy(j,i)=dc(j,i+nres) - dc(j,i+nres)=dc(j,i+nres)+delta - call chainbuild_cart - uzap2=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap2=uzap2+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap2=uzap2+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - dc(j,i+nres)=cdummy(j,i) - call chainbuild_cart - uzap1=0.0d0 - do ii=1,nfrag - qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset), - & .true.,idummy,idummy) - uzap1=uzap1+wfrag(ii,iset)* - & harmonic(qfrag(ii),qinfrag(ii,iset)) - enddo - do ii=1,npair - kstart=ifrag(1,ipair(1,ii,iset),iset) - kend=ifrag(2,ipair(1,ii,iset),iset) - lstart=ifrag(1,ipair(2,ii,iset),iset) - lend=ifrag(2,ipair(2,ii,iset),iset) - qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend) - uzap1=uzap1+wpair(ii,iset)* - & harmonic(qpair(ii),qinpair(ii,iset)) - enddo - duxcartan(j,i)=(uzap2-uzap1)/(delta) - enddo - enddo - write(iout,*) "Numerical dUconst/ddc backbone " - do ii=0,nres - write(iout,'(i5,3e15.5)') ii,(dUcartan(j,ii),j=1,3) - enddo - write(iout,*) "Numerical dUconst/ddx side-chain " - do ii=1,nres - write(iout,'(i5,3e15.5)') ii,(dUxcartan(j,ii),j=1,3) - enddo - return - end -c--------------------------------------------------------------------------- - double precision function qcontrib(il,jl,il1,jl1) - implicit none - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.LOCAL' - integer i,j,k,il,jl,il1,jl1,nd,itl,jtl - double precision dist - external dist - double precision dij,dij1,d0ij,d0ij1,om1,om2,om12,om10,om20,om120 - & ,fac,fac1,ddave,ssij,ddqij,d0ii1,d0jj1,rij,eom1,eom2,eom12 - double precision u(3),v(3),er(3),er0(3),dcosom1(3),dcosom2(3), - & aux1,aux2 - double precision scalar - external scalar - logical lprn /.false./ - if (lprn) write (iout,*) "il",il," jl",jl," il1",il1," jl1",jl1 - d0ij=dsqrt((cref(1,jl)-cref(1,il))**2+ - & (cref(2,jl)-cref(2,il))**2+ - & (cref(3,jl)-cref(3,il))**2) - dij=dist(il,jl) - dij1=dist(il1,jl1) - do i=1,3 - er(i)=(c(i,jl1)-c(i,il1))/dij1 - enddo - do i=1,3 - er0(i)=cref(i,jl1)-cref(i,il1) - enddo - d0ij1=dsqrt(scalar(er0,er0)) - do i=1,3 - er0(i)=er0(i)/d0ij1 - enddo - if (il.ne.il1 .or. jl.ne.jl1) then - ddave=0.5d0*((dij-d0ij)**2+(dij1-d0ij1)**2) - nd=2 - else - ddave=(dij-d0ij)**2 - nd=1 - endif - if (il.ne.il1) then - do i=1,3 - u(i)=cref(i,il1)-cref(i,il) - enddo - d0ii1=dsqrt(scalar(u,u)) - do i=1,3 - u(i)=u(i)/d0ii1 - enddo - if (lprn) then - write (iout,*) "u",(u(i),i=1,3) - write (iout,*) "er0",(er0(i),i=1,3) - om10=scalar(er0,u) - om1=scalar(er,dc_norm(1,il1)) - write (iout,*) "om10",om10," om1",om1 - endif - else - om1=0.0d0 - om10=0.0d0 - endif - if (jl.ne.jl1) then - do i=1,3 - v(i)=cref(i,jl1)-cref(i,jl) - enddo - d0jj1=dsqrt(scalar(v,v)) - do i=1,3 - v(i)=v(i)/d0jj1 - enddo - if (lprn) then - write (iout,*) "v",(v(i),i=1,3) - write (iout,*) "er0",(er0(i),i=1,3) - om20=scalar(er,v) - om2=scalar(er,dc_norm(1,jl1)) - write (iout,*) "om20",om20," om2",om2 - endif - else - om2=0.0d0 - om20=0.0d0 - endif - if (il.ne.il1 .and. jl.ne.jl1) then - om120=scalar(u,v) - om12=scalar(dc_norm(1,il1),dc_norm(1,jl1)) - else - om12=0.0d0 - om120=0.0d0 - endif - if (lprn) then - write (iout,*) "il",il," jl",jl,itype(il),itype(jl) - write (iout,*)"d0ij",d0ij," om10",om10," om20",om20, - & " om120",om120, - & " dij",dij," om1",om1," om2",om2," om12",om12 - call flush(iout) - endif - ssij = 16.0d0/(d0ij*d0ij) - qcontrib = dexp(-0.5d0*(ddave*ssij+((om1-om10)**2 - & +(om2-om20)**2+(om12-om120)**2))) - if (lprn) write (iout,*) "ssij",ssij," qcontrib",qcontrib -c qcontrib = dexp(-0.5d0*(ddave*ssij)+(om1-om10)**2+(om2-om20)**2) -c qcontrib = dexp(-0.5d0*(ddave*ssij)) -c Compute gradient - radial component - fac1 = qcontrib*ssij/nd - fac = fac1*(dij-d0ij)/dij - do k=1,3 - ddqij = (c(k,il)-c(k,jl))*fac - dqwol(k,il)=dqwol(k,il)+ddqij - dqwol(k,jl)=dqwol(k,jl)-ddqij - enddo - if (il1.ne.il .or. jl1.ne.jl) then - fac = fac1*(dij1-d0ij1)/dij1 - do k=1,3 - ddqij = (c(k,il1)-c(k,jl1))*fac - if (il1.ne.il) then - dxqwol(k,il)=dxqwol(k,il)+ddqij - else - dqwol(k,il)=dqwol(k,il)+ddqij - endif - if (jl1.ne.jl) then - dxqwol(k,jl)=dxqwol(k,jl)-ddqij - else - dqwol(k,jl)=dqwol(k,jl)-ddqij - endif - enddo - endif -c return -c Orientational contributions - rij=1.0d0/dij1 - eom1=qcontrib*(om1-om10) - eom2=qcontrib*(om2-om20) - eom12=qcontrib*(om12-om120) - do k=1,3 - dcosom1(k)=rij*(dc_norm(k,il1)-om1*er(k)) - dcosom2(k)=rij*(dc_norm(k,jl1)-om2*er(k)) - enddo - do k=1,3 - ddqij=eom1*dcosom1(k)+eom2*dcosom2(k) - aux1=(eom12*(dc_norm(k,jl1)-om12*dc_norm(k,il1)) - & +eom1*(er(k)-om1*dc_norm(k,il1)))*vbld_inv(il1) - aux2=(eom12*(dc_norm(k,il1)-om12*dc_norm(k,jl1)) - & +eom2*(er(k)-om2*dc_norm(k,jl1)))*vbld_inv(jl1) - dqwol(k,il)=dqwol(k,il)-ddqij-aux1 - dqwol(k,jl)=dqwol(k,jl)+ddqij-aux2 - dxqwol(k,il)=dxqwol(k,il)-ddqij+aux1 -c & +(eom12*(dc_norm(k,jl1)-om12*dc_norm(k,il1)) -c & +eom1*(er(k)-om1*dc_norm(k,il1)))*vbld_inv(il1) - dxqwol(k,jl)=dxqwol(k,jl)+ddqij+aux2 -c & +(eom12*(dc_norm(k,il1)-om12*dc_norm(k,jl1)) -c & +eom2*(er(k)-om2*dc_norm(k,jl1)))*vbld_inv(jl1) - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/randgens.f b/source/unres/src_MD-restraints-PM/randgens.f deleted file mode 100644 index 0daeb35..0000000 --- a/source/unres/src_MD-restraints-PM/randgens.f +++ /dev/null @@ -1,99 +0,0 @@ -C $Date: 1994/10/04 16:19:52 $ -C $Revision: 2.1 $ -C -C -C See help for RANDOMV on the PSFSHARE disk to understand these -C subroutines. This is the VS Fortran version of this code. -C -C - SUBROUTINE VRND(VEC,N) - INTEGER A(250) - COMMON /VRANDD/ A, I, I147 - INTEGER LOOP,I,I147,VEC(N) - DO 23000 LOOP=1,N - I=I+1 - IF(.NOT.(I.GE.251))GOTO 23002 - I=1 -23002 CONTINUE - I147=I147+1 - IF(.NOT.(I147.GE.251))GOTO 23004 - I147=1 -23004 CONTINUE - A(I)=IEOR(A(I147),A(I)) - VEC(LOOP)=A(I) -23000 CONTINUE - RETURN - END -C -C - DOUBLE PRECISION FUNCTION RNDV(IDUM) - DOUBLE PRECISION RM1,RM2,R(99) - INTEGER IA1,IC1,M1, IA2,IC2,M2, IA3,IC3,M3, IDUM - SAVE - DATA IA1,IC1,M1/1279,351762,1664557/ - DATA IA2,IC2,M2/2011,221592,1048583/ - DATA IA3,IC3,M3/15551,6150,29101/ - IF(.NOT.(IDUM.LT.0))GOTO 23006 - IX1 = MOD(-IDUM,M1) - IX1 = MOD(IA1*IX1+IC1,M1) - IX2 = MOD(IX1,M2) - IX1 = MOD(IA1*IX1+IC1,M1) - IX3 = MOD(IX1,M3) - RM1 = 1./DBLE(M1) - RM2 = 1./DBLE(M2) - DO 23008 J = 1,99 - IX1 = MOD(IA1*IX1+IC1,M1) - IX2 = MOD(IA2*IX2+IC2,M2) - R(J) = (DBLE(IX1)+DBLE(IX2)*RM2)*RM1 -23008 CONTINUE -23006 CONTINUE - IX1 = MOD(IA1*IX1+IC1,M1) - IX2 = MOD(IA2*IX2+IC2,M2) - IX3 = MOD(IA3*IX3+IC3,M3) - J = 1+(99*IX3)/M3 - RNDV = R(J) - R(J) = (DBLE(IX1)+DBLE(IX2)*RM2)*RM1 - IDUM = IX1 - RETURN - END -C -C - SUBROUTINE VRNDST(SEED) - INTEGER A(250),LOOP,IDUM,SEED - DOUBLE PRECISION RNDV - COMMON /VRANDD/ A, I, I147 - I=0 - I147=103 - IDUM=SEED - DO 23010 LOOP=1,250 - A(LOOP)=INT(RNDV(IDUM)*2147483647) -23010 CONTINUE - RETURN - END -C -C - SUBROUTINE VRNDIN(IODEV) - INTEGER IODEV, A(250) - COMMON/VRANDD/ A, I, I147 - READ(IODEV) A, I, I147 - RETURN - END -C -C - SUBROUTINE VRNDOU(IODEV) -C This corresponds to VRNDOUT in the APFTN64 version - INTEGER IODEV, A(250) - COMMON/VRANDD/ A, I, I147 - WRITE(IODEV) A, I, I147 - RETURN - END - FUNCTION RNUNF(N) - INTEGER IRAN1(2000) - DATA FCTOR /2147483647.0D0/ -C We get only one random number, here! DR 9/1/92 - CALL VRND(IRAN1,1) - RNUNF= DBLE( IRAN1(1) ) / FCTOR -C****************************** -C write(6,*) 'rnunf in rnunf = ',rnunf - RETURN - END diff --git a/source/unres/src_MD-restraints-PM/rattle.F b/source/unres/src_MD-restraints-PM/rattle.F deleted file mode 100644 index a2e5034..0000000 --- a/source/unres/src_MD-restraints-PM/rattle.F +++ /dev/null @@ -1,706 +0,0 @@ - subroutine rattle1 -c RATTLE algorithm for velocity Verlet - step 1, UNRES -c AL 9/24/04 - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision gginv(maxres2,maxres2), - & gdc(3,MAXRES2,MAXRES2),dC_uncor(3,MAXRES2), - & Cmat(MAXRES2,MAXRES2),x(MAXRES2),xcorr(3,MAXRES2) - common /przechowalnia/ GGinv,gdc,Cmat,nbond - integer max_rattle /5/ - logical lprn /.false./, lprn1 /.false./,not_done - double precision tol_rattle /1.0d-5/ - if (lprn) write (iout,*) "RATTLE1" - nbond=nct-nnt - do i=nnt,nct - if (itype(i).ne.10) nbond=nbond+1 - enddo -c Make a folded form of the Ginv-matrix - ind=0 - ii=0 - do i=nnt,nct-1 - ii=ii+1 - do j=1,3 - ind=ind+1 - ind1=0 - jj=0 - do k=nnt,nct-1 - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=Ginv(ind,ind1) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=Ginv(ind,ind1) - enddo - endif - enddo - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ii=ii+1 - do j=1,3 - ind=ind+1 - ind1=0 - jj=0 - do k=nnt,nct-1 - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=Ginv(ind,ind1) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=Ginv(ind,ind1) - enddo - endif - enddo - enddo - endif - enddo - if (lprn1) then - write (iout,*) "Matrix GGinv" - call MATOUT(nbond,nbond,MAXRES2,MAXRES2,GGinv) - endif - not_done=.true. - iter=0 - do while (not_done) - iter=iter+1 - if (iter.gt.max_rattle) then - write (iout,*) "Error - too many iterations in RATTLE." - stop - endif -c Calculate the matrix C = GG**(-1) dC_old o dC - ind1=0 - do i=nnt,nct-1 - ind1=ind1+1 - do j=1,3 - dC_uncor(j,ind1)=dC(j,i) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind1=ind1+1 - do j=1,3 - dC_uncor(j,ind1)=dC(j,i+nres) - enddo - endif - enddo - do i=1,nbond - ind=0 - do k=nnt,nct-1 - ind=ind+1 - do j=1,3 - gdc(j,i,ind)=GGinv(i,ind)*dC_old(j,k) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - ind=ind+1 - do j=1,3 - gdc(j,i,ind)=GGinv(i,ind)*dC_old(j,k+nres) - enddo - endif - enddo - enddo -c Calculate deviations from standard virtual-bond lengths - ind=0 - do i=nnt,nct-1 - ind=ind+1 - x(ind)=vbld(i+1)**2-vbl**2 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - x(ind)=vbld(i+nres)**2-vbldsc0(1,itype(i))**2 - endif - enddo - if (lprn) then - write (iout,*) "Coordinates and violations" - do i=1,nbond - write(iout,'(i5,3f10.5,5x,e15.5)') - & i,(dC_uncor(j,i),j=1,3),x(i) - enddo - write (iout,*) "Velocities and violations" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i,ind,(d_t_new(j,i),j=1,3),scalar(d_t_new(1,i),dC_old(1,i)) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i+nres,ind,(d_t_new(j,i+nres),j=1,3), - & scalar(d_t_new(1,i+nres),dC_old(1,i+nres)) - endif - enddo -c write (iout,*) "gdc" -c do i=1,nbond -c write (iout,*) "i",i -c do j=1,nbond -c write (iout,'(i5,3f10.5)') j,(gdc(k,j,i),k=1,3) -c enddo -c enddo - endif - xmax=dabs(x(1)) - do i=2,nbond - if (dabs(x(i)).gt.xmax) then - xmax=dabs(x(i)) - endif - enddo - if (xmax.lt.tol_rattle) then - not_done=.false. - goto 100 - endif -c Calculate the matrix of the system of equations - do i=1,nbond - do j=1,nbond - Cmat(i,j)=0.0d0 - do k=1,3 - Cmat(i,j)=Cmat(i,j)+dC_uncor(k,i)*gdc(k,i,j) - enddo - enddo - enddo - if (lprn1) then - write (iout,*) "Matrix Cmat" - call MATOUT(nbond,nbond,MAXRES2,MAXRES2,Cmat) - endif - call gauss(Cmat,X,MAXRES2,nbond,1,*10) -c Add constraint term to positions - ind=0 - do i=nnt,nct-1 - ind=ind+1 - do j=1,3 - xx=0.0d0 - do ii=1,nbond - xx = xx+x(ii)*gdc(j,ind,ii) - enddo - xx=0.5d0*xx - dC(j,i)=dC(j,i)-xx - d_t_new(j,i)=d_t_new(j,i)-xx/d_time - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - do j=1,3 - xx=0.0d0 - do ii=1,nbond - xx = xx+x(ii)*gdc(j,ind,ii) - enddo - xx=0.5d0*xx - dC(j,i+nres)=dC(j,i+nres)-xx - d_t_new(j,i+nres)=d_t_new(j,i+nres)-xx/d_time - enddo - endif - enddo -c Rebuild the chain using the new coordinates - call chainbuild_cart - if (lprn) then - write (iout,*) "New coordinates, Lagrange multipliers,", - & " and differences between actual and standard bond lengths" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - xx=vbld(i+1)**2-vbl**2 - write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') - & i,(dC(j,i),j=1,3),x(ind),xx - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - xx=vbld(i+nres)**2-vbldsc0(1,itype(i))**2 - write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') - & i,(dC(j,i+nres),j=1,3),x(ind),xx - endif - enddo - write (iout,*) "Velocities and violations" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i,ind,(d_t_new(j,i),j=1,3),scalar(d_t_new(1,i),dC_old(1,i)) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i+nres,ind,(d_t_new(j,i+nres),j=1,3), - & scalar(d_t_new(1,i+nres),dC_old(1,i+nres)) - endif - enddo - endif - enddo - 100 continue - return - 10 write (iout,*) "Error - singularity in solving the system", - & " of equations for Lagrange multipliers." - stop - end -c------------------------------------------------------------------------------ - subroutine rattle2 -c RATTLE algorithm for velocity Verlet - step 2, UNRES -c AL 9/24/04 - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision gginv(maxres2,maxres2), - & gdc(3,MAXRES2,MAXRES2),dC_uncor(3,MAXRES2), - & Cmat(MAXRES2,MAXRES2),x(MAXRES2) - common /przechowalnia/ GGinv,gdc,Cmat,nbond - integer max_rattle /5/ - logical lprn /.false./, lprn1 /.false./,not_done - double precision tol_rattle /1.0d-5/ - if (lprn) write (iout,*) "RATTLE2" - if (lprn) write (iout,*) "Velocity correction" -c Calculate the matrix G dC - do i=1,nbond - ind=0 - do k=nnt,nct-1 - ind=ind+1 - do j=1,3 - gdc(j,i,ind)=GGinv(i,ind)*dC(j,k) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - ind=ind+1 - do j=1,3 - gdc(j,i,ind)=GGinv(i,ind)*dC(j,k+nres) - enddo - endif - enddo - enddo -c if (lprn) then -c write (iout,*) "gdc" -c do i=1,nbond -c write (iout,*) "i",i -c do j=1,nbond -c write (iout,'(i5,3f10.5)') j,(gdc(k,j,i),k=1,3) -c enddo -c enddo -c endif -c Calculate the matrix of the system of equations - ind=0 - do i=nnt,nct-1 - ind=ind+1 - do j=1,nbond - Cmat(ind,j)=0.0d0 - do k=1,3 - Cmat(ind,j)=Cmat(ind,j)+dC(k,i)*gdc(k,ind,j) - enddo - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - do j=1,nbond - Cmat(ind,j)=0.0d0 - do k=1,3 - Cmat(ind,j)=Cmat(ind,j)+dC(k,i+nres)*gdc(k,ind,j) - enddo - enddo - endif - enddo -c Calculate the scalar product dC o d_t_new - ind=0 - do i=nnt,nct-1 - ind=ind+1 - x(ind)=scalar(d_t(1,i),dC(1,i)) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - x(ind)=scalar(d_t(1,i+nres),dC(1,i+nres)) - endif - enddo - if (lprn) then - write (iout,*) "Velocities and violations" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i,ind,(d_t(j,i),j=1,3),x(ind) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i+nres,ind,(d_t(j,i+nres),j=1,3),x(ind) - endif - enddo - endif - xmax=dabs(x(1)) - do i=2,nbond - if (dabs(x(i)).gt.xmax) then - xmax=dabs(x(i)) - endif - enddo - if (xmax.lt.tol_rattle) then - not_done=.false. - goto 100 - endif - if (lprn1) then - write (iout,*) "Matrix Cmat" - call MATOUT(nbond,nbond,MAXRES2,MAXRES2,Cmat) - endif - call gauss(Cmat,X,MAXRES2,nbond,1,*10) -c Add constraint term to velocities - ind=0 - do i=nnt,nct-1 - ind=ind+1 - do j=1,3 - xx=0.0d0 - do ii=1,nbond - xx = xx+x(ii)*gdc(j,ind,ii) - enddo - d_t(j,i)=d_t(j,i)-xx - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - do j=1,3 - xx=0.0d0 - do ii=1,nbond - xx = xx+x(ii)*gdc(j,ind,ii) - enddo - d_t(j,i+nres)=d_t(j,i+nres)-xx - enddo - endif - enddo - if (lprn) then - write (iout,*) - & "New velocities, Lagrange multipliers violations" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - if (lprn) write (iout,'(2i5,3f10.5,5x,2e15.5)') - & i,ind,(d_t(j,i),j=1,3),x(ind),scalar(d_t(1,i),dC(1,i)) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,2e15.5)') - & i+nres,ind,(d_t(j,i+nres),j=1,3),x(ind), - & scalar(d_t(1,i+nres),dC(1,i+nres)) - endif - enddo - endif - 100 continue - return - 10 write (iout,*) "Error - singularity in solving the system", - & " of equations for Lagrange multipliers." - stop - end -c------------------------------------------------------------------------------ - subroutine rattle_brown -c RATTLE/LINCS algorithm for Brownian dynamics, UNRES -c AL 9/24/04 - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision gginv(maxres2,maxres2), - & gdc(3,MAXRES2,MAXRES2),dC_uncor(3,MAXRES2), - & Cmat(MAXRES2,MAXRES2),x(MAXRES2) - common /przechowalnia/ GGinv,gdc,Cmat,nbond - integer max_rattle /5/ - logical lprn /.true./, lprn1 /.true./,not_done - double precision tol_rattle /1.0d-5/ - if (lprn) write (iout,*) "RATTLE_BROWN" - nbond=nct-nnt - do i=nnt,nct - if (itype(i).ne.10) nbond=nbond+1 - enddo -c Make a folded form of the Ginv-matrix - ind=0 - ii=0 - do i=nnt,nct-1 - ii=ii+1 - do j=1,3 - ind=ind+1 - ind1=0 - jj=0 - do k=nnt,nct-1 - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=fricmat(ind,ind1) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=fricmat(ind,ind1) - enddo - endif - enddo - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ii=ii+1 - do j=1,3 - ind=ind+1 - ind1=0 - jj=0 - do k=nnt,nct-1 - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1) GGinv(ii,jj)=fricmat(ind,ind1) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - jj=jj+1 - do l=1,3 - ind1=ind1+1 - if (j.eq.1 .and. l.eq.1)GGinv(ii,jj)=fricmat(ind,ind1) - enddo - endif - enddo - enddo - endif - enddo - if (lprn1) then - write (iout,*) "Matrix GGinv" - call MATOUT(nbond,nbond,MAXRES2,MAXRES2,GGinv) - endif - not_done=.true. - iter=0 - do while (not_done) - iter=iter+1 - if (iter.gt.max_rattle) then - write (iout,*) "Error - too many iterations in RATTLE." - stop - endif -c Calculate the matrix C = GG**(-1) dC_old o dC - ind1=0 - do i=nnt,nct-1 - ind1=ind1+1 - do j=1,3 - dC_uncor(j,ind1)=dC(j,i) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind1=ind1+1 - do j=1,3 - dC_uncor(j,ind1)=dC(j,i+nres) - enddo - endif - enddo - do i=1,nbond - ind=0 - do k=nnt,nct-1 - ind=ind+1 - do j=1,3 - gdc(j,i,ind)=GGinv(i,ind)*dC_old(j,k) - enddo - enddo - do k=nnt,nct - if (itype(k).ne.10) then - ind=ind+1 - do j=1,3 - gdc(j,i,ind)=GGinv(i,ind)*dC_old(j,k+nres) - enddo - endif - enddo - enddo -c Calculate deviations from standard virtual-bond lengths - ind=0 - do i=nnt,nct-1 - ind=ind+1 - x(ind)=vbld(i+1)**2-vbl**2 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - x(ind)=vbld(i+nres)**2-vbldsc0(1,itype(i))**2 - endif - enddo - if (lprn) then - write (iout,*) "Coordinates and violations" - do i=1,nbond - write(iout,'(i5,3f10.5,5x,e15.5)') - & i,(dC_uncor(j,i),j=1,3),x(i) - enddo - write (iout,*) "Velocities and violations" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i,ind,(d_t(j,i),j=1,3),scalar(d_t(1,i),dC_old(1,i)) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i+nres,ind,(d_t(j,i+nres),j=1,3), - & scalar(d_t(1,i+nres),dC_old(1,i+nres)) - endif - enddo - write (iout,*) "gdc" - do i=1,nbond - write (iout,*) "i",i - do j=1,nbond - write (iout,'(i5,3f10.5)') j,(gdc(k,j,i),k=1,3) - enddo - enddo - endif - xmax=dabs(x(1)) - do i=2,nbond - if (dabs(x(i)).gt.xmax) then - xmax=dabs(x(i)) - endif - enddo - if (xmax.lt.tol_rattle) then - not_done=.false. - goto 100 - endif -c Calculate the matrix of the system of equations - do i=1,nbond - do j=1,nbond - Cmat(i,j)=0.0d0 - do k=1,3 - Cmat(i,j)=Cmat(i,j)+dC_uncor(k,i)*gdc(k,i,j) - enddo - enddo - enddo - if (lprn1) then - write (iout,*) "Matrix Cmat" - call MATOUT(nbond,nbond,MAXRES2,MAXRES2,Cmat) - endif - call gauss(Cmat,X,MAXRES2,nbond,1,*10) -c Add constraint term to positions - ind=0 - do i=nnt,nct-1 - ind=ind+1 - do j=1,3 - xx=0.0d0 - do ii=1,nbond - xx = xx+x(ii)*gdc(j,ind,ii) - enddo - xx=-0.5d0*xx - d_t(j,i)=d_t(j,i)+xx/d_time - dC(j,i)=dC(j,i)+xx - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - do j=1,3 - xx=0.0d0 - do ii=1,nbond - xx = xx+x(ii)*gdc(j,ind,ii) - enddo - xx=-0.5d0*xx - d_t(j,i+nres)=d_t(j,i+nres)+xx/d_time - dC(j,i+nres)=dC(j,i+nres)+xx - enddo - endif - enddo -c Rebuild the chain using the new coordinates - call chainbuild_cart - if (lprn) then - write (iout,*) "New coordinates, Lagrange multipliers,", - & " and differences between actual and standard bond lengths" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - xx=vbld(i+1)**2-vbl**2 - write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') - & i,(dC(j,i),j=1,3),x(ind),xx - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - xx=vbld(i+nres)**2-vbldsc0(1,itype(i))**2 - write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') - & i,(dC(j,i+nres),j=1,3),x(ind),xx - endif - enddo - write (iout,*) "Velocities and violations" - ind=0 - do i=nnt,nct-1 - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i,ind,(d_t_new(j,i),j=1,3),scalar(d_t_new(1,i),dC_old(1,i)) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - ind=ind+1 - write (iout,'(2i5,3f10.5,5x,e15.5)') - & i+nres,ind,(d_t_new(j,i+nres),j=1,3), - & scalar(d_t_new(1,i+nres),dC_old(1,i+nres)) - endif - enddo - endif - enddo - 100 continue - return - 10 write (iout,*) "Error - singularity in solving the system", - & " of equations for Lagrange multipliers." - stop - end diff --git a/source/unres/src_MD-restraints-PM/readpdb.F b/source/unres/src_MD-restraints-PM/readpdb.F deleted file mode 100644 index 48e0abd..0000000 --- a/source/unres/src_MD-restraints-PM/readpdb.F +++ /dev/null @@ -1,432 +0,0 @@ - subroutine readpdb -C Read the PDB file and convert the peptide geometry into virtual-chain -C geometry. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.NAMES' - include 'COMMON.CONTROL' - include 'COMMON.DISTFIT' - include 'COMMON.SETUP' - character*3 seq,atom,res - character*80 card - dimension sccor(3,20) - double precision e1(3),e2(3),e3(3) - logical fail - integer rescode - ibeg=1 - lsecondary=.false. - nhfrag=0 - nbfrag=0 - do i=1,10000 - read (ipdbin,'(a80)',end=10) card - if (card(:5).eq.'HELIX') then - nhfrag=nhfrag+1 - lsecondary=.true. - read(card(22:25),*) hfrag(1,nhfrag) - read(card(34:37),*) hfrag(2,nhfrag) - endif - if (card(:5).eq.'SHEET') then - nbfrag=nbfrag+1 - lsecondary=.true. - read(card(24:26),*) bfrag(1,nbfrag) - read(card(35:37),*) bfrag(2,nbfrag) -crc---------------------------------------- -crc to be corrected !!! - bfrag(3,nbfrag)=bfrag(1,nbfrag) - bfrag(4,nbfrag)=bfrag(2,nbfrag) -crc---------------------------------------- - endif - if (card(:3).eq.'END' .or. card(:3).eq.'TER') goto 10 -C Fish out the ATOM cards. - if (index(card(1:4),'ATOM').gt.0) then - read (card(14:16),'(a3)') atom - if (atom.eq.'CA' .or. atom.eq.'CH3') then -C Calculate the CM of the preceding residue. - if (ibeg.eq.0) then - if (unres_pdb) then - do j=1,3 - dc(j,ires+nres)=sccor(j,iii) - enddo - else - call sccenter(ires,iii,sccor) - endif - endif -C Start new residue. - read (card(24:26),*) ires - read (card(18:20),'(a3)') res - if (ibeg.eq.1) then - ishift=ires-1 - if (res.ne.'GLY' .and. res.ne. 'ACE') then - ishift=ishift-1 - itype(1)=21 - endif - ibeg=0 - endif - ires=ires-ishift - if (res.eq.'ACE') then - ity=10 - else - itype(ires)=rescode(ires,res,0) - endif - read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3) -c if(me.eq.king.or..not.out1file) -c & write (iout,'(2i3,2x,a,3f8.3)') -c & ires,itype(ires),res,(c(j,ires),j=1,3) - iii=1 - do j=1,3 - sccor(j,iii)=c(j,ires) - enddo - else if (atom.ne.'O '.and.atom(1:1).ne.'H' .and. - & atom.ne.'N ' .and. atom.ne.'C ') then - iii=iii+1 - read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3) - endif - endif - enddo - 10 if(me.eq.king.or..not.out1file) - & write (iout,'(a,i5)') ' Nres: ',ires -C Calculate the CM of the last side chain. - if (unres_pdb) then - do j=1,3 - dc(j,ires+nres)=sccor(j,iii) - enddo - else - call sccenter(ires,iii,sccor) - endif - nres=ires - nsup=nres - nstart_sup=1 - if (itype(nres).ne.10) then - nres=nres+1 - itype(nres)=21 - if (unres_pdb) then -C 2/15/2013 by Adam: corrected insertion of the last dummy residue - call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail) - if (fail) then - e2(1)=0.0d0 - e2(2)=1.0d0 - e2(3)=0.0d0 - endif - do j=1,3 - c(j,nres)=c(j,nres-1)-3.8d0*e2(j) - enddo - else - do j=1,3 - dcj=c(j,nres-2)-c(j,nres-3) - c(j,nres)=c(j,nres-1)+dcj - c(j,2*nres)=c(j,nres) - enddo - endif - endif - do i=2,nres-1 - do j=1,3 - c(j,i+nres)=dc(j,i) - enddo - enddo - do j=1,3 - c(j,nres+1)=c(j,1) - c(j,2*nres)=c(j,nres) - enddo - if (itype(1).eq.21) then - nsup=nsup-1 - nstart_sup=2 - if (unres_pdb) then -C 2/15/2013 by Adam: corrected insertion of the first dummy residue - call refsys(2,3,4,e1,e2,e3,fail) - if (fail) then - e2(1)=0.0d0 - e2(2)=1.0d0 - e2(3)=0.0d0 - endif - do j=1,3 - c(j,1)=c(j,2)-3.8d0*e2(j) - enddo - else - do j=1,3 - dcj=c(j,4)-c(j,3) - c(j,1)=c(j,2)-dcj - c(j,nres+1)=c(j,1) - enddo - endif - endif -C Calculate internal coordinates. - if(me.eq.king.or..not.out1file)then - write (iout,'(a)') - & "Backbone and SC coordinates as read from the PDB" - do ires=1,nres - write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)') - & ires,itype(ires),restyp(itype(ires)),(c(j,ires),j=1,3), - & (c(j,nres+ires),j=1,3) - enddo - endif - call int_from_cart(.true.,.false.) - call sc_loc_geom(.false.) - do i=1,nres - thetaref(i)=theta(i) - phiref(i)=phi(i) - enddo - do i=1,nres-1 - do j=1,3 - dc(j,i)=c(j,i+1)-c(j,i) - dc_norm(j,i)=dc(j,i)*vbld_inv(i+1) - enddo - enddo - do i=2,nres-1 - do j=1,3 - dc(j,i+nres)=c(j,i+nres)-c(j,i) - dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres) - enddo -c write (iout,*) i,(dc(j,i+nres),j=1,3),(dc_norm(j,i+nres),j=1,3), -c & vbld_inv(i+nres) - enddo -c call chainbuild -C Copy the coordinates to reference coordinates - do i=1,2*nres - do j=1,3 - cref(j,i)=c(j,i) - enddo - enddo - - - do j=1,nbfrag - do i=1,4 - bfrag(i,j)=bfrag(i,j)-ishift - enddo - enddo - - do j=1,nhfrag - do i=1,2 - hfrag(i,j)=hfrag(i,j)-ishift - enddo - enddo - - return - end -c--------------------------------------------------------------------------- - subroutine int_from_cart(lside,lprn) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.NAMES' - include 'COMMON.CONTROL' - include 'COMMON.SETUP' - character*3 seq,atom,res - character*80 card - dimension sccor(3,20) - integer rescode - logical lside,lprn - if(me.eq.king.or..not.out1file)then - if (lprn) then - write (iout,'(/a)') - & 'Internal coordinates calculated from crystal structure.' - if (lside) then - write (iout,'(8a)') ' Res ',' dvb',' Theta', - & ' Gamma',' Dsc_id',' Dsc',' Alpha', - & ' Beta ' - else - write (iout,'(4a)') ' Res ',' dvb',' Theta', - & ' Gamma' - endif - endif - endif - do i=1,nres-1 - iti=itype(i) - if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then - write (iout,'(a,i4)') 'Bad Cartesians for residue',i -ctest stop - endif - vbld(i+1)=dist(i,i+1) - vbld_inv(i+1)=1.0d0/vbld(i+1) - if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1) - if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) - enddo -c if (unres_pdb) then -c if (itype(1).eq.21) then -c theta(3)=90.0d0*deg2rad -c phi(4)=180.0d0*deg2rad -c vbld(2)=3.8d0 -c vbld_inv(2)=1.0d0/vbld(2) -c endif -c if (itype(nres).eq.21) then -c theta(nres)=90.0d0*deg2rad -c phi(nres)=180.0d0*deg2rad -c vbld(nres)=3.8d0 -c vbld_inv(nres)=1.0d0/vbld(2) -c endif -c endif - if (lside) then - do i=2,nres-1 - do j=1,3 - c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) - & +(c(j,i+1)-c(j,i))*vbld_inv(i+1)) - enddo - iti=itype(i) - di=dist(i,nres+i) -C 10/03/12 Adam: Correction for zero SC-SC bond length - if (itype(i).ne.10 .and. itype(i).ne.21. and. di.eq.0.0d0) - & di=dsc(itype(i)) - vbld(i+nres)=di - if (itype(i).ne.10) then - vbld_inv(i+nres)=1.0d0/di - else - vbld_inv(i+nres)=0.0d0 - endif - if (iti.ne.10) then - alph(i)=alpha(nres+i,i,maxres2) - omeg(i)=beta(nres+i,i,maxres2,i+1) - endif - if(me.eq.king.or..not.out1file)then - if (lprn) - & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,vbld(i), - & rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i), - & rad2deg*alph(i),rad2deg*omeg(i) - endif - enddo - else if (lprn) then - do i=2,nres - iti=itype(i) - if(me.eq.king.or..not.out1file) - & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1), - & rad2deg*theta(i),rad2deg*phi(i) - enddo - endif - return - end -c------------------------------------------------------------------------------- - subroutine sc_loc_geom(lprn) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.LOCAL' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.NAMES' - include 'COMMON.CONTROL' - include 'COMMON.SETUP' - double precision x_prime(3),y_prime(3),z_prime(3) - logical lprn - do i=1,nres-1 - do j=1,3 - dc_norm(j,i)=vbld_inv(i+1)*(c(j,i+1)-c(j,i)) - enddo - enddo - do i=2,nres-1 - if (itype(i).ne.10) then - do j=1,3 - dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i)) - enddo - else - do j=1,3 - dc_norm(j,i+nres)=0.0d0 - enddo - endif - enddo - do i=2,nres-1 - costtab(i+1) =dcos(theta(i+1)) - sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) - cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) - sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1))) - cosfac2=0.5d0/(1.0d0+costtab(i+1)) - cosfac=dsqrt(cosfac2) - sinfac2=0.5d0/(1.0d0-costtab(i+1)) - sinfac=dsqrt(sinfac2) - it=itype(i) - if (it.ne.10) then -c -C Compute the axes of tghe local cartesian coordinates system; store in -c x_prime, y_prime and z_prime -c - do j=1,3 - x_prime(j) = 0.00 - y_prime(j) = 0.00 - z_prime(j) = 0.00 - enddo - do j = 1,3 - x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac - y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac - enddo - call vecpr(x_prime,y_prime,z_prime) -c -C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i), -C to local coordinate system. Store in xx, yy, zz. -c - xx=0.0d0 - yy=0.0d0 - zz=0.0d0 - do j = 1,3 - xx = xx + x_prime(j)*dc_norm(j,i+nres) - yy = yy + y_prime(j)*dc_norm(j,i+nres) - zz = zz + z_prime(j)*dc_norm(j,i+nres) - enddo - - xxref(i)=xx - yyref(i)=yy - zzref(i)=zz - else - xxref(i)=0.0d0 - yyref(i)=0.0d0 - zzref(i)=0.0d0 - endif - enddo - if (lprn) then - do i=2,nres - iti=itype(i) - if(me.eq.king.or..not.out1file) - & write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i), - & yyref(i),zzref(i) - enddo - endif - return - end -c--------------------------------------------------------------------------- - subroutine sccenter(ires,nscat,sccor) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - dimension sccor(3,20) - do j=1,3 - sccmj=0.0D0 - do i=1,nscat - sccmj=sccmj+sccor(j,i) - enddo - dc(j,ires)=sccmj/nscat - enddo - return - end -c--------------------------------------------------------------------------- - subroutine bond_regular - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CALC' - include 'COMMON.INTERACT' - include 'COMMON.CHAIN' - do i=1,nres-1 - vbld(i+1)=vbl - vbld_inv(i+1)=1.0d0/vbld(i+1) - vbld(i+1+nres)=dsc(itype(i+1)) - vbld_inv(i+1+nres)=dsc_inv(itype(i+1)) -c print *,vbld(i+1),vbld(i+1+nres) - enddo - return - end diff --git a/source/unres/src_MD-restraints-PM/readrtns.F b/source/unres/src_MD-restraints-PM/readrtns.F deleted file mode 100644 index 348559c..0000000 --- a/source/unres/src_MD-restraints-PM/readrtns.F +++ /dev/null @@ -1,2778 +0,0 @@ - subroutine readrtns - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.SBRIDGE' - include 'COMMON.IOUNITS' - logical file_exist -C Read force-field parameters except weights - call parmread -C Read job setup parameters - call read_control -C Read control parameters for energy minimzation if required - if (minim) call read_minim -C Read MCM control parameters if required - if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread -C Read MD control parameters if reqjuired - if (modecalc.eq.12) call read_MDpar -C Read MREMD control parameters if required - if (modecalc.eq.14) then - call read_MDpar - call read_REMDpar - endif -C Read MUCA control parameters if required - if (lmuca) call read_muca -C Read CSA control parameters if required (from fort.40 if exists -C otherwise from general input file) -csa if (modecalc.eq.8) then -csa inquire (file="fort.40",exist=file_exist) -csa if (.not.file_exist) call csaread -csa endif -cfmc if (modecalc.eq.10) call mcmfread -C Read molecule information, molecule geometry, energy-term weights, and -C restraints if requested - call molread -C Print restraint information -#ifdef MPI - if (.not. out1file .or. me.eq.king) then -#endif - if (nhpb.gt.nss) - &write (iout,'(a,i5,a)') "The following",nhpb-nss, - & " distance constraints have been imposed" - do i=nss+1,nhpb - write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i), - & ibecarb(i),dhpb(i),dhpb1(i),forcon(i) - enddo -#ifdef MPI - endif -#endif -c print *,"Processor",myrank," leaves READRTNS" - return - end -C------------------------------------------------------------------------------- - subroutine read_control -C -C Read contorl data -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MP - include 'mpif.h' - logical OKRandom, prng_restart - real*8 r1 -#endif - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.THREAD' - include 'COMMON.SBRIDGE' - include 'COMMON.CONTROL' - include 'COMMON.MCM' - include 'COMMON.MAP' - include 'COMMON.HEADER' -csa include 'COMMON.CSA' - include 'COMMON.CHAIN' - include 'COMMON.MUCA' - include 'COMMON.MD' - include 'COMMON.FFIELD' - include 'COMMON.SETUP' - COMMON /MACHSW/ KDIAG,ICORFL,IXDR - character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/ - character*80 ucase - character*320 controlcard - - nglob_csa=0 - eglob_csa=1d99 - nmin_csa=0 - read (INP,'(a)') titel - call card_concat(controlcard) -c out1file=index(controlcard,'OUT1FILE').gt.0 .or. fg_rank.gt.0 -c print *,"Processor",me," fg_rank",fg_rank," out1file",out1file - call reada(controlcard,'SEED',seed,0.0D0) - call random_init(seed) -C Set up the time limit (caution! The time must be input in minutes!) - read_cart=index(controlcard,'READ_CART').gt.0 - call readi(controlcard,'CONSTR_DIST',constr_dist,0) - call readi(controlcard,'CONSTR_HOMOL',constr_homology,0) - call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours - unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0 - call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes - call reada(controlcard,'RMSDBC',rmsdbc,3.0D0) - call reada(controlcard,'RMSDBC1',rmsdbc1,0.5D0) - call reada(controlcard,'RMSDBC1MAX',rmsdbc1max,1.5D0) - call reada(controlcard,'RMSDBCM',rmsdbcm,3.0D0) - call reada(controlcard,'DRMS',drms,0.1D0) - if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then - write (iout,'(a,f10.1)')'RMSDBC = ',rmsdbc - write (iout,'(a,f10.1)')'RMSDBC1 = ',rmsdbc1 - write (iout,'(a,f10.1)')'RMSDBC1MAX = ',rmsdbc1max - write (iout,'(a,f10.1)')'DRMS = ',drms - write (iout,'(a,f10.1)')'RMSDBCM = ',rmsdbcm - write (iout,'(a,f10.1)') 'Time limit (min):',timlim - endif - call readi(controlcard,'NZ_START',nz_start,0) - call readi(controlcard,'NZ_END',nz_end,0) - call readi(controlcard,'IZ_SC',iz_sc,0) - timlim=60.0D0*timlim - safety = 60.0d0*safety - timem=timlim - modecalc=0 - call reada(controlcard,"T_BATH",t_bath,300.0d0) - minim=(index(controlcard,'MINIMIZE').gt.0) - dccart=(index(controlcard,'CART').gt.0) - overlapsc=(index(controlcard,'OVERLAP').gt.0) - overlapsc=.not.overlapsc - searchsc=(index(controlcard,'NOSEARCHSC').gt.0) - searchsc=.not.searchsc - sideadd=(index(controlcard,'SIDEADD').gt.0) - energy_dec=(index(controlcard,'ENERGY_DEC').gt.0) - outpdb=(index(controlcard,'PDBOUT').gt.0) - outmol2=(index(controlcard,'MOL2OUT').gt.0) - pdbref=(index(controlcard,'PDBREF').gt.0) - refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0) - indpdb=index(controlcard,'PDBSTART') - extconf=(index(controlcard,'EXTCONF').gt.0) - call readi(controlcard,'IPRINT',iprint,0) - call readi(controlcard,'MAXGEN',maxgen,10000) - call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) - call readi(controlcard,"KDIAG",kdiag,0) - call readi(controlcard,"RESCALE_MODE",rescale_mode,2) - if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) - & write (iout,*) "RESCALE_MODE",rescale_mode - split_ene=index(controlcard,'SPLIT_ENE').gt.0 - if (index(controlcard,'REGULAR').gt.0.0D0) then - call reada(controlcard,'WEIDIS',weidis,0.1D0) - modecalc=1 - refstr=.true. - endif - if (index(controlcard,'CHECKGRAD').gt.0) then - modecalc=5 - if (index(controlcard,'CART').gt.0) then - icheckgrad=1 - elseif (index(controlcard,'CARINT').gt.0) then - icheckgrad=2 - else - icheckgrad=3 - endif - elseif (index(controlcard,'THREAD').gt.0) then - modecalc=2 - call readi(controlcard,'THREAD',nthread,0) - if (nthread.gt.0) then - call reada(controlcard,'WEIDIS',weidis,0.1D0) - else - if (fg_rank.eq.0) - & write (iout,'(a)')'A number has to follow the THREAD keyword.' - stop 'Error termination in Read_Control.' - endif - else if (index(controlcard,'MCMA').gt.0) then - modecalc=3 - else if (index(controlcard,'MCEE').gt.0) then - modecalc=6 - else if (index(controlcard,'MULTCONF').gt.0) then - modecalc=4 - else if (index(controlcard,'MAP').gt.0) then - modecalc=7 - call readi(controlcard,'MAP',nmap,0) - else if (index(controlcard,'CSA').gt.0) then - write(*,*) "CSA not supported in this version" - stop -csa modecalc=8 -crc else if (index(controlcard,'ZSCORE').gt.0) then -crc -crc ZSCORE is rm from UNRES, modecalc=9 is available -crc -crc modecalc=9 -cfcm else if (index(controlcard,'MCMF').gt.0) then -cfmc modecalc=10 - else if (index(controlcard,'SOFTREG').gt.0) then - modecalc=11 - else if (index(controlcard,'CHECK_BOND').gt.0) then - modecalc=-1 - else if (index(controlcard,'TEST').gt.0) then - modecalc=-2 - else if (index(controlcard,'MD').gt.0) then - modecalc=12 - else if (index(controlcard,'RE ').gt.0) then - modecalc=14 - endif - - lmuca=index(controlcard,'MUCA').gt.0 - call readi(controlcard,'MUCADYN',mucadyn,0) - call readi(controlcard,'MUCASMOOTH',muca_smooth,0) - if (lmuca .and. (me.eq.king .or. .not.out1file )) - & then - write (iout,*) 'MUCADYN=',mucadyn - write (iout,*) 'MUCASMOOTH=',muca_smooth - endif - - iscode=index(controlcard,'ONE_LETTER') - indphi=index(controlcard,'PHI') - indback=index(controlcard,'BACK') - iranconf=index(controlcard,'RAND_CONF') - i2ndstr=index(controlcard,'USE_SEC_PRED') - gradout=index(controlcard,'GRADOUT').gt.0 - gnorm_check=index(controlcard,'GNORM_CHECK').gt.0 - - if(me.eq.king.or..not.out1file) - & write (iout,'(2a)') diagmeth(kdiag), - & ' routine used to diagonalize matrices.' - return - end -c-------------------------------------------------------------------------- - subroutine read_REMDpar -C -C Read REMD settings -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.REMD' - include 'COMMON.CONTROL' - include 'COMMON.SETUP' - character*80 ucase - character*320 controlcard - character*3200 controlcard1 - integer iremd_m_total - - if(me.eq.king.or..not.out1file) - & write (iout,*) "REMD setup" - - call card_concat(controlcard) - call readi(controlcard,"NREP",nrep,3) - call readi(controlcard,"NSTEX",nstex,1000) - call reada(controlcard,"RETMIN",retmin,10.0d0) - call reada(controlcard,"RETMAX",retmax,1000.0d0) - mremdsync=(index(controlcard,'SYNC').gt.0) - call readi(controlcard,"NSYN",i_sync_step,100) - restart1file=(index(controlcard,'REST1FILE').gt.0) - traj1file=(index(controlcard,'TRAJ1FILE').gt.0) - call readi(controlcard,"TRAJCACHE",max_cache_traj_use,1) - if(max_cache_traj_use.gt.max_cache_traj) - & max_cache_traj_use=max_cache_traj - if(me.eq.king.or..not.out1file) then -cd if (traj1file) then -crc caching is in testing - NTWX is not ignored -cd write (iout,*) "NTWX value is ignored" -cd write (iout,*) " trajectory is stored to one file by master" -cd write (iout,*) " before exchange at NSTEX intervals" -cd endif - write (iout,*) "NREP= ",nrep - write (iout,*) "NSTEX= ",nstex - write (iout,*) "SYNC= ",mremdsync - write (iout,*) "NSYN= ",i_sync_step - write (iout,*) "TRAJCACHE= ",max_cache_traj_use - endif - - t_exchange_only=(index(controlcard,'TONLY').gt.0) - call readi(controlcard,"HREMD",hremd,0) - if((me.eq.king.or..not.out1file).and.hremd.gt.0) then - write (iout,*) "Hamiltonian REMD with ",hremd," sets of weights" - endif - if(usampl.and.hremd.gt.0) then - write (iout,'(//a)') - & "========== ERROR: USAMPL and HREMD cannot be used together" -#ifdef MPI - call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE) -#endif - stop - endif - - - remd_tlist=.false. - if (index(controlcard,'TLIST').gt.0) then - remd_tlist=.true. - call card_concat(controlcard1) - read(controlcard1,*) (remd_t(i),i=1,nrep) - if(me.eq.king.or..not.out1file) - & write (iout,*)'tlist',(remd_t(i),i=1,nrep) - endif - remd_mlist=.false. - if (index(controlcard,'MLIST').gt.0) then - remd_mlist=.true. - call card_concat(controlcard1) - read(controlcard1,*) (remd_m(i),i=1,nrep) - if(me.eq.king.or..not.out1file) then - write (iout,*)'mlist',(remd_m(i),i=1,nrep) - iremd_m_total=0 - do i=1,nrep - iremd_m_total=iremd_m_total+remd_m(i) - enddo - if(hremd.gt.1)then - write (iout,*) 'Total number of replicas ', - & iremd_m_total*hremd - else - write (iout,*) 'Total number of replicas ',iremd_m_total - endif - endif - endif - if(me.eq.king.or..not.out1file) - & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup " - return - end -c-------------------------------------------------------------------------- - subroutine read_MDpar -C -C Read MD settings -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.SPLITELE' - character*80 ucase - character*320 controlcard - - call card_concat(controlcard) - call readi(controlcard,"NSTEP",n_timestep,1000000) - call readi(controlcard,"NTWE",ntwe,100) - call readi(controlcard,"NTWX",ntwx,1000) - call reada(controlcard,"DT",d_time,1.0d-1) - call reada(controlcard,"DVMAX",dvmax,2.0d1) - call reada(controlcard,"DAMAX",damax,1.0d1) - call reada(controlcard,"EDRIFTMAX",edriftmax,1.0d+1) - call readi(controlcard,"LANG",lang,0) - RESPA = index(controlcard,"RESPA") .gt. 0 - call readi(controlcard,"NTIME_SPLIT",ntime_split,1) - ntime_split0=ntime_split - call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64) - ntime_split0=ntime_split - call reada(controlcard,"R_CUT",r_cut,2.0d0) - call reada(controlcard,"LAMBDA",rlamb,0.3d0) - rest = index(controlcard,"REST").gt.0 - tbf = index(controlcard,"TBF").gt.0 - call readi(controlcard,"HMC",hmc,0) - tnp = index(controlcard,"NOSEPOINCARE99").gt.0 - tnp1 = index(controlcard,"NOSEPOINCARE01").gt.0 - tnh = index(controlcard,"NOSEHOOVER96").gt.0 - if (RESPA.and.tnh)then - xiresp = index(controlcard,"XIRESP").gt.0 - endif - call reada(controlcard,"Q_NP",Q_np,0.1d0) - usampl = index(controlcard,"USAMPL").gt.0 - - mdpdb = index(controlcard,"MDPDB").gt.0 - call reada(controlcard,"T_BATH",t_bath,300.0d0) - call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1) - call reada(controlcard,"EQ_TIME",eq_time,1.0d+4) - call readi(controlcard,"RESET_MOMENT",count_reset_moment,1000) - if (count_reset_moment.eq.0) count_reset_moment=1000000000 - call readi(controlcard,"RESET_VEL",count_reset_vel,1000) - reset_moment=lang.eq.0 .and. tbf .and. count_reset_moment.gt.0 - reset_vel=lang.eq.0 .and. tbf .and. count_reset_vel.gt.0 - if (count_reset_vel.eq.0) count_reset_vel=1000000000 - large = index(controlcard,"LARGE").gt.0 - print_compon = index(controlcard,"PRINT_COMPON").gt.0 - rattle = index(controlcard,"RATTLE").gt.0 -c if performing umbrella sampling, fragments constrained are read from the fragment file - nset=0 - if(usampl) then - call read_fragments - endif - - if(me.eq.king.or..not.out1file) then - write (iout,*) - write (iout,'(27(1h=),a26,27(1h=))') " Parameters of the MD run " - write (iout,*) - write (iout,'(a)') "The units are:" - write (iout,'(a)') "positions: angstrom, time: 48.9 fs" - write (iout,'(2a)') "velocity: angstrom/(48.9 fs),", - & " acceleration: angstrom/(48.9 fs)**2" - write (iout,'(a)') "energy: kcal/mol, temperature: K" - write (iout,*) - write (iout,'(a60,i10)') "Number of time steps:",n_timestep - write (iout,'(a60,f10.5,a)') - & "Initial time step of numerical integration:",d_time, - & " natural units" - write (iout,'(60x,f10.5,a)') d_time*48.9," fs" - if (RESPA) then - write (iout,'(2a,i4,a)') - & "A-MTS algorithm used; initial time step for fast-varying", - & " short-range forces split into",ntime_split," steps." - write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff", - & r_cut," lambda",rlamb - endif - write (iout,'(2a,f10.5)') - & "Maximum acceleration threshold to reduce the time step", - & "/increase split number:",damax - write (iout,'(2a,f10.5)') - & "Maximum predicted energy drift to reduce the timestep", - & "/increase split number:",edriftmax - write (iout,'(a60,f10.5)') - & "Maximum velocity threshold to reduce velocities:",dvmax - write (iout,'(a60,i10)') "Frequency of property output:",ntwe - write (iout,'(a60,i10)') "Frequency of coordinate output:",ntwx - if (rattle) write (iout,'(a60)') - & "Rattle algorithm used to constrain the virtual bonds" - endif - reset_fricmat=1000 - if (lang.gt.0) then - call reada(controlcard,"ETAWAT",etawat,0.8904d0) - call reada(controlcard,"RWAT",rwat,1.4d0) - call reada(controlcard,"SCAL_FRIC",scal_fric,2.0d-2) - surfarea=index(controlcard,"SURFAREA").gt.0 - call readi(controlcard,"RESET_FRICMAT",reset_fricmat,1000) - if(me.eq.king.or..not.out1file)then - write (iout,'(/a,$)') "Langevin dynamics calculation" - if (lang.eq.1) then - write (iout,'(a/)') - & " with direct integration of Langevin equations" - else if (lang.eq.2) then - write (iout,'(a/)') " with TINKER stochasic MD integrator" - else if (lang.eq.3) then - write (iout,'(a/)') " with Ciccotti's stochasic MD integrator" - else if (lang.eq.4) then - write (iout,'(a/)') " in overdamped mode" - else - write (iout,'(//a,i5)') - & "=========== ERROR: Unknown Langevin dynamics mode:",lang - stop - endif - write (iout,'(a60,f10.5)') "Temperature:",t_bath - write (iout,'(a60,f10.5)') "Viscosity of the solvent:",etawat - write (iout,'(a60,f10.5)') "Radius of solvent molecule:",rwat - write (iout,'(a60,f10.5)') - & "Scaling factor of the friction forces:",scal_fric - if (surfarea) write (iout,'(2a,i10,a)') - & "Friction coefficients will be scaled by solvent-accessible", - & " surface area every",reset_fricmat," steps." - endif -c Calculate friction coefficients and bounds of stochastic forces - eta=6*pi*cPoise*etawat - if(me.eq.king.or..not.out1file) - & write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:" - & ,eta - gamp=scal_fric*(pstok+rwat)*eta - stdfp=dsqrt(2*Rb*t_bath/d_time) - do i=1,ntyp - gamsc(i)=scal_fric*(restok(i)+rwat)*eta - stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) - enddo - if(me.eq.king.or..not.out1file)then - write (iout,'(/2a/)') - & "Radii of site types and friction coefficients and std's of", - & " stochastic forces of fully exposed sites" - write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp) - do i=1,ntyp - write (iout,'(a5,f5.2,2f10.5)') restyp(i),restok(i), - & gamsc(i),stdfsc(i)*dsqrt(gamsc(i)) - enddo - endif - else if (tbf) then - if(me.eq.king.or..not.out1file)then - write (iout,'(a)') "Berendsen bath calculation" - write (iout,'(a60,f10.5)') "Temperature:",t_bath - write (iout,'(a60,f10.5)') "Coupling constant (tau):",tau_bath - if (reset_moment) - & write (iout,'(a,i10,a)') "Momenta will be reset at zero every", - & count_reset_moment," steps" - if (reset_vel) - & write (iout,'(a,i10,a)') - & "Velocities will be reset at random every",count_reset_vel, - & " steps" - endif - else if (tnp .or. tnp1 .or. tnh) then - if (tnp .or. tnp1) then - write (iout,'(a)') "Nose-Poincare bath calculation" - if (tnp) write (iout,'(a)') - & "J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird" - if (tnp1) write (iout,'(a)') "JPSJ 70 75 (2001) S. Nose" - else - write (iout,'(a)') "Nose-Hoover bath calculation" - write (iout,'(a)') "Mol.Phys. 87 1117 (1996) Martyna et al." - nresn=1 - nyosh=1 - nnos=1 - do i=1,nnos - qmass(i)=Q_np - xlogs(i)=1.0 - vlogs(i)=0.0 - enddo - do i=1,nyosh - WDTI(i) = 1.0*d_time/nresn - WDTI2(i)=WDTI(i)/2 - WDTI4(i)=WDTI(i)/4 - WDTI8(i)=WDTI(i)/8 - enddo - if (RESPA) then - if(xiresp) then - write (iout,'(a)') "NVT-XI-RESPA algorithm" - else - write (iout,'(a)') "NVT-XO-RESPA algorithm" - endif - do i=1,nyosh - WDTIi(i) = 1.0*d_time/nresn/ntime_split - WDTIi2(i)=WDTIi(i)/2 - WDTIi4(i)=WDTIi(i)/4 - WDTIi8(i)=WDTIi(i)/8 - enddo - endif - endif - - write (iout,'(a60,f10.5)') "Temperature:",t_bath - write (iout,'(a60,f10.5)') "Q =",Q_np - if (reset_moment) - & write (iout,'(a,i10,a)') "Momenta will be reset at zero every", - & count_reset_moment," steps" - if (reset_vel) - & write (iout,'(a,i10,a)') - & "Velocities will be reset at random every",count_reset_vel, - & " steps" - - else if (hmc.gt.0) then - write (iout,'(a)') "Hybrid Monte Carlo calculation" - write (iout,'(a60,f10.5)') "Temperature:",t_bath - write (iout,'(a60,i10)') - & "Number of MD steps between Metropolis tests:",hmc - - else - if(me.eq.king.or..not.out1file) - & write (iout,'(a31)') "Microcanonical mode calculation" - endif - if(me.eq.king.or..not.out1file)then - if (rest) write (iout,'(/a/)') "===== Calculation restarted ====" - if (usampl) then - write(iout,*) "MD running with constraints." - write(iout,*) "Equilibration time ", eq_time, " mtus." - write(iout,*) "Constraining ", nfrag," fragments." - write(iout,*) "Length of each fragment, weight and q0:" - do iset=1,nset - write (iout,*) "Set of restraints #",iset - do i=1,nfrag - write(iout,'(2i5,f8.1,f7.4)') ifrag(1,i,iset), - & ifrag(2,i,iset),wfrag(i,iset),qinfrag(i,iset) - enddo - write(iout,*) "constraints between ", npair, "fragments." - write(iout,*) "constraint pairs, weights and q0:" - do i=1,npair - write(iout,'(2i5,f8.1,f7.4)') ipair(1,i,iset), - & ipair(2,i,iset),wpair(i,iset),qinpair(i,iset) - enddo - write(iout,*) "angle constraints within ", nfrag_back, - & "backbone fragments." - write(iout,*) "fragment, weights:" - do i=1,nfrag_back - write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset), - & ifrag_back(2,i,iset),wfrag_back(1,i,iset), - & wfrag_back(2,i,iset),wfrag_back(3,i,iset) - enddo - enddo - iset=mod(kolor,nset)+1 - endif - endif - if(me.eq.king.or..not.out1file) - & write (iout,'(/30(1h=),a,29(1h=)/)') " End of MD run setup " - return - end -c------------------------------------------------------------------------------ - subroutine molread -C -C Read molecular data. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - integer error_msg -#endif - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.NAMES' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.DBASE' - include 'COMMON.THREAD' - include 'COMMON.CONTACTS' - include 'COMMON.TORCNSTR' - include 'COMMON.TIME1' - include 'COMMON.BOUNDS' - include 'COMMON.MD' - include 'COMMON.REMD' - include 'COMMON.SETUP' - character*4 sequence(maxres) - integer rescode - double precision x(maxvar) - character*256 pdbfile - character*320 weightcard - character*80 weightcard_t,ucase - dimension itype_pdb(maxres) - common /pizda/ itype_pdb - logical seq_comp,fail - double precision energia(0:n_ene) - integer ilen - external ilen -C -C Body -C -C Read weights of the subsequent energy terms. - if(hremd.gt.0) then - - k=0 - do il=1,hremd - do i=1,nrep - do j=1,remd_m(i) - i2set(k)=il - k=k+1 - enddo - enddo - enddo - - if(me.eq.king.or..not.out1file) then - write (iout,*) 'Reading ',hremd,' sets of weights for HREMD' - write (iout,*) 'Current weights for processor ', - & me,' set ',i2set(me) - endif - - do i=1,hremd - call card_concat(weightcard) - call reada(weightcard,'WLONG',wlong,1.0D0) - call reada(weightcard,'WSC',wsc,wlong) - call reada(weightcard,'WSCP',wscp,wlong) - call reada(weightcard,'WELEC',welec,1.0D0) - call reada(weightcard,'WVDWPP',wvdwpp,welec) - call reada(weightcard,'WEL_LOC',wel_loc,1.0D0) - call reada(weightcard,'WCORR4',wcorr4,0.0D0) - call reada(weightcard,'WCORR5',wcorr5,0.0D0) - call reada(weightcard,'WCORR6',wcorr6,0.0D0) - call reada(weightcard,'WTURN3',wturn3,1.0D0) - call reada(weightcard,'WTURN4',wturn4,1.0D0) - call reada(weightcard,'WTURN6',wturn6,1.0D0) - call reada(weightcard,'WSCCOR',wsccor,1.0D0) - call reada(weightcard,'WSTRAIN',wstrain,1.0D0) - call reada(weightcard,'WBOND',wbond,1.0D0) - call reada(weightcard,'WTOR',wtor,1.0D0) - call reada(weightcard,'WTORD',wtor_d,1.0D0) - call reada(weightcard,'WANG',wang,1.0D0) - call reada(weightcard,'WSCLOC',wscloc,1.0D0) - call reada(weightcard,'SCAL14',scal14,0.4D0) - call reada(weightcard,'SCALSCP',scalscp,1.0d0) - call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) - call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) - call reada(weightcard,'TEMP0',temp0,300.0d0) - if (index(weightcard,'SOFT').gt.0) ipot=6 -C 12/1/95 Added weight for the multi-body term WCORR - call reada(weightcard,'WCORRH',wcorr,1.0D0) - if (wcorr4.gt.0.0d0) wcorr=wcorr4 - - hweights(i,1)=wsc - hweights(i,2)=wscp - hweights(i,3)=welec - hweights(i,4)=wcorr - hweights(i,5)=wcorr5 - hweights(i,6)=wcorr6 - hweights(i,7)=wel_loc - hweights(i,8)=wturn3 - hweights(i,9)=wturn4 - hweights(i,10)=wturn6 - hweights(i,11)=wang - hweights(i,12)=wscloc - hweights(i,13)=wtor - hweights(i,14)=wtor_d - hweights(i,15)=wstrain - hweights(i,16)=wvdwpp - hweights(i,17)=wbond - hweights(i,18)=scal14 - hweights(i,21)=wsccor - - enddo - - do i=1,n_ene - weights(i)=hweights(i2set(me),i) - enddo - wsc =weights(1) - wscp =weights(2) - welec =weights(3) - wcorr =weights(4) - wcorr5 =weights(5) - wcorr6 =weights(6) - wel_loc=weights(7) - wturn3 =weights(8) - wturn4 =weights(9) - wturn6 =weights(10) - wang =weights(11) - wscloc =weights(12) - wtor =weights(13) - wtor_d =weights(14) - wstrain=weights(15) - wvdwpp =weights(16) - wbond =weights(17) - scal14 =weights(18) - wsccor =weights(21) - - - else - call card_concat(weightcard) - call reada(weightcard,'WLONG',wlong,1.0D0) - call reada(weightcard,'WSC',wsc,wlong) - call reada(weightcard,'WSCP',wscp,wlong) - call reada(weightcard,'WELEC',welec,1.0D0) - call reada(weightcard,'WVDWPP',wvdwpp,welec) - call reada(weightcard,'WEL_LOC',wel_loc,1.0D0) - call reada(weightcard,'WCORR4',wcorr4,0.0D0) - call reada(weightcard,'WCORR5',wcorr5,0.0D0) - call reada(weightcard,'WCORR6',wcorr6,0.0D0) - call reada(weightcard,'WTURN3',wturn3,1.0D0) - call reada(weightcard,'WTURN4',wturn4,1.0D0) - call reada(weightcard,'WTURN6',wturn6,1.0D0) - call reada(weightcard,'WSCCOR',wsccor,1.0D0) - call reada(weightcard,'WSTRAIN',wstrain,1.0D0) - call reada(weightcard,'WBOND',wbond,1.0D0) - call reada(weightcard,'WTOR',wtor,1.0D0) - call reada(weightcard,'WTORD',wtor_d,1.0D0) - call reada(weightcard,'WANG',wang,1.0D0) - call reada(weightcard,'WSCLOC',wscloc,1.0D0) - call reada(weightcard,'SCAL14',scal14,0.4D0) - call reada(weightcard,'SCALSCP',scalscp,1.0d0) - call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) - call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) - call reada(weightcard,'TEMP0',temp0,300.0d0) - if (index(weightcard,'SOFT').gt.0) ipot=6 -C 12/1/95 Added weight for the multi-body term WCORR - call reada(weightcard,'WCORRH',wcorr,1.0D0) - if (wcorr4.gt.0.0d0) wcorr=wcorr4 - weights(1)=wsc - weights(2)=wscp - weights(3)=welec - weights(4)=wcorr - weights(5)=wcorr5 - weights(6)=wcorr6 - weights(7)=wel_loc - weights(8)=wturn3 - weights(9)=wturn4 - weights(10)=wturn6 - weights(11)=wang - weights(12)=wscloc - weights(13)=wtor - weights(14)=wtor_d - weights(15)=wstrain - weights(16)=wvdwpp - weights(17)=wbond - weights(18)=scal14 - weights(21)=wsccor - endif - - if(me.eq.king.or..not.out1file) - & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, - & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, - & wturn4,wturn6 - 10 format (/'Energy-term weights (unscaled):'// - & 'WSCC= ',f10.6,' (SC-SC)'/ - & 'WSCP= ',f10.6,' (SC-p)'/ - & 'WELEC= ',f10.6,' (p-p electr)'/ - & 'WVDWPP= ',f10.6,' (p-p VDW)'/ - & 'WBOND= ',f10.6,' (stretching)'/ - & 'WANG= ',f10.6,' (bending)'/ - & 'WSCLOC= ',f10.6,' (SC local)'/ - & 'WTOR= ',f10.6,' (torsional)'/ - & 'WTORD= ',f10.6,' (double torsional)'/ - & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/ - & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/ - & 'WCORR4= ',f10.6,' (multi-body 4th order)'/ - & 'WCORR5= ',f10.6,' (multi-body 5th order)'/ - & 'WCORR6= ',f10.6,' (multi-body 6th order)'/ - & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/ - & 'WTURN3= ',f10.6,' (turns, 3rd order)'/ - & 'WTURN4= ',f10.6,' (turns, 4th order)'/ - & 'WTURN6= ',f10.6,' (turns, 6th order)') - if(me.eq.king.or..not.out1file)then - if (wcorr4.gt.0.0d0) then - write (iout,'(/2a/)') 'Local-electrostatic type correlation ', - & 'between contact pairs of peptide groups' - write (iout,'(2(a,f5.3/))') - & 'Cutoff on 4-6th order correlation terms: ',cutoff_corr, - & 'Range of quenching the correlation terms:',2*delt_corr - else if (wcorr.gt.0.0d0) then - write (iout,'(/2a/)') 'Hydrogen-bonding correlation ', - & 'between contact pairs of peptide groups' - endif - write (iout,'(a,f8.3)') - & 'Scaling factor of 1,4 SC-p interactions:',scal14 - write (iout,'(a,f8.3)') - & 'General scaling factor of SC-p interactions:',scalscp - endif - r0_corr=cutoff_corr-delt_corr - do i=1,20 - aad(i,1)=scalscp*aad(i,1) - aad(i,2)=scalscp*aad(i,2) - bad(i,1)=scalscp*bad(i,1) - bad(i,2)=scalscp*bad(i,2) - enddo - call rescale_weights(t_bath) - if(me.eq.king.or..not.out1file) - & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, - & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, - & wturn4,wturn6 - 22 format (/'Energy-term weights (scaled):'// - & 'WSCC= ',f10.6,' (SC-SC)'/ - & 'WSCP= ',f10.6,' (SC-p)'/ - & 'WELEC= ',f10.6,' (p-p electr)'/ - & 'WVDWPP= ',f10.6,' (p-p VDW)'/ - & 'WBOND= ',f10.6,' (stretching)'/ - & 'WANG= ',f10.6,' (bending)'/ - & 'WSCLOC= ',f10.6,' (SC local)'/ - & 'WTOR= ',f10.6,' (torsional)'/ - & 'WTORD= ',f10.6,' (double torsional)'/ - & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/ - & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/ - & 'WCORR4= ',f10.6,' (multi-body 4th order)'/ - & 'WCORR5= ',f10.6,' (multi-body 5th order)'/ - & 'WCORR6= ',f10.6,' (multi-body 6th order)'/ - & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/ - & 'WTURN3= ',f10.6,' (turns, 3rd order)'/ - & 'WTURN4= ',f10.6,' (turns, 4th order)'/ - & 'WTURN6= ',f10.6,' (turns, 6th order)') - if(me.eq.king.or..not.out1file) - & write (iout,*) "Reference temperature for weights calculation:", - & temp0 - call reada(weightcard,"D0CM",d0cm,3.78d0) - call reada(weightcard,"AKCM",akcm,15.1d0) - call reada(weightcard,"AKTH",akth,11.0d0) - call reada(weightcard,"AKCT",akct,12.0d0) - call reada(weightcard,"V1SS",v1ss,-1.08d0) - call reada(weightcard,"V2SS",v2ss,7.61d0) - call reada(weightcard,"V3SS",v3ss,13.7d0) - call reada(weightcard,"EBR",ebr,-5.50D0) - dyn_ss=(index(weightcard,'DYN_SS').gt.0) - do i=1,maxres - dyn_ss_mask(i)=.false. - enddo - do i=1,maxres-1 - do j=i+1,maxres - dyn_ssbond_ij(i,j)=1.0d300 - enddo - enddo - call reada(weightcard,"HT",Ht,0.0D0) - if (dyn_ss) then - ss_depth=ebr/wsc-0.25*eps(1,1) - Ht=Ht/wsc-0.25*eps(1,1) - akcm=akcm*wstrain/wsc - akth=akth*wstrain/wsc - akct=akct*wstrain/wsc - v1ss=v1ss*wstrain/wsc - v2ss=v2ss*wstrain/wsc - v3ss=v3ss*wstrain/wsc - else - ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain - endif - - if(me.eq.king.or..not.out1file) then - write (iout,*) "Parameters of the SS-bond potential:" - write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth, - & " AKCT",akct - write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss - write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth - write (iout,*)" HT",Ht - print *,'indpdb=',indpdb,' pdbref=',pdbref - endif - if (indpdb.gt.0 .or. pdbref) then - read(inp,'(a)') pdbfile - if(me.eq.king.or..not.out1file) - & write (iout,'(2a)') 'PDB data will be read from file ', - & pdbfile(:ilen(pdbfile)) - open(ipdbin,file=pdbfile,status='old',err=33) - goto 34 - 33 write (iout,'(a)') 'Error opening PDB file.' - stop - 34 continue -c print *,'Begin reading pdb data' - call readpdb -c print *,'Finished reading pdb data' - if(me.eq.king.or..not.out1file) - & write (iout,'(a,i3,a,i3)')'nsup=',nsup, - & ' nstart_sup=',nstart_sup - do i=1,nres - itype_pdb(i)=itype(i) - enddo - close (ipdbin) - nnt=nstart_sup - nct=nstart_sup+nsup-1 - call contact(.false.,ncont_ref,icont_ref,co) - - if (sideadd) then -C Following 2 lines for diagnostics; comment out if not needed - write (iout,*) "Before sideadd" - call intout - if(me.eq.king.or..not.out1file) - & write(iout,*)'Adding sidechains' - maxsi=1000 - do i=2,nres-1 - iti=itype(i) - if (iti.ne.10) then - nsi=0 - fail=.true. - do while (fail.and.nsi.le.maxsi) - call gen_side(iti,theta(i+1),alph(i),omeg(i),fail) - nsi=nsi+1 - enddo - if(fail) write(iout,*)'Adding sidechain failed for res ', - & i,' after ',nsi,' trials' - endif - enddo -C 10/03/12 Adam: Recalculate coordinates with new side chain positions - call chainbuild - endif -C Following 2 lines for diagnostics; comment out if not needed -c write (iout,*) "After sideadd" -c call intout - endif - if (indpdb.eq.0) then -C Read sequence if not taken from the pdb file. - read (inp,*) nres -c print *,'nres=',nres - if (iscode.gt.0) then - read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres) - else - read (inp,'(20(1x,a3))') (sequence(i),i=1,nres) - endif -C Convert sequence to numeric code - do i=1,nres - itype(i)=rescode(i,sequence(i),iscode) - enddo -C Assign initial virtual bond lengths - do i=2,nres - vbld(i)=vbl - vbld_inv(i)=vblinv - enddo - do i=2,nres-1 - vbld(i+nres)=dsc(itype(i)) - vbld_inv(i+nres)=dsc_inv(itype(i)) -c write (iout,*) "i",i," itype",itype(i), -c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres) - enddo - endif -c print *,nres -c print '(20i4)',(itype(i),i=1,nres) - do i=1,nres -#ifdef PROCOR - if (itype(i).eq.21 .or. itype(i+1).eq.21) then -#else - if (itype(i).eq.21) then -#endif - itel(i)=0 -#ifdef PROCOR - else if (itype(i+1).ne.20) then -#else - else if (itype(i).ne.20) then -#endif - itel(i)=1 - else - itel(i)=2 - endif - enddo - if(me.eq.king.or..not.out1file)then - write (iout,*) "ITEL" - do i=1,nres-1 - write (iout,*) i,itype(i),itel(i) - enddo - print *,'Call Read_Bridge.' - endif - call read_bridge -C 8/13/98 Set limits to generating the dihedral angles - do i=1,nres - phibound(1,i)=-pi - phibound(2,i)=pi - enddo - read (inp,*) ndih_constr - if (ndih_constr.gt.0) then - read (inp,*) ftors - read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr) - if(me.eq.king.or..not.out1file)then - write (iout,*) - & 'There are',ndih_constr,' constraints on phi angles.' - do i=1,ndih_constr - write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i) - enddo - endif - do i=1,ndih_constr - phi0(i)=deg2rad*phi0(i) - drange(i)=deg2rad*drange(i) - enddo - if(me.eq.king.or..not.out1file) - & write (iout,*) 'FTORS',ftors - do i=1,ndih_constr - ii = idih_constr(i) - phibound(1,ii) = phi0(i)-drange(i) - phibound(2,ii) = phi0(i)+drange(i) - enddo - endif - nnt=1 -#ifdef MPI - if (me.eq.king) then -#endif - write (iout,'(a)') 'Boundaries in phi angle sampling:' - do i=1,nres - write (iout,'(a3,i5,2f10.1)') - & restyp(itype(i)),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg - enddo -#ifdef MP - endif -#endif - nct=nres -cd print *,'NNT=',NNT,' NCT=',NCT - if (itype(1).eq.21) nnt=2 - if (itype(nres).eq.21) nct=nct-1 - if (pdbref) then - if(me.eq.king.or..not.out1file) - & write (iout,'(a,i3)') 'nsup=',nsup - nstart_seq=nnt - if (nsup.le.(nct-nnt+1)) then - do i=0,nct-nnt+1-nsup - if (seq_comp(itype(nnt+i),itype_pdb(nstart_sup),nsup)) then - nstart_seq=nnt+i - goto 111 - endif - enddo - write (iout,'(a)') - & 'Error - sequences to be superposed do not match.' - stop - else - do i=0,nsup-(nct-nnt+1) - if (seq_comp(itype(nnt),itype_pdb(nstart_sup+i),nct-nnt+1)) - & then - nstart_sup=nstart_sup+i - nsup=nct-nnt+1 - goto 111 - endif - enddo - write (iout,'(a)') - & 'Error - sequences to be superposed do not match.' - endif - 111 continue - if (nsup.eq.0) nsup=nct-nnt - if (nstart_sup.eq.0) nstart_sup=nnt - if (nstart_seq.eq.0) nstart_seq=nnt - if(me.eq.king.or..not.out1file) - & write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup, - & ' nstart_seq=',nstart_seq - endif -c--- Zscore rms ------- - if (nz_start.eq.0) nz_start=nnt - if (nz_end.eq.0 .and. nsup.gt.0) then - nz_end=nnt+nsup-1 - else if (nz_end.eq.0) then - nz_end=nct - endif - if(me.eq.king.or..not.out1file)then - write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end - write (iout,*) 'IZ_SC=',iz_sc - endif -c---------------------- - call init_int_table - if (refstr) then - if (.not.pdbref) then - call read_angles(inp,*38) - goto 39 - 38 write (iout,'(a)') 'Error reading reference structure.' -#ifdef MPI - call MPI_Finalize(MPI_COMM_WORLD,IERROR) - stop 'Error reading reference structure' -#endif - 39 call chainbuild - call setup_var -czscore call geom_to_var(nvar,coord_exp_zs(1,1)) - nstart_sup=nnt - nstart_seq=nnt - nsup=nct-nnt+1 - do i=1,2*nres - do j=1,3 - cref(j,i)=c(j,i) - enddo - enddo - call contact(.true.,ncont_ref,icont_ref,co) - endif - if(me.eq.king.or..not.out1file) - & write (iout,*) 'Contact order:',co - if (pdbref) then - if(me.eq.king.or..not.out1file) - & write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup - do i=1,ncont_ref - do j=1,2 - icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup - enddo - if(me.eq.king.or..not.out1file) - & write (2,*) i,' ',restyp(itype(icont_ref(1,i))),' ', - & icont_ref(1,i),' ', - & restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i) - enddo - endif - endif -c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup - if (constr_dist.gt.0) then - call read_dist_constr - endif - - - if (constr_homology.gt.0) then - call read_constr_homology - endif - - - if (nhpb.gt.0) call hpb_partition -c write (iout,*) "After read_dist_constr nhpb",nhpb -c call flush(iout) - if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 - & .and. modecalc.ne.8 .and. modecalc.ne.9 .and. - & modecalc.ne.10) then -C If input structure hasn't been supplied from the PDB file read or generate -C initial geometry. - if (iranconf.eq.0 .and. .not. extconf) then - if(me.eq.king.or..not.out1file .and.fg_rank.eq.0) - & write (iout,'(a)') 'Initial geometry will be read in.' - if (read_cart) then - read(inp,'(8f10.5)',end=36,err=36) - & ((c(l,k),l=1,3),k=1,nres), - & ((c(l,k+nres),l=1,3),k=nnt,nct) - call int_from_cart1(.false.) - do i=1,nres-1 - do j=1,3 - dc(j,i)=c(j,i+1)-c(j,i) - dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - dc(j,i+nres)=c(j,i+nres)-c(j,i) - dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres) - enddo - endif - enddo - return - else - call read_angles(inp,*36) - endif - goto 37 - 36 write (iout,'(a)') 'Error reading angle file.' -#ifdef MPI - call mpi_finalize( MPI_COMM_WORLD,IERR ) -#endif - stop 'Error reading angle file.' - 37 continue - else if (extconf) then - if(me.eq.king.or..not.out1file .and. fg_rank.eq.0) - & write (iout,'(a)') 'Extended chain initial geometry.' - do i=3,nres - theta(i)=90d0*deg2rad - enddo - do i=4,nres - phi(i)=180d0*deg2rad - enddo - do i=2,nres-1 - alph(i)=110d0*deg2rad - enddo - do i=2,nres-1 - omeg(i)=-120d0*deg2rad - enddo - else - if(me.eq.king.or..not.out1file) - & write (iout,'(a)') 'Random-generated initial geometry.' - - -#ifdef MPI - if (me.eq.king .or. fg_rank.eq.0 .and. ( - & modecalc.eq.12 .or. modecalc.eq.14) ) then -#endif - do itrial=1,100 - itmp=1 - call gen_rand_conf(itmp,*30) - goto 40 - 30 write (iout,*) 'Failed to generate random conformation', - & ', itrial=',itrial - write (*,*) 'Processor:',me, - & ' Failed to generate random conformation', - & ' itrial=',itrial - call intout - -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif - enddo - write (iout,'(a,i3,a)') 'Processor:',me, - & ' error in generating random conformation.' - write (*,'(a,i3,a)') 'Processor:',me, - & ' error in generating random conformation.' - call flush(iout) -#ifdef MPI - call MPI_Abort(mpi_comm_world,error_msg,ierrcode) - 40 continue - endif -#else - 40 continue -#endif - endif - elseif (modecalc.eq.4) then - read (inp,'(a)') intinname - open (intin,file=intinname,status='old',err=333) - if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0) - & write (iout,'(a)') 'intinname',intinname - write (*,'(a)') 'Processor',myrank,' intinname',intinname - goto 334 - 333 write (iout,'(2a)') 'Error opening angle file ',intinname -#ifdef MPI - call MPI_Finalize(MPI_COMM_WORLD,IERR) -#endif - stop 'Error opening angle file.' - 334 continue - - endif -C Generate distance constraints, if the PDB structure is to be regularized. - if (nthread.gt.0) then - call read_threadbase - endif - call setup_var - if (me.eq.king .or. .not. out1file) - & call intout - if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then - write (iout,'(/a,i3,a)') - & 'The chain contains',ns,' disulfide-bridging cysteines.' - write (iout,'(20i4)') (iss(i),i=1,ns) - if (dyn_ss) then - write(iout,*)"Running with dynamic disulfide-bond formation" - else - write (iout,'(/a/)') 'Pre-formed links are:' - do i=1,nss - i1=ihpb(i)-nres - i2=jhpb(i)-nres - it1=itype(i1) - it2=itype(i2) - write (iout,'(2a,i3,3a,i3,a,3f10.3)') - & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i), - & ebr,forcon(i) - enddo - write (iout,'(a)') - endif - endif - if (ns.gt.0.and.dyn_ss) then - do i=nss+1,nhpb - ihpb(i-nss)=ihpb(i) - jhpb(i-nss)=jhpb(i) - forcon(i-nss)=forcon(i) - dhpb(i-nss)=dhpb(i) - enddo - nhpb=nhpb-nss - nss=0 - call hpb_partition - do i=1,ns - dyn_ss_mask(iss(i))=.true. - enddo - endif - if (i2ndstr.gt.0) call secstrp2dihc -c call geom_to_var(nvar,x) -c call etotal(energia(0)) -c call enerprint(energia(0)) -c call briefout(0,etot) -c stop -cd write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT -cd write (iout,'(a)') 'Variable list:' -cd write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar) -#ifdef MPI - if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file)) - & write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)') - & 'Processor',myrank,': end reading molecular data.' -#endif - return - end -c-------------------------------------------------------------------------- - logical function seq_comp(itypea,itypeb,length) - implicit none - integer length,itypea(length),itypeb(length) - integer i - do i=1,length - if (itypea(i).ne.itypeb(i)) then - seq_comp=.false. - return - endif - enddo - seq_comp=.true. - return - end -c----------------------------------------------------------------------------- - subroutine read_bridge -C Read information about disulfide bridges. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.NAMES' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.DBASE' - include 'COMMON.THREAD' - include 'COMMON.TIME1' - include 'COMMON.SETUP' -C Read bridging residues. - read (inp,*) ns,(iss(i),i=1,ns) - print *,'ns=',ns - if(me.eq.king.or..not.out1file) - & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns) -C Check whether the specified bridging residues are cystines. - do i=1,ns - if (itype(iss(i)).ne.1) then - if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)') - & 'Do you REALLY think that the residue ', - & restyp(itype(iss(i))),i, - & ' can form a disulfide bridge?!!!' - write (*,'(2a,i3,a)') - & 'Do you REALLY think that the residue ', - & restyp(itype(iss(i))),i, - & ' can form a disulfide bridge?!!!' -#ifdef MPI - call MPI_Finalize(MPI_COMM_WORLD,ierror) - stop -#endif - endif - enddo -C Read preformed bridges. - if (ns.gt.0) then - read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss) - if(fg_rank.eq.0) - & write(iout,*)'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss) - if (nss.gt.0) then - nhpb=nss -C Check if the residues involved in bridges are in the specified list of -C bridging residues. - do i=1,nss - do j=1,i-1 - if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j) - & .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then - write (iout,'(a,i3,a)') 'Disulfide pair',i, - & ' contains residues present in other pairs.' - write (*,'(a,i3,a)') 'Disulfide pair',i, - & ' contains residues present in other pairs.' -#ifdef MPI - call MPI_Finalize(MPI_COMM_WORLD,ierror) - stop -#endif - endif - enddo - do j=1,ns - if (ihpb(i).eq.iss(j)) goto 10 - enddo - write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.' - 10 continue - do j=1,ns - if (jhpb(i).eq.iss(j)) goto 20 - enddo - write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.' - 20 continue - dhpb(i)=dbr - forcon(i)=fbr - enddo - do i=1,nss - ihpb(i)=ihpb(i)+nres - jhpb(i)=jhpb(i)+nres - enddo - endif - endif - return - end -c---------------------------------------------------------------------------- - subroutine read_x(kanal,*) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' -c Read coordinates from input -c - read(kanal,'(8f10.5)',end=10,err=10) - & ((c(l,k),l=1,3),k=1,nres), - & ((c(l,k+nres),l=1,3),k=nnt,nct) - do j=1,3 - c(j,nres+1)=c(j,1) - c(j,2*nres)=c(j,nres) - enddo - call int_from_cart1(.false.) - do i=1,nres-1 - do j=1,3 - dc(j,i)=c(j,i+1)-c(j,i) - dc_norm(j,i)=dc(j,i)*vbld_inv(i+1) - enddo - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - dc(j,i+nres)=c(j,i+nres)-c(j,i) - dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres) - enddo - endif - enddo - - return - 10 return1 - end -c---------------------------------------------------------------------------- - subroutine read_threadbase - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.NAMES' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.DBASE' - include 'COMMON.THREAD' - include 'COMMON.TIME1' -C Read pattern database for threading. - read (icbase,*) nseq - do i=1,nseq - read (icbase,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i), - & nres_base(2,i),nres_base(3,i) - read (icbase,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1, - & nres_base(1,i)) -c write (iout,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i), -c & nres_base(2,i),nres_base(3,i) -c write (iout,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1, -c & nres_base(1,i)) - enddo - close (icbase) - if (weidis.eq.0.0D0) weidis=0.1D0 - do i=nnt,nct - do j=i+2,nct - nhpb=nhpb+1 - ihpb(nhpb)=i - jhpb(nhpb)=j - forcon(nhpb)=weidis - enddo - enddo - read (inp,*) nexcl,(iexam(1,i),iexam(2,i),i=1,nexcl) - write (iout,'(a,i5)') 'nexcl: ',nexcl - write (iout,'(2i5)') (iexam(1,i),iexam(2,i),i=1,nexcl) - return - end -c------------------------------------------------------------------------------ - subroutine setup_var - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.NAMES' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.DBASE' - include 'COMMON.THREAD' - include 'COMMON.TIME1' -C Set up variable list. - ntheta=nres-2 - nphi=nres-3 - nvar=ntheta+nphi - nside=0 - do i=2,nres-1 - if (itype(i).ne.10) then - nside=nside+1 - ialph(i,1)=nvar+nside - ialph(nside,2)=i - endif - enddo - if (indphi.gt.0) then - nvar=nphi - else if (indback.gt.0) then - nvar=nphi+ntheta - else - nvar=nvar+2*nside - endif -cd write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1) - return - end -c---------------------------------------------------------------------------- - subroutine gen_dist_constr -C Generate CA distance constraints. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.LOCAL' - include 'COMMON.NAMES' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.DBASE' - include 'COMMON.THREAD' - include 'COMMON.TIME1' - dimension itype_pdb(maxres) - common /pizda/ itype_pdb - character*2 iden -cd print *,'gen_dist_constr: nnt=',nnt,' nct=',nct -cd write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct, -cd & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq, -cd & ' nsup',nsup - do i=nstart_sup,nstart_sup+nsup-1 -cd write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)), -cd & ' seq_pdb', restyp(itype_pdb(i)) - do j=i+2,nstart_sup+nsup-1 - nhpb=nhpb+1 - ihpb(nhpb)=i+nstart_seq-nstart_sup - jhpb(nhpb)=j+nstart_seq-nstart_sup - forcon(nhpb)=weidis - dhpb(nhpb)=dist(i,j) - enddo - enddo -cd write (iout,'(a)') 'Distance constraints:' -cd do i=nss+1,nhpb -cd ii=ihpb(i) -cd jj=jhpb(i) -cd iden='CA' -cd if (ii.gt.nres) then -cd iden='SC' -cd ii=ii-nres -cd jj=jj-nres -cd endif -cd write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)') -cd & restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj, -cd & dhpb(i),forcon(i) -cd enddo - return - end -c---------------------------------------------------------------------------- - subroutine map_read - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MAP' - include 'COMMON.IOUNITS' - character*3 angid(4) /'THE','PHI','ALP','OME'/ - character*80 mapcard,ucase - do imap=1,nmap - read (inp,'(a)') mapcard - mapcard=ucase(mapcard) - if (index(mapcard,'PHI').gt.0) then - kang(imap)=1 - else if (index(mapcard,'THE').gt.0) then - kang(imap)=2 - else if (index(mapcard,'ALP').gt.0) then - kang(imap)=3 - else if (index(mapcard,'OME').gt.0) then - kang(imap)=4 - else - write(iout,'(a)')'Error - illegal variable spec in MAP card.' - stop 'Error - illegal variable spec in MAP card.' - endif - call readi (mapcard,'RES1',res1(imap),0) - call readi (mapcard,'RES2',res2(imap),0) - if (res1(imap).eq.0) then - res1(imap)=res2(imap) - else if (res2(imap).eq.0) then - res2(imap)=res1(imap) - endif - if(res1(imap)*res2(imap).eq.0 .or. res1(imap).gt.res2(imap))then - write (iout,'(a)') - & 'Error - illegal definition of variable group in MAP.' - stop 'Error - illegal definition of variable group in MAP.' - endif - call reada(mapcard,'FROM',ang_from(imap),0.0D0) - call reada(mapcard,'TO',ang_to(imap),0.0D0) - call readi(mapcard,'NSTEP',nstep(imap),0) - if (ang_from(imap).eq.ang_to(imap) .or. nstep(imap).eq.0) then - write (iout,'(a)') - & 'Illegal boundary and/or step size specification in MAP.' - stop 'Illegal boundary and/or step size specification in MAP.' - endif - enddo ! imap - return - end -c---------------------------------------------------------------------------- -csa subroutine csaread -csa implicit real*8 (a-h,o-z) -csa include 'DIMENSIONS' -csa include 'COMMON.IOUNITS' -csa include 'COMMON.GEO' -csa include 'COMMON.CSA' -csa include 'COMMON.BANK' -csa include 'COMMON.CONTROL' -csa character*80 ucase -csa character*620 mcmcard -csa call card_concat(mcmcard) -csa -csa call readi(mcmcard,'NCONF',nconf,50) -csa call readi(mcmcard,'NADD',nadd,0) -csa call readi(mcmcard,'JSTART',jstart,1) -csa call readi(mcmcard,'JEND',jend,1) -csa call readi(mcmcard,'NSTMAX',nstmax,500000) -csa call readi(mcmcard,'N0',n0,1) -csa call readi(mcmcard,'N1',n1,6) -csa call readi(mcmcard,'N2',n2,4) -csa call readi(mcmcard,'N3',n3,0) -csa call readi(mcmcard,'N4',n4,0) -csa call readi(mcmcard,'N5',n5,0) -csa call readi(mcmcard,'N6',n6,10) -csa call readi(mcmcard,'N7',n7,0) -csa call readi(mcmcard,'N8',n8,0) -csa call readi(mcmcard,'N9',n9,0) -csa call readi(mcmcard,'N14',n14,0) -csa call readi(mcmcard,'N15',n15,0) -csa call readi(mcmcard,'N16',n16,0) -csa call readi(mcmcard,'N17',n17,0) -csa call readi(mcmcard,'N18',n18,0) -csa -csa vdisulf=(index(mcmcard,'DYNSS').gt.0) -csa -csa call readi(mcmcard,'NDIFF',ndiff,2) -csa call reada(mcmcard,'DIFFCUT',diffcut,0.0d0) -csa call readi(mcmcard,'IS1',is1,1) -csa call readi(mcmcard,'IS2',is2,8) -csa call readi(mcmcard,'NRAN0',nran0,4) -csa call readi(mcmcard,'NRAN1',nran1,2) -csa call readi(mcmcard,'IRR',irr,1) -csa call readi(mcmcard,'NSEED',nseed,20) -csa call readi(mcmcard,'NTOTAL',ntotal,10000) -csa call reada(mcmcard,'CUT1',cut1,2.0d0) -csa call reada(mcmcard,'CUT2',cut2,5.0d0) -csa call reada(mcmcard,'ESTOP',estop,-3000.0d0) -csa call readi(mcmcard,'ICMAX',icmax,3) -csa call readi(mcmcard,'IRESTART',irestart,0) -csac!bankt call readi(mcmcard,'NBANKTM',ntbankm,0) -csa ntbankm=0 -csac!bankt -csa call reada(mcmcard,'DELE',dele,20.0d0) -csa call reada(mcmcard,'DIFCUT',difcut,720.0d0) -csa call readi(mcmcard,'IREF',iref,0) -csa call reada(mcmcard,'RMSCUT',rmscut,4.0d0) -csa call reada(mcmcard,'PNCCUT',pnccut,0.5d0) -csa call readi(mcmcard,'NCONF_IN',nconf_in,0) -csa call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0) -csa write (iout,*) "NCONF_IN",nconf_in -csa return -csa end -c---------------------------------------------------------------------------- -cfmc subroutine mcmfread -cfmc implicit real*8 (a-h,o-z) -cfmc include 'DIMENSIONS' -cfmc include 'COMMON.MCMF' -cfmc include 'COMMON.IOUNITS' -cfmc include 'COMMON.GEO' -cfmc character*80 ucase -cfmc character*620 mcmcard -cfmc call card_concat(mcmcard) -cfmc -cfmc call readi(mcmcard,'MAXRANT',maxrant,1000) -cfmc write(iout,*)'MAXRANT=',maxrant -cfmc call readi(mcmcard,'MAXFAM',maxfam,maxfam_p) -cfmc write(iout,*)'MAXFAM=',maxfam -cfmc call readi(mcmcard,'NNET1',nnet1,5) -cfmc write(iout,*)'NNET1=',nnet1 -cfmc call readi(mcmcard,'NNET2',nnet2,4) -cfmc write(iout,*)'NNET2=',nnet2 -cfmc call readi(mcmcard,'NNET3',nnet3,4) -cfmc write(iout,*)'NNET3=',nnet3 -cfmc call readi(mcmcard,'ILASTT',ilastt,0) -cfmc write(iout,*)'ILASTT=',ilastt -cfmc call readi(mcmcard,'MAXSTR',maxstr,maxstr_mcmf) -cfmc write(iout,*)'MAXSTR=',maxstr -cfmc maxstr_f=maxstr/maxfam -cfmc write(iout,*)'MAXSTR_F=',maxstr_f -cfmc call readi(mcmcard,'NMCMF',nmcmf,10) -cfmc write(iout,*)'NMCMF=',nmcmf -cfmc call readi(mcmcard,'IFOCUS',ifocus,nmcmf) -cfmc write(iout,*)'IFOCUS=',ifocus -cfmc call readi(mcmcard,'NLOCMCMF',nlocmcmf,1000) -cfmc write(iout,*)'NLOCMCMF=',nlocmcmf -cfmc call readi(mcmcard,'INTPRT',intprt,1000) -cfmc write(iout,*)'INTPRT=',intprt -cfmc call readi(mcmcard,'IPRT',iprt,100) -cfmc write(iout,*)'IPRT=',iprt -cfmc call readi(mcmcard,'IMAXTR',imaxtr,100) -cfmc write(iout,*)'IMAXTR=',imaxtr -cfmc call readi(mcmcard,'MAXEVEN',maxeven,1000) -cfmc write(iout,*)'MAXEVEN=',maxeven -cfmc call readi(mcmcard,'MAXEVEN1',maxeven1,3) -cfmc write(iout,*)'MAXEVEN1=',maxeven1 -cfmc call readi(mcmcard,'INIMIN',inimin,200) -cfmc write(iout,*)'INIMIN=',inimin -cfmc call readi(mcmcard,'NSTEPMCMF',nstepmcmf,10) -cfmc write(iout,*)'NSTEPMCMF=',nstepmcmf -cfmc call readi(mcmcard,'NTHREAD',nthread,5) -cfmc write(iout,*)'NTHREAD=',nthread -cfmc call readi(mcmcard,'MAXSTEPMCMF',maxstepmcmf,2500) -cfmc write(iout,*)'MAXSTEPMCMF=',maxstepmcmf -cfmc call readi(mcmcard,'MAXPERT',maxpert,9) -cfmc write(iout,*)'MAXPERT=',maxpert -cfmc call readi(mcmcard,'IRMSD',irmsd,1) -cfmc write(iout,*)'IRMSD=',irmsd -cfmc call reada(mcmcard,'DENEMIN',denemin,0.01D0) -cfmc write(iout,*)'DENEMIN=',denemin -cfmc call reada(mcmcard,'RCUT1S',rcut1s,3.5D0) -cfmc write(iout,*)'RCUT1S=',rcut1s -cfmc call reada(mcmcard,'RCUT1E',rcut1e,2.0D0) -cfmc write(iout,*)'RCUT1E=',rcut1e -cfmc call reada(mcmcard,'RCUT2S',rcut2s,0.5D0) -cfmc write(iout,*)'RCUT2S=',rcut2s -cfmc call reada(mcmcard,'RCUT2E',rcut2e,0.1D0) -cfmc write(iout,*)'RCUT2E=',rcut2e -cfmc call reada(mcmcard,'DPERT1',d_pert1,180.0D0) -cfmc write(iout,*)'DPERT1=',d_pert1 -cfmc call reada(mcmcard,'DPERT1A',d_pert1a,180.0D0) -cfmc write(iout,*)'DPERT1A=',d_pert1a -cfmc call reada(mcmcard,'DPERT2',d_pert2,90.0D0) -cfmc write(iout,*)'DPERT2=',d_pert2 -cfmc call reada(mcmcard,'DPERT2A',d_pert2a,45.0D0) -cfmc write(iout,*)'DPERT2A=',d_pert2a -cfmc call reada(mcmcard,'DPERT2B',d_pert2b,90.0D0) -cfmc write(iout,*)'DPERT2B=',d_pert2b -cfmc call reada(mcmcard,'DPERT2C',d_pert2c,60.0D0) -cfmc write(iout,*)'DPERT2C=',d_pert2c -cfmc d_pert1=deg2rad*d_pert1 -cfmc d_pert1a=deg2rad*d_pert1a -cfmc d_pert2=deg2rad*d_pert2 -cfmc d_pert2a=deg2rad*d_pert2a -cfmc d_pert2b=deg2rad*d_pert2b -cfmc d_pert2c=deg2rad*d_pert2c -cfmc call reada(mcmcard,'KT_MCMF1',kt_mcmf1,1.0D0) -cfmc write(iout,*)'KT_MCMF1=',kt_mcmf1 -cfmc call reada(mcmcard,'KT_MCMF2',kt_mcmf2,1.0D0) -cfmc write(iout,*)'KT_MCMF2=',kt_mcmf2 -cfmc call reada(mcmcard,'DKT_MCMF1',dkt_mcmf1,10.0D0) -cfmc write(iout,*)'DKT_MCMF1=',dkt_mcmf1 -cfmc call reada(mcmcard,'DKT_MCMF2',dkt_mcmf2,1.0D0) -cfmc write(iout,*)'DKT_MCMF2=',dkt_mcmf2 -cfmc call reada(mcmcard,'RCUTINI',rcutini,3.5D0) -cfmc write(iout,*)'RCUTINI=',rcutini -cfmc call reada(mcmcard,'GRAT',grat,0.5D0) -cfmc write(iout,*)'GRAT=',grat -cfmc call reada(mcmcard,'BIAS_MCMF',bias_mcmf,0.0D0) -cfmc write(iout,*)'BIAS_MCMF=',bias_mcmf -cfmc -cfmc return -cfmc end -c---------------------------------------------------------------------------- - subroutine mcmread - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MCM' - include 'COMMON.MCE' - include 'COMMON.IOUNITS' - character*80 ucase - character*320 mcmcard - call card_concat(mcmcard) - call readi(mcmcard,'MAXACC',maxacc,100) - call readi(mcmcard,'MAX_MCM_IT',max_mcm_it,10000) - call readi(mcmcard,'MAXTRIAL',maxtrial,100) - call readi(mcmcard,'MAXTRIAL_ITER',maxtrial_iter,1000) - call readi(mcmcard,'MAXREPM',maxrepm,200) - call reada(mcmcard,'RANFRACT',RanFract,0.5D0) - call reada(mcmcard,'POOL_FRACT',pool_fraction,0.01D0) - call reada(mcmcard,'OVERLAP',overlap_cut,1.0D3) - call reada(mcmcard,'E_UP',e_up,5.0D0) - call reada(mcmcard,'DELTE',delte,0.1D0) - call readi(mcmcard,'NSWEEP',nsweep,5) - call readi(mcmcard,'NSTEPH',nsteph,0) - call readi(mcmcard,'NSTEPC',nstepc,0) - call reada(mcmcard,'TMIN',tmin,298.0D0) - call reada(mcmcard,'TMAX',tmax,298.0D0) - call readi(mcmcard,'NWINDOW',nwindow,0) - call readi(mcmcard,'PRINT_MC',print_mc,0) - print_stat=(index(mcmcard,'NO_PRINT_STAT').le.0) - print_int=(index(mcmcard,'NO_PRINT_INT').le.0) - ent_read=(index(mcmcard,'ENT_READ').gt.0) - call readi(mcmcard,'SAVE_FREQ',save_frequency,1000) - call readi(mcmcard,'MESSAGE_FREQ',message_frequency,1000) - call readi(mcmcard,'POOL_READ_FREQ',pool_read_freq,5000) - call readi(mcmcard,'POOL_SAVE_FREQ',pool_save_freq,1000) - call readi(mcmcard,'PRINT_FREQ',print_freq,1000) - if (nwindow.gt.0) then - read (inp,*) (winstart(i),winend(i),i=1,nwindow) - do i=1,nwindow - winlen(i)=winend(i)-winstart(i)+1 - enddo - endif - if (tmax.lt.tmin) tmax=tmin - if (tmax.eq.tmin) then - nstepc=0 - nsteph=0 - endif - if (nstepc.gt.0 .and. nsteph.gt.0) then - tsteph=(tmax/tmin)**(1.0D0/(nsteph+0.0D0)) - tstepc=(tmax/tmin)**(1.0D0/(nstepc+0.0D0)) - endif -C Probabilities of different move types - sumpro_type(0)=0.0D0 - call reada(mcmcard,'MULTI_BOND',sumpro_type(1),1.0d0) - call reada(mcmcard,'ONE_ANGLE' ,sumpro_type(2),2.0d0) - sumpro_type(2)=sumpro_type(1)+sumpro_type(2) - call reada(mcmcard,'THETA' ,sumpro_type(3),0.0d0) - sumpro_type(3)=sumpro_type(2)+sumpro_type(3) - call reada(mcmcard,'SIDE_CHAIN',sumpro_type(4),0.5d0) - sumpro_type(4)=sumpro_type(3)+sumpro_type(4) - do i=1,MaxMoveType - print *,'i',i,' sumprotype',sumpro_type(i) - sumpro_type(i)=sumpro_type(i)/sumpro_type(MaxMoveType) - print *,'i',i,' sumprotype',sumpro_type(i) - enddo - return - end -c---------------------------------------------------------------------------- - subroutine read_minim - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MINIM' - include 'COMMON.IOUNITS' - character*80 ucase - character*320 minimcard - call card_concat(minimcard) - call readi(minimcard,'MAXMIN',maxmin,2000) - call readi(minimcard,'MAXFUN',maxfun,5000) - call readi(minimcard,'MINMIN',minmin,maxmin) - call readi(minimcard,'MINFUN',minfun,maxmin) - call reada(minimcard,'TOLF',tolf,1.0D-2) - call reada(minimcard,'RTOLF',rtolf,1.0D-4) - print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1) - print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1) - print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1) - write (iout,'(/80(1h*)/20x,a/80(1h*))') - & 'Options in energy minimization:' - write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') - & 'MaxMin:',MaxMin,' MaxFun:',MaxFun, - & 'MinMin:',MinMin,' MinFun:',MinFun, - & ' TolF:',TolF,' RTolF:',RTolF - return - end -c---------------------------------------------------------------------------- - subroutine read_angles(kanal,*) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' -c Read angles from input -c - read (kanal,*,err=10,end=10) (theta(i),i=3,nres) - read (kanal,*,err=10,end=10) (phi(i),i=4,nres) - read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1) - read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1) - - do i=1,nres -c 9/7/01 avoid 180 deg valence angle - if (theta(i).gt.179.99d0) theta(i)=179.99d0 -c - theta(i)=deg2rad*theta(i) - phi(i)=deg2rad*phi(i) - alph(i)=deg2rad*alph(i) - omeg(i)=deg2rad*omeg(i) - enddo - return - 10 return1 - end -c---------------------------------------------------------------------------- - subroutine reada(rekord,lancuch,wartosc,default) - implicit none - character*(*) rekord,lancuch - double precision wartosc,default - integer ilen,iread - external ilen - iread=index(rekord,lancuch) - if (iread.eq.0) then - wartosc=default - return - endif - iread=iread+ilen(lancuch)+1 - read (rekord(iread:),*,err=10,end=10) wartosc - return - 10 wartosc=default - return - end -c---------------------------------------------------------------------------- - subroutine readi(rekord,lancuch,wartosc,default) - implicit none - character*(*) rekord,lancuch - integer wartosc,default - integer ilen,iread - external ilen - iread=index(rekord,lancuch) - if (iread.eq.0) then - wartosc=default - return - endif - iread=iread+ilen(lancuch)+1 - read (rekord(iread:),*,err=10,end=10) wartosc - return - 10 wartosc=default - return - end -c---------------------------------------------------------------------------- - subroutine multreadi(rekord,lancuch,tablica,dim,default) - implicit none - integer dim,i - integer tablica(dim),default - character*(*) rekord,lancuch - character*80 aux - integer ilen,iread - external ilen - do i=1,dim - tablica(i)=default - enddo - iread=index(rekord,lancuch(:ilen(lancuch))//"=") - if (iread.eq.0) return - iread=iread+ilen(lancuch)+1 - read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim) - 10 return - end -c---------------------------------------------------------------------------- - subroutine multreada(rekord,lancuch,tablica,dim,default) - implicit none - integer dim,i - double precision tablica(dim),default - character*(*) rekord,lancuch - character*80 aux - integer ilen,iread - external ilen - do i=1,dim - tablica(i)=default - enddo - iread=index(rekord,lancuch(:ilen(lancuch))//"=") - if (iread.eq.0) return - iread=iread+ilen(lancuch)+1 - read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim) - 10 return - end -c---------------------------------------------------------------------------- - subroutine openunits - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - character*16 form,nodename - integer nodelen -#endif - include 'COMMON.SETUP' - include 'COMMON.IOUNITS' - include 'COMMON.MD' - include 'COMMON.CONTROL' - integer lenpre,lenpot,ilen,lentmp - external ilen - character*3 out1file_text,ucase - character*3 ll - external ucase -c print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits" - call getenv_loc("PREFIX",prefix) - pref_orig = prefix - call getenv_loc("POT",pot) - call getenv_loc("DIRTMP",tmpdir) - call getenv_loc("CURDIR",curdir) - call getenv_loc("OUT1FILE",out1file_text) -c print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV" - out1file_text=ucase(out1file_text) - if (out1file_text(1:1).eq."Y") then - out1file=.true. - else - out1file=fg_rank.gt.0 - endif - lenpre=ilen(prefix) - lenpot=ilen(pot) - lentmp=ilen(tmpdir) - if (lentmp.gt.0) then - write (*,'(80(1h!))') - write (*,'(a,19x,a,19x,a)') "!"," A T T E N T I O N ","!" - write (*,'(80(1h!))') - write (*,*)"All output files will be on node /tmp directory." -#ifdef MPI - call MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR ) - if (me.eq.king) then - write (*,*) "The master node is ",nodename - else if (fg_rank.eq.0) then - write (*,*) "I am the CG slave node ",nodename - else - write (*,*) "I am the FG slave node ",nodename - endif -#endif - PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre) - lenpre = lentmp+lenpre+1 - endif - entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr' -C Get the names and open the input files -#if defined(WINIFL) || defined(WINPGI) - open(1,file=pref_orig(:ilen(pref_orig))// - & '.inp',status='old',readonly,shared) - open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') -C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') -C Get parameter filenames and open the parameter files. - call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old',readonly,shared) - call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old',readonly,shared) -#ifndef CRYST_THETA - call getenv_loc('THETPARPDB',thetname_pdb) - open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared) -#endif - call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old',readonly,shared) -#ifndef CRYST_SC - call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared) -#endif - call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old',readonly,shared) - call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old',readonly,shared) - call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old',readonly,shared) - call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old',readonly,shared) - call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old',readonly,shared) -#elif (defined CRAY) || (defined AIX) - open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', - & action='read') -c print *,"Processor",myrank," opened file 1" - open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') -c print *,"Processor",myrank," opened file 9" -C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') -C Get parameter filenames and open the parameter files. - call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old',action='read') -c print *,"Processor",myrank," opened file IBOND" - call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old',action='read') -c print *,"Processor",myrank," opened file ITHEP" -#ifndef CRYST_THETA - call getenv_loc('THETPARPDB',thetname_pdb) - open (ithep_pdb,file=thetname_pdb,status='old',action='read') -#endif - call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old',action='read') -c print *,"Processor",myrank," opened file IROTAM" -#ifndef CRYST_SC - call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old',action='read') -#endif - call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old',action='read') -c print *,"Processor",myrank," opened file ITORP" - call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old',action='read') -c print *,"Processor",myrank," opened file ITORDP" - call getenv_loc('SCCORPAR',sccorname) - open (isccor,file=sccorname,status='old',action='read') -c print *,"Processor",myrank," opened file ISCCOR" - call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old',action='read') -c print *,"Processor",myrank," opened file IFOURIER" - call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old',action='read') -c print *,"Processor",myrank," opened file IELEP" - call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old',action='read') -c print *,"Processor",myrank," opened file ISIDEP" -c print *,"Processor",myrank," opened parameter files" -#elif (defined G77) - open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old') - open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') -C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') -C Get parameter filenames and open the parameter files. - call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old') - call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old') -#ifndef CRYST_THETA - call getenv_loc('THETPARPDB',thetname_pdb) - open (ithep_pdb,file=thetname_pdb,status='old') -#endif - call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old') -#ifndef CRYST_SC - call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old') -#endif - call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old') - call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old') - call getenv_loc('SCCORPAR',sccorname) - open (isccor,file=sccorname,status='old') - call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old') - call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old') - call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old') -#else - open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', - &action='read') - open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') -C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') -C Get parameter filenames and open the parameter files. - call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old',action='read') - call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old',action='read') -#ifndef CRYST_THETA - call getenv_loc('THETPARPDB',thetname_pdb) - print *,"thetname_pdb ",thetname_pdb - open (ithep_pdb,file=thetname_pdb,status='old',action='read') - print *,ithep_pdb," opened" -#endif - call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old',action='read') -#ifndef CRYST_SC - call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old',action='read') -#endif - call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old',action='read') - call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old',action='read') - call getenv_loc('SCCORPAR',sccorname) - open (isccor,file=sccorname,status='old',action='read') - call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old',action='read') - call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old',action='read') - call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old',action='read') -#endif -#ifndef OLDSCP -C -C 8/9/01 In the newest version SCp interaction constants are read from a file -C Use -DOLDSCP to use hard-coded constants instead. -C - call getenv_loc('SCPPAR',scpname) -#if defined(WINIFL) || defined(WINPGI) - open (iscpp,file=scpname,status='old',readonly,shared) -#elif (defined CRAY) || (defined AIX) - open (iscpp,file=scpname,status='old',action='read') -#elif (defined G77) - open (iscpp,file=scpname,status='old') -#else - open (iscpp,file=scpname,status='old',action='read') -#endif -#endif - call getenv_loc('PATTERN',patname) -#if defined(WINIFL) || defined(WINPGI) - open (icbase,file=patname,status='old',readonly,shared) -#elif (defined CRAY) || (defined AIX) - open (icbase,file=patname,status='old',action='read') -#elif (defined G77) - open (icbase,file=patname,status='old') -#else - open (icbase,file=patname,status='old',action='read') -#endif -#ifdef MPI -C Open output file only for CG processes -c print *,"Processor",myrank," fg_rank",fg_rank - if (fg_rank.eq.0) then - - if (nodes.eq.1) then - npos=3 - else - npos = dlog10(dfloat(nodes-1))+1 - endif - if (npos.lt.3) npos=3 - write (liczba,'(i1)') npos - form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba)) - & //')' - write (liczba,form) me - outname=prefix(:lenpre)//'.out_'//pot(:lenpot)// - & liczba(:ilen(liczba)) - intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba)) - & //'.int' - pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba)) - & //'.pdb' - mol2name=prefix(:lenpre)//'_'//pot(:lenpot)// - & liczba(:ilen(liczba))//'.mol2' - statname=prefix(:lenpre)//'_'//pot(:lenpot)// - & liczba(:ilen(liczba))//'.stat' - if (lentmp.gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot) - & //liczba(:ilen(liczba))//'.stat') - rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba)) - & //'.rst' - if(usampl) then - qname=prefix(:lenpre)//'_'//pot(:lenpot)// - & liczba(:ilen(liczba))//'.const' - endif - - endif -#else - outname=prefix(:lenpre)//'.out_'//pot(:lenpot) - intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int' - pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb' - mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2' - statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat' - if (lentmp.gt.0) - & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot) - & //'.stat') - rest2name=prefix(:ilen(prefix))//'.rst' - if(usampl) then - qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const' - endif -#endif -#if defined(AIX) || defined(PGI) - if (me.eq.king .or. .not. out1file) - & open(iout,file=outname,status='unknown') -c#define DEBUG -#ifdef DEBUG - if (fg_rank.gt.0) then - write (liczba,'(i3.3)') myrank/nfgtasks - write (ll,'(bz,i3.3)') fg_rank - open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll, - & status='unknown') - endif -#endif -c#undef DEBUG - if(me.eq.king) then - open(igeom,file=intname,status='unknown',position='append') - open(ipdb,file=pdbname,status='unknown') - open(imol2,file=mol2name,status='unknown') - open(istat,file=statname,status='unknown',position='append') - else -c1out open(iout,file=outname,status='unknown') - endif -#else - if (me.eq.king .or. .not.out1file) - & open(iout,file=outname,status='unknown') -c#define DEBUG -#ifdef DEBUG - if (fg_rank.gt.0) then - print "Processor",fg_rank," opening output file" - write (liczba,'(i3.3)') myrank/nfgtasks - write (ll,'(bz,i3.3)') fg_rank - open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll, - & status='unknown') - endif -#endif -c#undef DEBUG - if(me.eq.king) then - open(igeom,file=intname,status='unknown',access='append') - open(ipdb,file=pdbname,status='unknown') - open(imol2,file=mol2name,status='unknown') - open(istat,file=statname,status='unknown',access='append') - else -c1out open(iout,file=outname,status='unknown') - endif -#endif -csa csa_rbank=prefix(:lenpre)//'.CSA.rbank' -csa csa_seed=prefix(:lenpre)//'.CSA.seed' -csa csa_history=prefix(:lenpre)//'.CSA.history' -csa csa_bank=prefix(:lenpre)//'.CSA.bank' -csa csa_bank1=prefix(:lenpre)//'.CSA.bank1' -csa csa_alpha=prefix(:lenpre)//'.CSA.alpha' -csa csa_alpha1=prefix(:lenpre)//'.CSA.alpha1' -csac!bankt csa_bankt=prefix(:lenpre)//'.CSA.bankt' -csa csa_int=prefix(:lenpre)//'.int' -csa csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized' -csa csa_native_int=prefix(:lenpre)//'.CSA.native.int' -csa csa_in=prefix(:lenpre)//'.CSA.in' -c print *,"Processor",myrank,"fg_rank",fg_rank," opened files" -C Write file names - if (me.eq.king)then - write (iout,'(80(1h-))') - write (iout,'(30x,a)') "FILE ASSIGNMENT" - write (iout,'(80(1h-))') - write (iout,*) "Input file : ", - & pref_orig(:ilen(pref_orig))//'.inp' - write (iout,*) "Output file : ", - & outname(:ilen(outname)) - write (iout,*) - write (iout,*) "Sidechain potential file : ", - & sidename(:ilen(sidename)) -#ifndef OLDSCP - write (iout,*) "SCp potential file : ", - & scpname(:ilen(scpname)) -#endif - write (iout,*) "Electrostatic potential file : ", - & elename(:ilen(elename)) - write (iout,*) "Cumulant coefficient file : ", - & fouriername(:ilen(fouriername)) - write (iout,*) "Torsional parameter file : ", - & torname(:ilen(torname)) - write (iout,*) "Double torsional parameter file : ", - & tordname(:ilen(tordname)) - write (iout,*) "SCCOR parameter file : ", - & sccorname(:ilen(sccorname)) - write (iout,*) "Bond & inertia constant file : ", - & bondname(:ilen(bondname)) - write (iout,*) "Bending parameter file : ", - & thetname(:ilen(thetname)) - write (iout,*) "Rotamer parameter file : ", - & rotname(:ilen(rotname)) - write (iout,*) "Threading database : ", - & patname(:ilen(patname)) - if (lentmp.ne.0) - &write (iout,*)" DIRTMP : ", - & tmpdir(:lentmp) - write (iout,'(80(1h-))') - endif - return - end -c---------------------------------------------------------------------------- - subroutine card_concat(card) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - character*(*) card - character*80 karta,ucase - external ilen - read (inp,'(a)') karta - karta=ucase(karta) - card=' ' - do while (karta(80:80).eq.'&') - card=card(:ilen(card)+1)//karta(:79) - read (inp,'(a)') karta - karta=ucase(karta) - enddo - card=card(:ilen(card)+1)//karta - return - end -c---------------------------------------------------------------------------------- - subroutine readrst - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.MD' - open(irest2,file=rest2name,status='unknown') - read(irest2,*) totT,EK,potE,totE,t_bath - do i=1,2*nres - read(irest2,'(3e15.5)') (d_t(j,i),j=1,3) - enddo - do i=1,2*nres - read(irest2,'(3e15.5)') (dc(j,i),j=1,3) - enddo - if(usampl) then - read (irest2,*) iset - endif - close(irest2) - return - end -c--------------------------------------------------------------------------------- - subroutine read_fragments - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.MD' - include 'COMMON.CONTROL' - read(inp,*) nset,nfrag,npair,nfrag_back - if(me.eq.king.or..not.out1file) - & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair, - & " nfrag_back",nfrag_back - do iset=1,nset - read(inp,*) mset(iset) - do i=1,nfrag - read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset), - & qinfrag(i,iset) - if(me.eq.king.or..not.out1file) - & write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset), - & ifrag(2,i,iset), qinfrag(i,iset) - enddo - do i=1,npair - read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset), - & qinpair(i,iset) - if(me.eq.king.or..not.out1file) - & write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset), - & ipair(2,i,iset), qinpair(i,iset) - enddo - do i=1,nfrag_back - read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset), - & wfrag_back(3,i,iset), - & ifrag_back(1,i,iset),ifrag_back(2,i,iset) - if(me.eq.king.or..not.out1file) - & write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset), - & wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset) - enddo - enddo - return - end -c------------------------------------------------------------------------------- - subroutine read_dist_constr - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.SBRIDGE' - integer ifrag_(2,100),ipair_(2,100) - double precision wfrag_(100),wpair_(100) - character*500 controlcard -c write (iout,*) "Calling read_dist_constr" -c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup -c call flush(iout) - call card_concat(controlcard) - call readi(controlcard,"NFRAG",nfrag_,0) - call readi(controlcard,"NPAIR",npair_,0) - call readi(controlcard,"NDIST",ndist_,0) - call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) - call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0) - call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0) - call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0) - call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0) -c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_ -c write (iout,*) "IFRAG" -c do i=1,nfrag_ -c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i) -c enddo -c write (iout,*) "IPAIR" -c do i=1,npair_ -c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i) -c enddo - if (.not.refstr .and. nfrag.gt.0) then - write (iout,*) - & "ERROR: no reference structure to compute distance restraints" - write (iout,*) - & "Restraints must be specified explicitly (NDIST=number)" - stop - endif - if (nfrag.lt.2 .and. npair.gt.0) then - write (iout,*) "ERROR: Less than 2 fragments specified", - & " but distance restraints between pairs requested" - stop - endif - call flush(iout) - do i=1,nfrag_ - if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup - if (ifrag_(2,i).gt.nstart_sup+nsup-1) - & ifrag_(2,i)=nstart_sup+nsup-1 -c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i) - call flush(iout) - if (wfrag_(i).gt.0.0d0) then - do j=ifrag_(1,i),ifrag_(2,i)-1 - do k=j+1,ifrag_(2,i) -c write (iout,*) "j",j," k",k - ddjk=dist(j,k) - if (constr_dist.eq.1) then - nhpb=nhpb+1 - ihpb(nhpb)=j - jhpb(nhpb)=k - dhpb(nhpb)=ddjk - forcon(nhpb)=wfrag_(i) - else if (constr_dist.eq.2) then - if (ddjk.le.dist_cut) then - nhpb=nhpb+1 - ihpb(nhpb)=j - jhpb(nhpb)=k - dhpb(nhpb)=ddjk - forcon(nhpb)=wfrag_(i) - endif - else - nhpb=nhpb+1 - ihpb(nhpb)=j - jhpb(nhpb)=k - dhpb(nhpb)=ddjk - forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2) - endif -#ifdef MPI - if (.not.out1file .or. me.eq.king) - & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ", - & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb) -#else - write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ", - & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb) -#endif - enddo - enddo - endif - enddo - do i=1,npair_ - if (wpair_(i).gt.0.0d0) then - ii = ipair_(1,i) - jj = ipair_(2,i) - if (ii.gt.jj) then - itemp=ii - ii=jj - jj=itemp - endif - do j=ifrag_(1,ii),ifrag_(2,ii) - do k=ifrag_(1,jj),ifrag_(2,jj) - nhpb=nhpb+1 - ihpb(nhpb)=j - jhpb(nhpb)=k - forcon(nhpb)=wpair_(i) - dhpb(nhpb)=dist(j,k) -#ifdef MPI - if (.not.out1file .or. me.eq.king) - & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ", - & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb) -#else - write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ", - & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb) -#endif - enddo - enddo - endif - enddo - do i=1,ndist_ - read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), - & ibecarb(i),forcon(nhpb+1) - if (forcon(nhpb+1).gt.0.0d0) then - nhpb=nhpb+1 - if (ibecarb(i).gt.0) then - ihpb(i)=ihpb(i)+nres - jhpb(i)=jhpb(i)+nres - endif - if (dhpb(nhpb).eq.0.0d0) - & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb)) - endif - enddo -#ifdef MPI - if (.not.out1file .or. me.eq.king) then -#endif - do i=1,nhpb - write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ", - & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i) - enddo - call flush(iout) -#ifdef MPI - endif -#endif - return - end -c------------------------------------------------------------------------------- - - subroutine read_constr_homology - - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.MD' - - character*2 kic2 - character*24 model_ki_dist, model_ki_angle - character*500 controlcard - integer ki, i, j, k, l - - - call card_concat(controlcard) - call reada(controlcard,"HOMOL_DIST",waga_dist,1.0) - call reada(controlcard,"HOMOL_ANGLE",waga_angle,1.0) - - do ki=1,constr_homology - if (constr_homology.ge.1) then - - write(kic2,'(i2)') ki -c write(iout,*) "TEST KICA, HOMOL", kic2 - if (ki.le.9) kic2="0"//kic2(2:2) -c write(iout,*) "TEST KICA2, HOMOL", kic2 - - model_ki_dist="model"//kic2//".dist" - model_ki_angle="model"//kic2//".angle" -c write(iout,*) model_ki_dist, model_ki_angle - open (1400+ki,file=model_ki_dist,status='old') - open (1401+ki,file=model_ki_angle,status='old') - - do irec=1,99999 !petla do czytania wiezow na odleglosc - read (1400+ki,*,end=1401) i, j, odl(i,j,ki),sigma_odl(i,j,ki) - lim_odl=i - enddo - 1401 continue - do irec=1,99999 !petla do czytania wiezow na katach torsyjnych - read (1401+ki,*,end=1402) i, j, k,l,dih(i,ki),sigma_dih(i,ki) - lim_dih=i -c dih(i,ki)=dih(i,ki) - enddo - 1402 continue - endif - enddo - -c write(iout,*) "TEST CZYTANIA1",odl(1,2,1),odl(1,3,1),odl(1,4,1) -c write(iout,*) "TEST CZYTANIA2",dih(1,1),dih(2,1),dih(3,1) - - - return - end -c---------------------------------------------------------------------- - -#ifdef WINIFL - subroutine flush(iu) - return - end -#endif -#ifdef AIX - subroutine flush(iu) - call flush_(iu) - return - end -#endif -c------------------------------------------------------------------------------ - subroutine copy_to_tmp(source) - include "DIMENSIONS" - include "COMMON.IOUNITS" - character*(*) source - character* 256 tmpfile - integer ilen - external ilen - logical ex - tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source)) - inquire(file=tmpfile,exist=ex) - if (ex) then - write (*,*) "Copying ",tmpfile(:ilen(tmpfile)), - & " to temporary directory..." - write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir - call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir) - endif - return - end -c------------------------------------------------------------------------------ - subroutine move_from_tmp(source) - include "DIMENSIONS" - include "COMMON.IOUNITS" - character*(*) source - integer ilen - external ilen - write (*,*) "Moving ",source(:ilen(source)), - & " from temporary directory to working directory" - write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir - call system("/bin/mv "//source(:ilen(source))//" "//curdir) - return - end -c------------------------------------------------------------------------------ - subroutine random_init(seed) -C -C Initialize random number generator -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef AMD64 - integer*8 iseedi8 -#endif -#ifdef MPI - include 'mpif.h' - logical OKRandom, prng_restart - real*8 r1 - integer iseed_array(4) -#endif - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.THREAD' - include 'COMMON.SBRIDGE' - include 'COMMON.CONTROL' - include 'COMMON.MCM' - include 'COMMON.MAP' - include 'COMMON.HEADER' -csa include 'COMMON.CSA' - include 'COMMON.CHAIN' - include 'COMMON.MUCA' - include 'COMMON.MD' - include 'COMMON.FFIELD' - include 'COMMON.SETUP' - iseed=-dint(dabs(seed)) - if (iseed.eq.0) then - write (iout,'(/80(1h*)/20x,a/80(1h*))') - & 'Random seed undefined. The program will stop.' - write (*,'(/80(1h*)/20x,a/80(1h*))') - & 'Random seed undefined. The program will stop.' -#ifdef MPI - call mpi_finalize(mpi_comm_world,ierr) -#endif - stop 'Bad random seed.' - endif -#ifdef MPI - if (fg_rank.eq.0) then - seed=seed*(me+1)+1 -#ifdef AMD64 - iseedi8=dint(seed) - if(me.eq.king .or. .not. out1file) - & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8 - write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8 - OKRandom = prng_restart(me,iseedi8) -#else - do i=1,4 - tmp=65536.0d0**(4-i) - iseed_array(i) = dint(seed/tmp) - seed=seed-iseed_array(i)*tmp - enddo - if(me.eq.king .or. .not. out1file) - & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ', - & (iseed_array(i),i=1,4) - write (*,*) 'MPI: node= ',me, ' iseed(4)= ', - & (iseed_array(i),i=1,4) - OKRandom = prng_restart(me,iseed_array) -#endif - if (OKRandom) then - r1=ran_number(0.0D0,1.0D0) - if(me.eq.king .or. .not. out1file) - & write (iout,*) 'ran_num',r1 - if (r1.lt.0.0d0) OKRandom=.false. - endif - if (.not.OKRandom) then - write (iout,*) 'PRNG IS NOT WORKING!!!' - print *,'PRNG IS NOT WORKING!!!' - if (me.eq.0) then - call flush(iout) - call mpi_abort(mpi_comm_world,error_msg,ierr) - stop - else - write (iout,*) 'too many processors for parallel prng' - write (*,*) 'too many processors for parallel prng' - call flush(iout) - stop - endif - endif - endif -#else - call vrndst(iseed) - write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0) -#endif - return - end diff --git a/source/unres/src_MD-restraints-PM/refsys.f b/source/unres/src_MD-restraints-PM/refsys.f deleted file mode 100644 index b57c201..0000000 --- a/source/unres/src_MD-restraints-PM/refsys.f +++ /dev/null @@ -1,60 +0,0 @@ - subroutine refsys(i2,i3,i4,e1,e2,e3,fail) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -c this subroutine calculates unity vectors of a local reference system -c defined by atoms (i2), (i3), and (i4). the x axis is the axis from -c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms -c (i2), (i3), and (i4). z axis is directed according to the sign of the -c vector product (i3)-(i2) and (i3)-(i4). sets fail to .true. if atoms -c (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4) -c form a linear fragment. returns vectors e1, e2, and e3. - logical fail - double precision e1(3),e2(3),e3(3) - double precision u(3),z(3) - include 'COMMON.IOUNITS' - include "COMMON.CHAIN" - data coinc /1.0d-13/,align /1.0d-13/ - fail=.false. - s1=0.0d0 - s2=0.0d0 - do 1 i=1,3 - zi=c(i,i2)-c(i,i3) - ui=c(i,i4)-c(i,i3) - s1=s1+zi*zi - s2=s2+ui*ui - z(i)=zi - 1 u(i)=ui - s1=sqrt(s1) - s2=sqrt(s2) - if (s1.gt.coinc) goto 2 - write (iout,1000) i2,i3,i1 - fail=.true. - return - 2 if (s2.gt.coinc) goto 4 - write(iout,1000) i3,i4,i1 - fail=.true. - return - 4 s1=1.0/s1 - s2=1.0/s2 - v1=z(2)*u(3)-z(3)*u(2) - v2=z(3)*u(1)-z(1)*u(3) - v3=z(1)*u(2)-z(2)*u(1) - anorm=sqrt(v1*v1+v2*v2+v3*v3) - if (anorm.gt.align) goto 6 - write (iout,1010) i2,i3,i4,i1 - fail=.true. - return - 6 anorm=1.0/anorm - e3(1)=v1*anorm - e3(2)=v2*anorm - e3(3)=v3*anorm - e1(1)=z(1)*s1 - e1(2)=z(2)*s1 - e1(3)=z(3)*s1 - e2(1)=e1(3)*e3(2)-e1(2)*e3(3) - e2(2)=e1(1)*e3(3)-e1(3)*e3(1) - e2(3)=e1(2)*e3(1)-e1(1)*e3(2) - 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.') - 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear') - return - end diff --git a/source/unres/src_MD-restraints-PM/regularize.F b/source/unres/src_MD-restraints-PM/regularize.F deleted file mode 100644 index c506b8a..0000000 --- a/source/unres/src_MD-restraints-PM/regularize.F +++ /dev/null @@ -1,76 +0,0 @@ - subroutine regularize(ncart,etot,rms,cref0,iretcode) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.HEADER' - include 'COMMON.IOUNITS' - include 'COMMON.MINIM' - double precision przes(3),obrot(3,3),fhpb0(maxdim),varia(maxvar) - double precision cref0(3,ncart) - double precision energia(0:n_ene) - logical non_conv - link_end0=link_end - do i=1,nhpb - fhpb0(i)=forcon(i) - enddo - maxit_reg=2 - print *,'Enter REGULARIZE: nnt=',nnt,' nct=',nct,' nsup=',nsup, - & ' nstart_seq=',nstart_seq,' nstart_sup',nstart_sup - write (iout,'(/a/)') 'Initial energies:' - call geom_to_var(nvar,varia) - call chainbuild - call etotal(energia(0)) - etot=energia(0) - call enerprint(energia(0)) - call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1), - & nsup,przes,obrot,non_conv) - write (iout,'(a,f10.5)') - & 'Enter REGULARIZE: Initial RMS deviation:',dsqrt(dabs(rms)) - write (*,'(a,f10.5)') - & 'Enter REGULARIZE: Initial RMS deviation:',dsqrt(dabs(rms)) - maxit0=maxit - maxfun0=maxfun - rtolf0=rtolf - maxit=100 - maxfun=200 - rtolf=1.0D-2 - do it=1,maxit_reg - print *,'Regularization: pass:',it -C Minimize with distance constraints, gradually relieving the weight. - call minimize(etot,varia,iretcode,nfun) - print *,'Etot=',Etot - if (iretcode.eq.11) return - call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1), - & nsup,przes,obrot,non_conv) - rms=dsqrt(rms) - write (iout,'(a,i2,a,f10.5,a,1pe14.5,a,i3/)') - & 'Finish pass',it,', RMS deviation:',rms,', energy',etot, - & ' SUMSL convergence',iretcode - do i=nss+1,nhpb - forcon(i)=0.1D0*forcon(i) - enddo - enddo -C Turn off the distance constraints and re-minimize energy. - print *,'Final minimization ... ' - maxit=maxit0 - maxfun=maxfun0 - rtolf=rtolf0 - link_end=min0(link_end,nss) - call minimize(etot,varia,iretcode,nfun) - print *,'Etot=',Etot - call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),nsup, - & przes,obrot,non_conv) - rms=dsqrt(rms) - write (iout,'(a,f10.5,a,1pe14.5,a,i3/)') - & 'Final RMS deviation:',rms,' energy',etot,' SUMSL convergence', - & iretcode - link_end=link_end0 - do i=nss+1,nhpb - forcon(i)=fhpb0(i) - enddo - call var_to_geom(nvar,varia) - call chainbuild - return - end diff --git a/source/unres/src_MD-restraints-PM/rescode.f b/source/unres/src_MD-restraints-PM/rescode.f deleted file mode 100644 index 2973ef9..0000000 --- a/source/unres/src_MD-restraints-PM/rescode.f +++ /dev/null @@ -1,32 +0,0 @@ - integer function rescode(iseq,nam,itype) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - character*3 nam,ucase - - if (itype.eq.0) then - - do i=1,ntyp1 - if (ucase(nam).eq.restyp(i)) then - rescode=i - return - endif - enddo - - else - - do i=1,ntyp1 - if (nam(1:1).eq.onelet(i)) then - rescode=i - return - endif - enddo - - endif - - write (iout,10) iseq,nam - stop - 10 format ('**** Error - residue',i4,' has an unresolved name ',a3) - end - diff --git a/source/unres/src_MD-restraints-PM/rmdd.f b/source/unres/src_MD-restraints-PM/rmdd.f deleted file mode 100644 index 799ab47..0000000 --- a/source/unres/src_MD-restraints-PM/rmdd.f +++ /dev/null @@ -1,159 +0,0 @@ -c algorithm 611, collected algorithms from acm. -c algorithm appeared in acm-trans. math. software, vol.9, no. 4, -c dec., 1983, p. 503-524. - integer function imdcon(k) -c - integer k -c -c *** return integer machine-dependent constants *** -c -c *** k = 1 means return standard output unit number. *** -c *** k = 2 means return alternate output unit number. *** -c *** k = 3 means return input unit number. *** -c (note -- k = 2, 3 are used only by test programs.) -c -c +++ port version follows... -c external i1mach -c integer i1mach -c integer mdperm(3) -c data mdperm(1)/2/, mdperm(2)/4/, mdperm(3)/1/ -c imdcon = i1mach(mdperm(k)) -c +++ end of port version +++ -c -c +++ non-port version follows... - integer mdcon(3) - data mdcon(1)/6/, mdcon(2)/8/, mdcon(3)/5/ - imdcon = mdcon(k) -c +++ end of non-port version +++ -c - 999 return -c *** last card of imdcon follows *** - end - double precision function rmdcon(k) -c -c *** return machine dependent constants used by nl2sol *** -c -c +++ comments below contain data statements for various machines. +++ -c +++ to convert to another machine, place a c in column 1 of the +++ -c +++ data statement line(s) that correspond to the current machine +++ -c +++ and remove the c from column 1 of the data statement line(s) +++ -c +++ that correspond to the new machine. +++ -c - integer k -c -c *** the constant returned depends on k... -c -c *** k = 1... smallest pos. eta such that -eta exists. -c *** k = 2... square root of eta. -c *** k = 3... unit roundoff = smallest pos. no. machep such -c *** that 1 + machep .gt. 1 .and. 1 - machep .lt. 1. -c *** k = 4... square root of machep. -c *** k = 5... square root of big (see k = 6). -c *** k = 6... largest machine no. big such that -big exists. -c - double precision big, eta, machep - integer bigi(4), etai(4), machei(4) -c/+ - double precision dsqrt -c/ - equivalence (big,bigi(1)), (eta,etai(1)), (machep,machei(1)) -c -c +++ ibm 360, ibm 370, or xerox +++ -c -c data big/z7fffffffffffffff/, eta/z0010000000000000/, -c 1 machep/z3410000000000000/ -c -c +++ data general +++ -c -c data big/0.7237005577d+76/, eta/0.5397605347d-78/, -c 1 machep/2.22044605d-16/ -c -c +++ dec 11 +++ -c -c data big/1.7d+38/, eta/2.938735878d-39/, machep/2.775557562d-17/ -c -c +++ hp3000 +++ -c -c data big/1.157920892d+77/, eta/8.636168556d-78/, -c 1 machep/5.551115124d-17/ -c -c +++ honeywell +++ -c -c data big/1.69d+38/, eta/5.9d-39/, machep/2.1680435d-19/ -c -c +++ dec10 +++ -c -c data big/"377777100000000000000000/, -c 1 eta/"002400400000000000000000/, -c 2 machep/"104400000000000000000000/ -c -c +++ burroughs +++ -c -c data big/o0777777777777777,o7777777777777777/, -c 1 eta/o1771000000000000,o7770000000000000/, -c 2 machep/o1451000000000000,o0000000000000000/ -c -c +++ control data +++ -c -c data big/37767777777777777777b,37167777777777777777b/, -c 1 eta/00014000000000000000b,00000000000000000000b/, -c 2 machep/15614000000000000000b,15010000000000000000b/ -c -c +++ prime +++ -c -c data big/1.0d+9786/, eta/1.0d-9860/, machep/1.4210855d-14/ -c -c +++ univac +++ -c -c data big/8.988d+307/, eta/1.2d-308/, machep/1.734723476d-18/ -c -c +++ vax +++ -c - data big/1.7d+38/, eta/2.939d-39/, machep/1.3877788d-17/ -c -c +++ cray 1 +++ -c -c data bigi(1)/577767777777777777777b/, -c 1 bigi(2)/000007777777777777776b/, -c 2 etai(1)/200004000000000000000b/, -c 3 etai(2)/000000000000000000000b/, -c 4 machei(1)/377224000000000000000b/, -c 5 machei(2)/000000000000000000000b/ -c -c +++ port library -- requires more than just a data statement... +++ -c -c external d1mach -c double precision d1mach, zero -c data big/0.d+0/, eta/0.d+0/, machep/0.d+0/, zero/0.d+0/ -c if (big .gt. zero) go to 1 -c big = d1mach(2) -c eta = d1mach(1) -c machep = d1mach(4) -c1 continue -c -c +++ end of port +++ -c -c------------------------------- body -------------------------------- -c - go to (10, 20, 30, 40, 50, 60), k -c - 10 rmdcon = eta - go to 999 -c - 20 rmdcon = dsqrt(256.d+0*eta)/16.d+0 - go to 999 -c - 30 rmdcon = machep - go to 999 -c - 40 rmdcon = dsqrt(machep) - go to 999 -c - 50 rmdcon = dsqrt(big/256.d+0)*16.d+0 - go to 999 -c - 60 rmdcon = big -c - 999 return -c *** last card of rmdcon follows *** - end diff --git a/source/unres/src_MD-restraints-PM/rmsd.F b/source/unres/src_MD-restraints-PM/rmsd.F deleted file mode 100644 index 52e7b37..0000000 --- a/source/unres/src_MD-restraints-PM/rmsd.F +++ /dev/null @@ -1,140 +0,0 @@ - subroutine rms_nac_nnc(rms,frac,frac_nn,co,lprn) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.CONTACTS' - include 'COMMON.IOUNITS' - double precision przes(3),obr(3,3) - logical non_conv,lprn -c call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes, -c & obr,non_conv) -c rms=dsqrt(rms) - call rmsd(rms) - call contact(.false.,ncont,icont,co) - frac=contact_fract(ncont,ncont_ref,icont,icont_ref) - frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref) - if (lprn) write (iout,'(a,f8.3/a,f8.3/a,f8.3/a,f8.3)') - & 'RMS deviation from the reference structure:',rms, - & ' % of native contacts:',frac*100, - & ' % of nonnative contacts:',frac_nn*100, - & ' contact order:',co - - return - end -c--------------------------------------------------------------------------- - subroutine rmsd(drms) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.INTERACT' - logical non_conv - double precision przes(3),obrot(3,3) - double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2) - - iatom=0 -c print *,"nz_start",nz_start," nz_end",nz_end - do i=nz_start,nz_end - iatom=iatom+1 - iti=itype(i) - do k=1,3 - ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup) - crefcopy(k,iatom)=cref(k,i) - enddo - if (iz_sc.eq.1.and.iti.ne.10) then - iatom=iatom+1 - do k=1,3 - ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup) - crefcopy(k,iatom)=cref(k,nres+i) - enddo - endif - enddo - -c ----- diagnostics -c write (iout,*) 'Ccopy and CREFcopy' -c print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3), -c & (crefcopy(j,k),j=1,3),k=1,iatom) -c write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3), -c & (crefcopy(j,k),j=1,3),k=1,iatom) -c ----- end diagnostics - - call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom, - & przes,obrot,non_conv) - if (non_conv) then - print *,'Problems in FITSQ!!! rmsd' - write (iout,*) 'Problems in FITSQ!!! rmsd' - print *,'Ccopy and CREFcopy' - write (iout,*) 'Ccopy and CREFcopy' - print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3), - & (crefcopy(j,k),j=1,3),k=1,iatom) - write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3), - & (crefcopy(j,k),j=1,3),k=1,iatom) -#ifdef MPI -c call mpi_abort(mpi_comm_world,ierror,ierrcode) - roznica=100.0 -#else - stop -#endif - endif - drms=dsqrt(dabs(roznica)) -c ---- diagnostics -c write (iout,*) "rms",drms -c ---- end diagnostics - return - end - -c-------------------------------------------- - subroutine rmsd_csa(drms) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.INTERACT' - logical non_conv - double precision przes(3),obrot(3,3) - double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2) - - iatom=0 - do i=nz_start,nz_end - iatom=iatom+1 - iti=itype(i) - do k=1,3 - ccopy(k,iatom)=c(k,i) - crefcopy(k,iatom)=crefjlee(k,i) - enddo - if (iz_sc.eq.1.and.iti.ne.10) then - iatom=iatom+1 - do k=1,3 - ccopy(k,iatom)=c(k,nres+i) - crefcopy(k,iatom)=crefjlee(k,nres+i) - enddo - endif - enddo - - call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom, - & przes,obrot,non_conv) - if (non_conv) then - print *,'Problems in FITSQ!!! rmsd_csa' - write (iout,*) 'Problems in FITSQ!!! rmsd_csa' - print *,'Ccopy and CREFcopy' - write (iout,*) 'Ccopy and CREFcopy' - print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3), - & (crefcopy(j,k),j=1,3),k=1,iatom) - write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3), - & (crefcopy(j,k),j=1,3),k=1,iatom) -#ifdef MPI - call mpi_abort(mpi_comm_world,ierror,ierrcode) -#else - stop -#endif - endif - drms=dsqrt(dabs(roznica)) - return - end - diff --git a/source/unres/src_MD-restraints-PM/sc_move.F b/source/unres/src_MD-restraints-PM/sc_move.F deleted file mode 100644 index b6837fd..0000000 --- a/source/unres/src_MD-restraints-PM/sc_move.F +++ /dev/null @@ -1,823 +0,0 @@ - subroutine sc_move(n_start,n_end,n_maxtry,e_drop, - + n_fun,etot) -c Perform a quick search over side-chain arrangments (over -c residues n_start to n_end) for a given (frozen) CA trace -c Only side-chains are minimized (at most n_maxtry times each), -c not CA positions -c Stops if energy drops by e_drop, otherwise tries all residues -c in the given range -c If there is an energy drop, full minimization may be useful -c n_start, n_end CAN be modified by this routine, but only if -c out of bounds (n_start <= 1, n_end >= nres, n_start < n_end) -c NOTE: this move should never increase the energy -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.HEADER' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - -c External functions - integer iran_num - external iran_num - -c Input arguments - integer n_start,n_end,n_maxtry - double precision e_drop - -c Output arguments - integer n_fun - double precision etot - -c Local variables - double precision energy(0:n_ene) - double precision cur_alph(2:nres-1),cur_omeg(2:nres-1) - double precision orig_e,cur_e - integer n,n_steps,n_first,n_cur,n_tot,i - double precision orig_w(n_ene) - double precision wtime - - -c Set non side-chain weights to zero (minimization is faster) -c NOTE: e(2) does not actually depend on the side-chain, only CA - orig_w(2)=wscp - orig_w(3)=welec - orig_w(4)=wcorr - orig_w(5)=wcorr5 - orig_w(6)=wcorr6 - orig_w(7)=wel_loc - orig_w(8)=wturn3 - orig_w(9)=wturn4 - orig_w(10)=wturn6 - orig_w(11)=wang - orig_w(13)=wtor - orig_w(14)=wtor_d - orig_w(15)=wvdwpp - - wscp=0.D0 - welec=0.D0 - wcorr=0.D0 - wcorr5=0.D0 - wcorr6=0.D0 - wel_loc=0.D0 - wturn3=0.D0 - wturn4=0.D0 - wturn6=0.D0 - wang=0.D0 - wtor=0.D0 - wtor_d=0.D0 - wvdwpp=0.D0 - -c Make sure n_start, n_end are within proper range - if (n_start.lt.2) n_start=2 - if (n_end.gt.nres-1) n_end=nres-1 -crc if (n_start.lt.n_end) then - if (n_start.gt.n_end) then - n_start=2 - n_end=nres-1 - endif - -c Save the initial values of energy and coordinates -cd call chainbuild -cd call etotal(energy) -cd write (iout,*) 'start sc ene',energy(0) -cd call enerprint(energy(0)) -crc etot=energy(0) - n_fun=0 -crc orig_e=etot -crc cur_e=orig_e -crc do i=2,nres-1 -crc cur_alph(i)=alph(i) -crc cur_omeg(i)=omeg(i) -crc enddo - -ct wtime=MPI_WTIME() -c Try (one by one) all specified residues, starting from a -c random position in sequence -c Stop early if the energy has decreased by at least e_drop - n_tot=n_end-n_start+1 - n_first=iran_num(0,n_tot-1) - n_steps=0 - n=0 -crc do while (n.lt.n_tot .and. orig_e-etot.lt.e_drop) - do while (n.lt.n_tot) - n_cur=n_start+mod(n_first+n,n_tot) - call single_sc_move(n_cur,n_maxtry,e_drop, - + n_steps,n_fun,etot) -c If a lower energy was found, update the current structure... -crc if (etot.lt.cur_e) then -crc cur_e=etot -crc do i=2,nres-1 -crc cur_alph(i)=alph(i) -crc cur_omeg(i)=omeg(i) -crc enddo -crc else -c ...else revert to the previous one -crc etot=cur_e -crc do i=2,nres-1 -crc alph(i)=cur_alph(i) -crc omeg(i)=cur_omeg(i) -crc enddo -crc endif - n=n+1 -cd -cd call chainbuild -cd call etotal(energy) -cd print *,'running',n,energy(0) - enddo - -cd call chainbuild -cd call etotal(energy) -cd write (iout,*) 'end sc ene',energy(0) - -c Put the original weights back to calculate the full energy - wscp=orig_w(2) - welec=orig_w(3) - wcorr=orig_w(4) - wcorr5=orig_w(5) - wcorr6=orig_w(6) - wel_loc=orig_w(7) - wturn3=orig_w(8) - wturn4=orig_w(9) - wturn6=orig_w(10) - wang=orig_w(11) - wtor=orig_w(13) - wtor_d=orig_w(14) - wvdwpp=orig_w(15) - -crc n_fun=n_fun+1 -ct write (iout,*) 'sc_local time= ',MPI_WTIME()-wtime - return - end - -c------------------------------------------------------------- - - subroutine single_sc_move(res_pick,n_maxtry,e_drop, - + n_steps,n_fun,e_sc) -c Perturb one side-chain (res_pick) and minimize the -c neighbouring region, keeping all CA's and non-neighbouring -c side-chains fixed -c Try until e_drop energy improvement is achieved, or n_maxtry -c attempts have been made -c At the start, e_sc should contain the side-chain-only energy(0) -c nsteps and nfun for this move are ADDED to n_steps and n_fun -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.CHAIN' - include 'COMMON.MINIM' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - -c External functions - double precision dist - external dist - -c Input arguments - integer res_pick,n_maxtry - double precision e_drop - -c Input/Output arguments - integer n_steps,n_fun - double precision e_sc - -c Local variables - logical fail - integer i,j - integer nres_moved - integer iretcode,loc_nfun,orig_maxfun,n_try - double precision sc_dist,sc_dist_cutoff - double precision energy(0:n_ene),orig_e,cur_e - double precision evdw,escloc - double precision cur_alph(2:nres-1),cur_omeg(2:nres-1) - double precision var(maxvar) - - double precision orig_theta(1:nres),orig_phi(1:nres), - + orig_alph(1:nres),orig_omeg(1:nres) - - -c Define what is meant by "neighbouring side-chain" - sc_dist_cutoff=5.0D0 - -c Don't do glycine or ends - i=itype(res_pick) - if (i.eq.10 .or. i.eq.21) return - -c Freeze everything (later will relax only selected side-chains) - mask_r=.true. - do i=1,nres - mask_phi(i)=0 - mask_theta(i)=0 - mask_side(i)=0 - enddo - -c Find the neighbours of the side-chain to move -c and save initial variables -crc orig_e=e_sc -crc cur_e=orig_e - nres_moved=0 - do i=2,nres-1 -c Don't do glycine (itype(j)==10) - if (itype(i).ne.10) then - sc_dist=dist(nres+i,nres+res_pick) - else - sc_dist=sc_dist_cutoff - endif - if (sc_dist.lt.sc_dist_cutoff) then - nres_moved=nres_moved+1 - mask_side(i)=1 - cur_alph(i)=alph(i) - cur_omeg(i)=omeg(i) - endif - enddo - - call chainbuild - call egb1(evdw) - call esc(escloc) - e_sc=wsc*evdw+wscloc*escloc -cd call etotal(energy) -cd print *,'new ',(energy(k),k=0,n_ene) - orig_e=e_sc - cur_e=orig_e - - n_try=0 - do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop) -c Move the selected residue (don't worry if it fails) - call gen_side(itype(res_pick),theta(res_pick+1), - + alph(res_pick),omeg(res_pick),fail) - -c Minimize the side-chains starting from the new arrangement - call geom_to_var(nvar,var) - orig_maxfun=maxfun - maxfun=7 - -crc do i=1,nres -crc orig_theta(i)=theta(i) -crc orig_phi(i)=phi(i) -crc orig_alph(i)=alph(i) -crc orig_omeg(i)=omeg(i) -crc enddo - - call minimize_sc1(e_sc,var,iretcode,loc_nfun) - -cv write(*,'(2i3,2f12.5,2i3)') -cv & res_pick,nres_moved,orig_e,e_sc-cur_e, -cv & iretcode,loc_nfun - -c$$$ if (iretcode.eq.8) then -c$$$ write(iout,*)'Coordinates just after code 8' -c$$$ call chainbuild -c$$$ call all_varout -c$$$ call flush(iout) -c$$$ do i=1,nres -c$$$ theta(i)=orig_theta(i) -c$$$ phi(i)=orig_phi(i) -c$$$ alph(i)=orig_alph(i) -c$$$ omeg(i)=orig_omeg(i) -c$$$ enddo -c$$$ write(iout,*)'Coordinates just before code 8' -c$$$ call chainbuild -c$$$ call all_varout -c$$$ call flush(iout) -c$$$ endif - - n_fun=n_fun+loc_nfun - maxfun=orig_maxfun - call var_to_geom(nvar,var) - -c If a lower energy was found, update the current structure... - if (e_sc.lt.cur_e) then -cv call chainbuild -cv call etotal(energy) -cd call egb1(evdw) -cd call esc(escloc) -cd e_sc1=wsc*evdw+wscloc*escloc -cd print *,' new',e_sc1,energy(0) -cv print *,'new ',energy(0) -cd call enerprint(energy(0)) - cur_e=e_sc - do i=2,nres-1 - if (mask_side(i).eq.1) then - cur_alph(i)=alph(i) - cur_omeg(i)=omeg(i) - endif - enddo - else -c ...else revert to the previous one - e_sc=cur_e - do i=2,nres-1 - if (mask_side(i).eq.1) then - alph(i)=cur_alph(i) - omeg(i)=cur_omeg(i) - endif - enddo - endif - n_try=n_try+1 - - enddo - n_steps=n_steps+n_try - -c Reset the minimization mask_r to false - mask_r=.false. - - return - end - -c------------------------------------------------------------- - - subroutine sc_minimize(etot,iretcode,nfun) -c Minimizes side-chains only, leaving backbone frozen -crc implicit none - -c Includes - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.FFIELD' - -c Output arguments - double precision etot - integer iretcode,nfun - -c Local variables - integer i - double precision orig_w(n_ene),energy(0:n_ene) - double precision var(maxvar) - - -c Set non side-chain weights to zero (minimization is faster) -c NOTE: e(2) does not actually depend on the side-chain, only CA - orig_w(2)=wscp - orig_w(3)=welec - orig_w(4)=wcorr - orig_w(5)=wcorr5 - orig_w(6)=wcorr6 - orig_w(7)=wel_loc - orig_w(8)=wturn3 - orig_w(9)=wturn4 - orig_w(10)=wturn6 - orig_w(11)=wang - orig_w(13)=wtor - orig_w(14)=wtor_d - - wscp=0.D0 - welec=0.D0 - wcorr=0.D0 - wcorr5=0.D0 - wcorr6=0.D0 - wel_loc=0.D0 - wturn3=0.D0 - wturn4=0.D0 - wturn6=0.D0 - wang=0.D0 - wtor=0.D0 - wtor_d=0.D0 - -c Prepare to freeze backbone - do i=1,nres - mask_phi(i)=0 - mask_theta(i)=0 - mask_side(i)=1 - enddo - -c Minimize the side-chains - mask_r=.true. - call geom_to_var(nvar,var) - call minimize(etot,var,iretcode,nfun) - call var_to_geom(nvar,var) - mask_r=.false. - -c Put the original weights back and calculate the full energy - wscp=orig_w(2) - welec=orig_w(3) - wcorr=orig_w(4) - wcorr5=orig_w(5) - wcorr6=orig_w(6) - wel_loc=orig_w(7) - wturn3=orig_w(8) - wturn4=orig_w(9) - wturn6=orig_w(10) - wang=orig_w(11) - wtor=orig_w(13) - wtor_d=orig_w(14) - - call chainbuild - call etotal(energy) - etot=energy(0) - - return - end - -c------------------------------------------------------------- - subroutine minimize_sc1(etot,x,iretcode,nfun) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.GEO' - include 'COMMON.MINIM' - common /srutu/ icall - dimension iv(liv) - double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar) - double precision energia(0:n_ene) - external func,gradient,fdum - external func_restr1,grad_restr1 - logical not_done,change,reduce - common /przechowalnia/ v - - call deflt(2,iv,liv,lv,v) -* 12 means fresh start, dont call deflt - iv(1)=12 -* max num of fun calls - if (maxfun.eq.0) maxfun=500 - iv(17)=maxfun -* max num of iterations - if (maxmin.eq.0) maxmin=1000 - iv(18)=maxmin -* controls output - iv(19)=2 -* selects output unit -c iv(21)=iout - iv(21)=0 -* 1 means to print out result - iv(22)=0 -* 1 means to print out summary stats - iv(23)=0 -* 1 means to print initial x and d - iv(24)=0 -* min val for v(radfac) default is 0.1 - v(24)=0.1D0 -* max val for v(radfac) default is 4.0 - v(25)=2.0D0 -c v(25)=4.0D0 -* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) -* the sumsl default is 0.1 - v(26)=0.1D0 -* false conv if (act fnctn decrease) .lt. v(34) -* the sumsl default is 100*machep - v(34)=v(34)/100.0D0 -* absolute convergence - if (tolf.eq.0.0D0) tolf=1.0D-4 - v(31)=tolf -* relative convergence - if (rtolf.eq.0.0D0) rtolf=1.0D-4 - v(32)=rtolf -* controls initial step size - v(35)=1.0D-1 -* large vals of d correspond to small components of step - do i=1,nphi - d(i)=1.0D-1 - enddo - do i=nphi+1,nvar - d(i)=1.0D-1 - enddo - IF (mask_r) THEN - call x2xx(x,xx,nvar_restr) - call sumsl(nvar_restr,d,xx,func_restr1,grad_restr1, - & iv,liv,lv,v,idum,rdum,fdum) - call xx2x(x,xx) - ELSE - call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum) - ENDIF - etot=v(10) - iretcode=iv(1) - nfun=iv(6) - - return - end -************************************************************************ - subroutine func_restr1(n,x,nf,f,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.DERIV' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.FFIELD' - include 'COMMON.INTERACT' - include 'COMMON.TIME1' - common /chuju/ jjj - double precision energia(0:n_ene),evdw,escloc - integer jjj - double precision ufparm,e1,e2 - external ufparm - integer uiparm(1) - real*8 urparm(1) - dimension x(maxvar) - nfl=nf - icg=mod(nf,2)+1 - -#ifdef OSF -c Intercept NaNs in the coordinates, before calling etotal - x_sum=0.D0 - do i=1,n - x_sum=x_sum+x(i) - enddo - FOUND_NAN=.false. - if (x_sum.ne.x_sum) then - write(iout,*)" *** func_restr1 : Found NaN in coordinates" - f=1.0D+73 - FOUND_NAN=.true. - return - endif -#endif - - call var_to_geom_restr(n,x) - call zerograd - call chainbuild -cd write (iout,*) 'ETOTAL called from FUNC' - call egb1(evdw) - call esc(escloc) - f=wsc*evdw+wscloc*escloc -cd call etotal(energia(0)) -cd f=wsc*energia(1)+wscloc*energia(12) -cd print *,f,evdw,escloc,energia(0) -C -C Sum up the components of the Cartesian gradient. -C - do i=1,nct - do j=1,3 - gradx(j,i,icg)=wsc*gvdwx(j,i) - enddo - enddo - - return - end -c------------------------------------------------------- - subroutine grad_restr1(n,x,nf,g,uiparm,urparm,ufparm) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - external ufparm - integer uiparm(1) - double precision urparm(1) - dimension x(maxvar),g(maxvar) - - icg=mod(nf,2)+1 - if (nf-nfl+1) 20,30,40 - 20 call func_restr1(n,x,nf,f,uiparm,urparm,ufparm) -c write (iout,*) 'grad 20' - if (nf.eq.0) return - goto 40 - 30 call var_to_geom_restr(n,x) - call chainbuild -C -C Evaluate the derivatives of virtual bond lengths and SC vectors in variables. -C - 40 call cartder -C -C Convert the Cartesian gradient into internal-coordinate gradient. -C - - ig=0 - ind=nres-2 - do i=2,nres-2 - IF (mask_phi(i+2).eq.1) THEN - gphii=0.0D0 - do j=i+1,nres-1 - ind=ind+1 - do k=1,3 - gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg) - gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg) - enddo - enddo - ig=ig+1 - g(ig)=gphii - ELSE - ind=ind+nres-1-i - ENDIF - enddo - - - ind=0 - do i=1,nres-2 - IF (mask_theta(i+2).eq.1) THEN - ig=ig+1 - gthetai=0.0D0 - do j=i+1,nres-1 - ind=ind+1 - do k=1,3 - gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg) - gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg) - enddo - enddo - g(ig)=gthetai - ELSE - ind=ind+nres-1-i - ENDIF - enddo - - do i=2,nres-1 - if (itype(i).ne.10) then - IF (mask_side(i).eq.1) THEN - ig=ig+1 - galphai=0.0D0 - do k=1,3 - galphai=galphai+dxds(k,i)*gradx(k,i,icg) - enddo - g(ig)=galphai - ENDIF - endif - enddo - - - do i=2,nres-1 - if (itype(i).ne.10) then - IF (mask_side(i).eq.1) THEN - ig=ig+1 - gomegai=0.0D0 - do k=1,3 - gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg) - enddo - g(ig)=gomegai - ENDIF - endif - enddo - -C -C Add the components corresponding to local energy terms. -C - - ig=0 - igall=0 - do i=4,nres - igall=igall+1 - if (mask_phi(i).eq.1) then - ig=ig+1 - g(ig)=g(ig)+gloc(igall,icg) - endif - enddo - - do i=3,nres - igall=igall+1 - if (mask_theta(i).eq.1) then - ig=ig+1 - g(ig)=g(ig)+gloc(igall,icg) - endif - enddo - - do ij=1,2 - do i=2,nres-1 - if (itype(i).ne.10) then - igall=igall+1 - if (mask_side(i).eq.1) then - ig=ig+1 - g(ig)=g(ig)+gloc(igall,icg) - endif - endif - enddo - enddo - -cd do i=1,ig -cd write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i) -cd enddo - return - end -C----------------------------------------------------------------------------- - subroutine egb1(evdw) -C -C This subroutine calculates the interaction energy of nonbonded side chains -C assuming the Gay-Berne potential of interaction. -C - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - include 'COMMON.CONTROL' - logical lprn - evdw=0.0D0 -c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon - evdw=0.0D0 - lprn=.false. -c if (icall.eq.0) lprn=.true. - ind=0 - do i=iatsc_s,iatsc_e - - - itypi=itype(i) - itypi1=itype(i+1) - xi=c(1,nres+i) - yi=c(2,nres+i) - zi=c(3,nres+i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) - dsci_inv=dsc_inv(itypi) -C -C Calculate SC interaction energy. -C - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) - IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN - ind=ind+1 - itypj=itype(j) - dscj_inv=dsc_inv(itypj) - sig0ij=sigma(itypi,itypj) - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) -C For diagnostics only!!! -c chi1=0.0D0 -c chi2=0.0D0 -c chi12=0.0D0 -c chip1=0.0D0 -c chip2=0.0D0 -c chip12=0.0D0 -c alf1=0.0D0 -c alf2=0.0D0 -c alf12=0.0D0 - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) -C Calculate angle-dependent terms of energy and contributions to their -C derivatives. - call sc_angular - sigsq=1.0D0/sigsq - sig=sig0ij*dsqrt(sigsq) - rij_shift=1.0D0/rij-sig+sig0ij -C I hate to put IF's in the loops, but here don't have another choice!!!! - if (rij_shift.le.0.0D0) then - evdw=1.0D20 -cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') -cd & restyp(itypi),i,restyp(itypj),j, -cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) - return - endif - sigder=-sig*sigsq -c--------------------------------------------------------------- - rij_shift=1.0D0/rij_shift - fac=rij_shift**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - evdwij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=evdwij*eps3rt - eps3der=evdwij*eps2rt - evdwij=evdwij*eps2rt*eps3rt - evdw=evdw+evdwij - if (lprn) then - sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') -cd & restyp(itypi),i,restyp(itypj),j, -cd & epsi,sigm,chi1,chi2,chip1,chip2, -cd & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, -cd & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, -cd & evdwij - endif - - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw',i,j,evdwij - -C Calculate gradient components. - e1=e1*eps1*eps2rt**2*eps3rt**2 - fac=-expon*(e1+evdwij)*rij_shift - sigder=fac*sigder - fac=rij*fac -C Calculate the radial part of the gradient - gg(1)=xj*fac - gg(2)=yj*fac - gg(3)=zj*fac -C Calculate angular part of the gradient. - call sc_grad - ENDIF - enddo ! j - enddo ! iint - enddo ! i - end -C----------------------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/sizes.i b/source/unres/src_MD-restraints-PM/sizes.i deleted file mode 100644 index 45c44ff..0000000 --- a/source/unres/src_MD-restraints-PM/sizes.i +++ /dev/null @@ -1,83 +0,0 @@ -c -c -c ################################################### -c ## COPYRIGHT (C) 1992 by Jay William Ponder ## -c ## All Rights Reserved ## -c ################################################### -c -c ############################################################# -c ## ## -c ## sizes.i -- parameter values to set array dimensions ## -c ## ## -c ############################################################# -c -c -c "sizes.i" sets values for critical array dimensions used -c throughout the software; these parameters will fix the size -c of the largest systems that can be handled; values too large -c for the computer's memory and/or swap space to accomodate -c will result in poor performance or outright failure -c -c parameter: maximum allowed number of: -c -c maxatm atoms in the molecular system -c maxval atoms directly bonded to an atom -c maxgrp user-defined groups of atoms -c maxtyp force field atom type definitions -c maxclass force field atom class definitions -c maxkey lines in the keyword file -c maxrot bonds for torsional rotation -c maxvar optimization variables (vector storage) -c maxopt optimization variables (matrix storage) -c maxhess off-diagonal Hessian elements -c maxlight sites for method of lights neighbors -c maxvib vibrational frequencies -c maxgeo distance geometry points -c maxcell unit cells in replicated crystal -c maxring 3-, 4-, or 5-membered rings -c maxfix geometric restraints -c maxbio biopolymer atom definitions -c maxres residues in the macromolecule -c maxamino amino acid residue types -c maxnuc nucleic acid residue types -c maxbnd covalent bonds in molecular system -c maxang bond angles in molecular system -c maxtors torsional angles in molecular system -c maxpi atoms in conjugated pisystem -c maxpib covalent bonds involving pisystem -c maxpit torsional angles involving pisystem -c -c - integer maxatm,maxval,maxgrp - integer maxtyp,maxclass,maxkey - integer maxrot,maxopt - integer maxhess,maxlight,maxvib - integer maxgeo,maxcell,maxring - integer maxfix,maxbio - integer maxamino,maxnuc,maxbnd - integer maxang,maxtors,maxpi - integer maxpib,maxpit - parameter (maxatm=maxres2) - parameter (maxval=8) - parameter (maxgrp=1000) - parameter (maxtyp=3000) - parameter (maxclass=500) - parameter (maxkey=10000) - parameter (maxrot=1000) - parameter (maxopt=1000) - parameter (maxhess=1000000) - parameter (maxlight=8*maxatm) - parameter (maxvib=1000) - parameter (maxgeo=1000) - parameter (maxcell=10000) - parameter (maxring=10000) - parameter (maxfix=10000) - parameter (maxbio=10000) - parameter (maxamino=31) - parameter (maxnuc=12) - parameter (maxbnd=2*maxatm) - parameter (maxang=3*maxatm) - parameter (maxtors=4*maxatm) - parameter (maxpi=100) - parameter (maxpib=2*maxpi) - parameter (maxpit=4*maxpi) diff --git a/source/unres/src_MD-restraints-PM/sort.f b/source/unres/src_MD-restraints-PM/sort.f deleted file mode 100644 index 46b43d9..0000000 --- a/source/unres/src_MD-restraints-PM/sort.f +++ /dev/null @@ -1,589 +0,0 @@ -c -c -c ################################################### -c ## COPYRIGHT (C) 1990 by Jay William Ponder ## -c ## All Rights Reserved ## -c ################################################### -c -c ######################################################### -c ## ## -c ## subroutine sort -- heapsort of an integer array ## -c ## ## -c ######################################################### -c -c -c "sort" takes an input list of integers and sorts it -c into ascending order using the Heapsort algorithm -c -c - subroutine sort (n,list) - implicit none - integer i,j,k,n - integer index,lists - integer list(*) -c -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - else - lists = list(index) - list(index) = list(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - end do - return - end -c -c -c ############################################################## -c ## ## -c ## subroutine sort2 -- heapsort of real array with keys ## -c ## ## -c ############################################################## -c -c -c "sort2" takes an input list of reals and sorts it -c into ascending order using the Heapsort algorithm; -c it also returns a key into the original ordering -c -c - subroutine sort2 (n,list,key) - implicit none - integer i,j,k,n - integer index,keys - integer key(*) - real*8 lists - real*8 list(*) -c -c -c initialize index into the original ordering -c - do i = 1, n - key(i) = i - end do -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - keys = key(k) - else - lists = list(index) - keys = key(index) - list(index) = list(1) - key(index) = key(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - key(1) = keys - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - key(i) = key(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - key(i) = keys - end do - return - end -c -c -c ################################################################# -c ## ## -c ## subroutine sort3 -- heapsort of integer array with keys ## -c ## ## -c ################################################################# -c -c -c "sort3" takes an input list of integers and sorts it -c into ascending order using the Heapsort algorithm; -c it also returns a key into the original ordering -c -c - subroutine sort3 (n,list,key) - implicit none - integer i,j,k,n - integer index - integer lists - integer keys - integer list(*) - integer key(*) -c -c -c initialize index into the original ordering -c - do i = 1, n - key(i) = i - end do -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - keys = key(k) - else - lists = list(index) - keys = key(index) - list(index) = list(1) - key(index) = key(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - key(1) = keys - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - key(i) = key(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - key(i) = keys - end do - return - end -c -c -c ################################################################# -c ## ## -c ## subroutine sort4 -- heapsort of integer absolute values ## -c ## ## -c ################################################################# -c -c -c "sort4" takes an input list of integers and sorts it into -c ascending absolute value using the Heapsort algorithm -c -c - subroutine sort4 (n,list) - implicit none - integer i,j,k,n - integer index - integer lists - integer list(*) -c -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - else - lists = list(index) - list(index) = list(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (abs(list(j)) .lt. abs(list(j+1))) j = j + 1 - end if - if (abs(lists) .lt. abs(list(j))) then - list(i) = list(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - end do - return - end -c -c -c ################################################################ -c ## ## -c ## subroutine sort5 -- heapsort of integer array modulo m ## -c ## ## -c ################################################################ -c -c -c "sort5" takes an input list of integers and sorts it -c into ascending order based on each value modulo "m" -c -c - subroutine sort5 (n,list,m) - implicit none - integer i,j,k,m,n - integer index,smod - integer jmod,j1mod - integer lists - integer list(*) -c -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - else - lists = list(index) - list(index) = list(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - jmod = mod(list(j),m) - j1mod = mod(list(j+1),m) - if (jmod .lt. j1mod) then - j = j + 1 - else if (jmod.eq.j1mod .and. list(j).lt.list(j+1)) then - j = j + 1 - end if - end if - smod = mod(lists,m) - jmod = mod(list(j),m) - if (smod .lt. jmod) then - list(i) = list(j) - i = j - j = j + j - else if (smod.eq.jmod .and. lists.lt.list(j)) then - list(i) = list(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - end do - return - end -c -c -c ############################################################# -c ## ## -c ## subroutine sort6 -- heapsort of a text string array ## -c ## ## -c ############################################################# -c -c -c "sort6" takes an input list of character strings and sorts -c it into alphabetical order using the Heapsort algorithm -c -c - subroutine sort6 (n,list) - implicit none - integer i,j,k,n - integer index - character*256 lists - character*(*) list(*) -c -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - else - lists = list(index) - list(index) = list(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - end do - return - end -c -c -c ################################################################ -c ## ## -c ## subroutine sort7 -- heapsort of text strings with keys ## -c ## ## -c ################################################################ -c -c -c "sort7" takes an input list of character strings and sorts it -c into alphabetical order using the Heapsort algorithm; it also -c returns a key into the original ordering -c -c - subroutine sort7 (n,list,key) - implicit none - integer i,j,k,n - integer index - integer keys - integer key(*) - character*256 lists - character*(*) list(*) -c -c -c initialize index into the original ordering -c - do i = 1, n - key(i) = i - end do -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - keys = key(k) - else - lists = list(index) - keys = key(index) - list(index) = list(1) - key(index) = key(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists - key(1) = keys - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - key(i) = key(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - key(i) = keys - end do - return - end -c -c -c ######################################################### -c ## ## -c ## subroutine sort8 -- heapsort to unique integers ## -c ## ## -c ######################################################### -c -c -c "sort8" takes an input list of integers and sorts it into -c ascending order using the Heapsort algorithm, duplicate -c values are removed from the final sorted list -c -c - subroutine sort8 (n,list) - implicit none - integer i,j,k,n - integer index - integer lists - integer list(*) -c -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - else - lists = list(index) - list(index) = list(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists -c -c remove duplicate values from final list -c - j = 1 - do i = 2, n - if (list(i-1) .ne. list(i)) then - j = j + 1 - list(j) = list(i) - end if - end do - if (j .lt. n) n = j - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - end do - return - end -c -c -c ############################################################# -c ## ## -c ## subroutine sort9 -- heapsort to unique text strings ## -c ## ## -c ############################################################# -c -c -c "sort9" takes an input list of character strings and sorts -c it into alphabetical order using the Heapsort algorithm, -c duplicate values are removed from the final sorted list -c -c - subroutine sort9 (n,list) - implicit none - integer i,j,k,n - integer index - character*256 lists - character*(*) list(*) -c -c -c perform the heapsort of the input list -c - k = n/2 + 1 - index = n - dowhile (n .gt. 1) - if (k .gt. 1) then - k = k - 1 - lists = list(k) - else - lists = list(index) - list(index) = list(1) - index = index - 1 - if (index .le. 1) then - list(1) = lists -c -c remove duplicate values from final list -c - j = 1 - do i = 2, n - if (list(i-1) .ne. list(i)) then - j = j + 1 - list(j) = list(i) - end if - end do - if (j .lt. n) n = j - return - end if - end if - i = k - j = k + k - dowhile (j .le. index) - if (j .lt. index) then - if (list(j) .lt. list(j+1)) j = j + 1 - end if - if (lists .lt. list(j)) then - list(i) = list(j) - i = j - j = j + j - else - j = index + 1 - end if - end do - list(i) = lists - end do - return - end diff --git a/source/unres/src_MD-restraints-PM/ssMD.F b/source/unres/src_MD-restraints-PM/ssMD.F deleted file mode 100644 index eab3c70..0000000 --- a/source/unres/src_MD-restraints-PM/ssMD.F +++ /dev/null @@ -1,1951 +0,0 @@ -c---------------------------------------------------------------------------- - subroutine check_energies -c implicit none - -c Includes - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.SBRIDGE' - include 'COMMON.LOCAL' - include 'COMMON.GEO' - -c External functions - double precision ran_number - external ran_number - -c Local variables - integer i,j,k,l,lmax,p,pmax - double precision rmin,rmax - double precision eij - - double precision d - double precision wi,rij,tj,pj - - -c return - - i=5 - j=14 - - d=dsc(1) - rmin=2.0D0 - rmax=12.0D0 - - lmax=10000 - pmax=1 - - do k=1,3 - c(k,i)=0.0D0 - c(k,j)=0.0D0 - c(k,nres+i)=0.0D0 - c(k,nres+j)=0.0D0 - enddo - - do l=1,lmax - -ct wi=ran_number(0.0D0,pi) -c wi=ran_number(0.0D0,pi/6.0D0) -c wi=0.0D0 -ct tj=ran_number(0.0D0,pi) -ct pj=ran_number(0.0D0,pi) -c pj=ran_number(0.0D0,pi/6.0D0) -c pj=0.0D0 - - do p=1,pmax -ct rij=ran_number(rmin,rmax) - - c(1,j)=d*sin(pj)*cos(tj) - c(2,j)=d*sin(pj)*sin(tj) - c(3,j)=d*cos(pj) - - c(3,nres+i)=-rij - - c(1,i)=d*sin(wi) - c(3,i)=-rij-d*cos(wi) - - do k=1,3 - dc(k,nres+i)=c(k,nres+i)-c(k,i) - dc_norm(k,nres+i)=dc(k,nres+i)/d - dc(k,nres+j)=c(k,nres+j)-c(k,j) - dc_norm(k,nres+j)=dc(k,nres+j)/d - enddo - - call dyn_ssbond_ene(i,j,eij) - enddo - enddo - - call exit(1) - - return - end - -C----------------------------------------------------------------------------- - - subroutine dyn_ssbond_ene(resi,resj,eij) -c implicit none - -c Includes - include 'DIMENSIONS' - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' -#ifndef CLUST -#ifndef WHAM - include 'COMMON.MD' -#endif -#endif - -c External functions - double precision h_base - external h_base - -c Input arguments - integer resi,resj - -c Output arguments - double precision eij - -c Local variables - logical havebond -c integer itypi,itypj,k,l - double precision rrij,ssd,deltat1,deltat2,deltat12,cosphi - double precision sig0ij,ljd,sig,fac,e1,e2 - double precision dcosom1(3),dcosom2(3),ed - double precision pom1,pom2 - double precision ljA,ljB,ljXs - double precision d_ljB(1:3) - double precision ssA,ssB,ssC,ssXs - double precision ssxm,ljxm,ssm,ljm - double precision d_ssxm(1:3),d_ljxm(1:3),d_ssm(1:3),d_ljm(1:3) - double precision f1,f2,h1,h2,hd1,hd2 - double precision omega,delta_inv,deltasq_inv,fac1,fac2 -c-------FIRST METHOD - double precision xm,d_xm(1:3) -c-------END FIRST METHOD -c-------SECOND METHOD -c$$$ double precision ss,d_ss(0:3),ljf,d_ljf(0:3) -c-------END SECOND METHOD - -c-------TESTING CODE - logical checkstop,transgrad - common /sschecks/ checkstop,transgrad - - integer icheck,nicheck,jcheck,njcheck - double precision echeck(-1:1),deps,ssx0,ljx0 -c-------END TESTING CODE - - - i=resi - j=resj - - itypi=itype(i) - dxi=dc_norm(1,nres+i) - dyi=dc_norm(2,nres+i) - dzi=dc_norm(3,nres+i) - dsci_inv=vbld_inv(i+nres) - - itypj=itype(j) - xj=c(1,nres+j)-c(1,nres+i) - yj=c(2,nres+j)-c(2,nres+i) - zj=c(3,nres+j)-c(3,nres+i) - dxj=dc_norm(1,nres+j) - dyj=dc_norm(2,nres+j) - dzj=dc_norm(3,nres+j) - dscj_inv=vbld_inv(j+nres) - - chi1=chi(itypi,itypj) - chi2=chi(itypj,itypi) - chi12=chi1*chi2 - chip1=chip(itypi) - chip2=chip(itypj) - chip12=chip1*chip2 - alf1=alp(itypi) - alf2=alp(itypj) - alf12=0.5D0*(alf1+alf2) - - rrij=1.0D0/(xj*xj+yj*yj+zj*zj) - rij=dsqrt(rrij) ! sc_angular needs rij to really be the inverse -c The following are set in sc_angular -c erij(1)=xj*rij -c erij(2)=yj*rij -c erij(3)=zj*rij -c om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3) -c om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3) -c om12=dxi*dxj+dyi*dyj+dzi*dzj - call sc_angular - rij=1.0D0/rij ! Reset this so it makes sense - - sig0ij=sigma(itypi,itypj) - sig=sig0ij*dsqrt(1.0D0/sigsq) - - ljXs=sig-sig0ij - ljA=eps1*eps2rt**2*eps3rt**2 - ljB=ljA*bb(itypi,itypj) - ljA=ljA*aa(itypi,itypj) - ljxm=ljXs+(-2.0D0*aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) - - ssXs=d0cm - deltat1=1.0d0-om1 - deltat2=1.0d0+om2 - deltat12=om2-om1+2.0d0 - cosphi=om12-om1*om2 - ssA=akcm - ssB=akct*deltat12 - ssC=ss_depth - & +akth*(deltat1*deltat1+deltat2*deltat2) - & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi - ssxm=ssXs-0.5D0*ssB/ssA - -c-------TESTING CODE -c$$$c Some extra output -c$$$ ssm=ssC-0.25D0*ssB*ssB/ssA -c$$$ ljm=-0.25D0*ljB*bb(itypi,itypj)/aa(itypi,itypj) -c$$$ ssx0=ssB*ssB-4.0d0*ssA*ssC -c$$$ if (ssx0.gt.0.0d0) then -c$$$ ssx0=ssXs+0.5d0*(-ssB+sqrt(ssx0))/ssA -c$$$ else -c$$$ ssx0=ssxm -c$$$ endif -c$$$ ljx0=ljXs+(-aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) -c$$$ write(iout,'(a,4f8.2,2f15.2,3f6.2)')"SSENERGIES ", -c$$$ & ssxm,ljxm,ssx0,ljx0,ssm,ljm,om1,om2,om12 -c$$$ return -c-------END TESTING CODE - -c-------TESTING CODE -c Stop and plot energy and derivative as a function of distance - if (checkstop) then - ssm=ssC-0.25D0*ssB*ssB/ssA - ljm=-0.25D0*ljB*bb(itypi,itypj)/aa(itypi,itypj) - if (ssm.lt.ljm .and. - & dabs(rij-0.5d0*(ssxm+ljxm)).lt.0.35d0*(ljxm-ssxm)) then - nicheck=1000 - njcheck=1 - deps=0.5d-7 - else - checkstop=.false. - endif - endif - if (.not.checkstop) then - nicheck=0 - njcheck=-1 - endif - - do icheck=0,nicheck - do jcheck=-1,njcheck - if (checkstop) rij=(ssxm-1.0d0)+ - & ((ljxm-ssxm+2.0d0)*icheck)/nicheck+jcheck*deps -c-------END TESTING CODE - - if (rij.gt.ljxm) then - havebond=.false. - ljd=rij-ljXs - fac=(1.0D0/ljd)**expon - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) - eij=eps1*eps2rt*eps3rt*(e1+e2) - eps2der=eij*eps3rt - eps3der=eij*eps2rt - eij=eij*eps2rt*eps3rt - - sigder=-sig/sigsq - e1=e1*eps1*eps2rt**2*eps3rt**2 - ed=-expon*(e1+eij)/ljd - sigder=ed*sigder - eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1 - eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2 - eom12=eij*eps1_om12+eps2der*eps2rt_om12 - & -2.0D0*alf12*eps3der+sigder*sigsq_om12 - else if (rij.lt.ssxm) then - havebond=.true. - ssd=rij-ssXs - eij=ssA*ssd*ssd+ssB*ssd+ssC - - ed=2*akcm*ssd+akct*deltat12 - pom1=akct*ssd - pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi - eom1=-2*akth*deltat1-pom1-om2*pom2 - eom2= 2*akth*deltat2+pom1-om1*pom2 - eom12=pom2 - else - omega=v1ss+2.0d0*v2ss*cosphi+3.0d0*v3ss*cosphi*cosphi - - d_ssxm(1)=0.5D0*akct/ssA - d_ssxm(2)=-d_ssxm(1) - d_ssxm(3)=0.0D0 - - d_ljxm(1)=sig0ij/sqrt(sigsq**3) - d_ljxm(2)=d_ljxm(1)*sigsq_om2 - d_ljxm(3)=d_ljxm(1)*sigsq_om12 - d_ljxm(1)=d_ljxm(1)*sigsq_om1 - -c-------FIRST METHOD, DISCONTINUOUS SECOND DERIVATIVE - xm=0.5d0*(ssxm+ljxm) - do k=1,3 - d_xm(k)=0.5d0*(d_ssxm(k)+d_ljxm(k)) - enddo - if (rij.lt.xm) then - havebond=.true. - ssm=ssC-0.25D0*ssB*ssB/ssA - d_ssm(1)=0.5D0*akct*ssB/ssA - d_ssm(2)=2.0D0*akth*deltat2-om1*omega-d_ssm(1) - d_ssm(1)=-2.0D0*akth*deltat1-om2*omega+d_ssm(1) - d_ssm(3)=omega - f1=(rij-xm)/(ssxm-xm) - f2=(rij-ssxm)/(xm-ssxm) - h1=h_base(f1,hd1) - h2=h_base(f2,hd2) - eij=ssm*h1+Ht*h2 - delta_inv=1.0d0/(xm-ssxm) - deltasq_inv=delta_inv*delta_inv - fac=ssm*hd1-Ht*hd2 - fac1=deltasq_inv*fac*(xm-rij) - fac2=deltasq_inv*fac*(rij-ssxm) - ed=delta_inv*(Ht*hd2-ssm*hd1) - eom1=fac1*d_ssxm(1)+fac2*d_xm(1)+h1*d_ssm(1) - eom2=fac1*d_ssxm(2)+fac2*d_xm(2)+h1*d_ssm(2) - eom12=fac1*d_ssxm(3)+fac2*d_xm(3)+h1*d_ssm(3) - else - havebond=.false. - ljm=-0.25D0*ljB*bb(itypi,itypj)/aa(itypi,itypj) - d_ljm(1)=-0.5D0*bb(itypi,itypj)/aa(itypi,itypj)*ljB - d_ljm(2)=d_ljm(1)*(0.5D0*eps2rt_om2/eps2rt+alf2/eps3rt) - d_ljm(3)=d_ljm(1)*(0.5D0*eps1_om12+0.5D0*eps2rt_om12/eps2rt- - + alf12/eps3rt) - d_ljm(1)=d_ljm(1)*(0.5D0*eps2rt_om1/eps2rt-alf1/eps3rt) - f1=(rij-ljxm)/(xm-ljxm) - f2=(rij-xm)/(ljxm-xm) - h1=h_base(f1,hd1) - h2=h_base(f2,hd2) - eij=Ht*h1+ljm*h2 - delta_inv=1.0d0/(ljxm-xm) - deltasq_inv=delta_inv*delta_inv - fac=Ht*hd1-ljm*hd2 - fac1=deltasq_inv*fac*(ljxm-rij) - fac2=deltasq_inv*fac*(rij-xm) - ed=delta_inv*(ljm*hd2-Ht*hd1) - eom1=fac1*d_xm(1)+fac2*d_ljxm(1)+h2*d_ljm(1) - eom2=fac1*d_xm(2)+fac2*d_ljxm(2)+h2*d_ljm(2) - eom12=fac1*d_xm(3)+fac2*d_ljxm(3)+h2*d_ljm(3) - endif -c-------END FIRST METHOD, DISCONTINUOUS SECOND DERIVATIVE - -c-------SECOND METHOD, CONTINUOUS SECOND DERIVATIVE -c$$$ ssd=rij-ssXs -c$$$ ljd=rij-ljXs -c$$$ fac1=rij-ljxm -c$$$ fac2=rij-ssxm -c$$$ -c$$$ d_ljB(1)=ljB*(eps2rt_om1/eps2rt-2.0d0*alf1/eps3rt) -c$$$ d_ljB(2)=ljB*(eps2rt_om2/eps2rt+2.0d0*alf2/eps3rt) -c$$$ d_ljB(3)=ljB*(eps1_om12+eps2rt_om12/eps2rt-2.0d0*alf12/eps3rt) -c$$$ -c$$$ ssm=ssC-0.25D0*ssB*ssB/ssA -c$$$ d_ssm(1)=0.5D0*akct*ssB/ssA -c$$$ d_ssm(2)=2.0D0*akth*deltat2-om1*omega-d_ssm(1) -c$$$ d_ssm(1)=-2.0D0*akth*deltat1-om2*omega+d_ssm(1) -c$$$ d_ssm(3)=omega -c$$$ -c$$$ ljm=-0.25D0*bb(itypi,itypj)/aa(itypi,itypj) -c$$$ do k=1,3 -c$$$ d_ljm(k)=ljm*d_ljB(k) -c$$$ enddo -c$$$ ljm=ljm*ljB -c$$$ -c$$$ ss=ssA*ssd*ssd+ssB*ssd+ssC -c$$$ d_ss(0)=2.0d0*ssA*ssd+ssB -c$$$ d_ss(2)=akct*ssd -c$$$ d_ss(1)=-d_ss(2)-2.0d0*akth*deltat1-om2*omega -c$$$ d_ss(2)=d_ss(2)+2.0d0*akth*deltat2-om1*omega -c$$$ d_ss(3)=omega -c$$$ -c$$$ ljf=bb(itypi,itypj)/aa(itypi,itypj) -c$$$ ljf=9.0d0*ljf*(-0.5d0*ljf)**(1.0d0/3.0d0) -c$$$ d_ljf(0)=ljf*2.0d0*ljB*fac1 -c$$$ do k=1,3 -c$$$ d_ljf(k)=d_ljm(k)+ljf*(d_ljB(k)*fac1*fac1- -c$$$ & 2.0d0*ljB*fac1*d_ljxm(k)) -c$$$ enddo -c$$$ ljf=ljm+ljf*ljB*fac1*fac1 -c$$$ -c$$$ f1=(rij-ljxm)/(ssxm-ljxm) -c$$$ f2=(rij-ssxm)/(ljxm-ssxm) -c$$$ h1=h_base(f1,hd1) -c$$$ h2=h_base(f2,hd2) -c$$$ eij=ss*h1+ljf*h2 -c$$$ delta_inv=1.0d0/(ljxm-ssxm) -c$$$ deltasq_inv=delta_inv*delta_inv -c$$$ fac=ljf*hd2-ss*hd1 -c$$$ ed=d_ss(0)*h1+d_ljf(0)*h2+delta_inv*fac -c$$$ eom1=d_ss(1)*h1+d_ljf(1)*h2+deltasq_inv*fac* -c$$$ & (fac1*d_ssxm(1)-fac2*(d_ljxm(1))) -c$$$ eom2=d_ss(2)*h1+d_ljf(2)*h2+deltasq_inv*fac* -c$$$ & (fac1*d_ssxm(2)-fac2*(d_ljxm(2))) -c$$$ eom12=d_ss(3)*h1+d_ljf(3)*h2+deltasq_inv*fac* -c$$$ & (fac1*d_ssxm(3)-fac2*(d_ljxm(3))) -c$$$ -c$$$ havebond=.false. -c$$$ if (ed.gt.0.0d0) havebond=.true. -c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE - - endif - - if (havebond) then -#ifndef CLUST -#ifndef WHAM -c if (dyn_ssbond_ij(i,j).eq.1.0d300) then -c write(iout,'(a15,f12.2,f8.1,2i5)') -c & "SSBOND_E_FORM",totT,t_bath,i,j -c endif -#endif -#endif - dyn_ssbond_ij(i,j)=eij - else if (.not.havebond .and. dyn_ssbond_ij(i,j).lt.1.0d300) then - dyn_ssbond_ij(i,j)=1.0d300 -#ifndef CLUST -#ifndef WHAM -c write(iout,'(a15,f12.2,f8.1,2i5)') -c & "SSBOND_E_BREAK",totT,t_bath,i,j -#endif -#endif - endif - -c-------TESTING CODE - if (checkstop) then - if (jcheck.eq.0) write(iout,'(a,3f15.8,$)') - & "CHECKSTOP",rij,eij,ed - echeck(jcheck)=eij - endif - enddo - if (checkstop) then - write(iout,'(f15.8)')(echeck(1)-echeck(-1))*0.5d0/deps - endif - enddo - if (checkstop) then - transgrad=.true. - checkstop=.false. - endif -c-------END TESTING CODE - - do k=1,3 - dcosom1(k)=(dc_norm(k,nres+i)-om1*erij(k))/rij - dcosom2(k)=(dc_norm(k,nres+j)-om2*erij(k))/rij - enddo - do k=1,3 - gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k) - enddo - do k=1,3 - gvdwx(k,i)=gvdwx(k,i)-gg(k) - & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) - & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv - gvdwx(k,j)=gvdwx(k,j)+gg(k) - & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) - & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv - enddo -cgrad do k=i,j-1 -cgrad do l=1,3 -cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l) -cgrad enddo -cgrad enddo - - do l=1,3 - gvdwc(l,i)=gvdwc(l,i)-gg(l) - gvdwc(l,j)=gvdwc(l,j)+gg(l) - enddo - - return - end - -C----------------------------------------------------------------------------- - - double precision function h_base(x,deriv) -c A smooth function going 0->1 in range [0,1] -c It should NOT be called outside range [0,1], it will not work there. - implicit none - -c Input arguments - double precision x - -c Output arguments - double precision deriv - -c Local variables - double precision xsq - - -c Two parabolas put together. First derivative zero at extrema -c$$$ if (x.lt.0.5D0) then -c$$$ h_base=2.0D0*x*x -c$$$ deriv=4.0D0*x -c$$$ else -c$$$ deriv=1.0D0-x -c$$$ h_base=1.0D0-2.0D0*deriv*deriv -c$$$ deriv=4.0D0*deriv -c$$$ endif - -c Third degree polynomial. First derivative zero at extrema - h_base=x*x*(3.0d0-2.0d0*x) - deriv=6.0d0*x*(1.0d0-x) - -c Fifth degree polynomial. First and second derivatives zero at extrema -c$$$ xsq=x*x -c$$$ h_base=x*xsq*(6.0d0*xsq-15.0d0*x+10.0d0) -c$$$ deriv=x-1.0d0 -c$$$ deriv=deriv*deriv -c$$$ deriv=30.0d0*xsq*deriv - - return - end - -c---------------------------------------------------------------------------- - - subroutine dyn_set_nss -c Adjust nss and other relevant variables based on dyn_ssbond_ij -c implicit none - -c Includes - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.SBRIDGE' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.SETUP' -#ifndef CLUST -#ifndef WHAM - include 'COMMON.MD' -#endif -#endif - -c Local variables - double precision emin - integer i,j,imin - integer diff,allflag(maxdim),allnss, - & allihpb(maxdim),alljhpb(maxdim), - & newnss,newihpb(maxdim),newjhpb(maxdim) - logical found - integer i_newnss(max_fg_procs),displ(max_fg_procs) - integer g_newihpb(maxdim),g_newjhpb(maxdim),g_newnss - - allnss=0 - do i=1,nres-1 - do j=i+1,nres - if (dyn_ssbond_ij(i,j).lt.1.0d300) then - allnss=allnss+1 - allflag(allnss)=0 - allihpb(allnss)=i - alljhpb(allnss)=j - endif - enddo - enddo - -cmc write(iout,*)"ALLNSS ",allnss,(allihpb(i),alljhpb(i),i=1,allnss) - - 1 emin=1.0d300 - do i=1,allnss - if (allflag(i).eq.0 .and. - & dyn_ssbond_ij(allihpb(i),alljhpb(i)).lt.emin) then - emin=dyn_ssbond_ij(allihpb(i),alljhpb(i)) - imin=i - endif - enddo - if (emin.lt.1.0d300) then - allflag(imin)=1 - do i=1,allnss - if (allflag(i).eq.0 .and. - & (allihpb(i).eq.allihpb(imin) .or. - & alljhpb(i).eq.allihpb(imin) .or. - & allihpb(i).eq.alljhpb(imin) .or. - & alljhpb(i).eq.alljhpb(imin))) then - allflag(i)=-1 - endif - enddo - goto 1 - endif - -cmc write(iout,*)"ALLNSS ",allnss,(allihpb(i),alljhpb(i),i=1,allnss) - - newnss=0 - do i=1,allnss - if (allflag(i).eq.1) then - newnss=newnss+1 - newihpb(newnss)=allihpb(i) - newjhpb(newnss)=alljhpb(i) - endif - enddo - -#ifdef MPI - if (nfgtasks.gt.1)then - - call MPI_Reduce(newnss,g_newnss,1, - & MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR) - call MPI_Gather(newnss,1,MPI_INTEGER, - & i_newnss,1,MPI_INTEGER,king,FG_COMM,IERR) - displ(0)=0 - do i=1,nfgtasks-1,1 - displ(i)=i_newnss(i-1)+displ(i-1) - enddo - call MPI_Gatherv(newihpb,newnss,MPI_INTEGER, - & g_newihpb,i_newnss,displ,MPI_INTEGER, - & king,FG_COMM,IERR) - call MPI_Gatherv(newjhpb,newnss,MPI_INTEGER, - & g_newjhpb,i_newnss,displ,MPI_INTEGER, - & king,FG_COMM,IERR) - if(fg_rank.eq.0) then -c print *,'g_newnss',g_newnss -c print *,'g_newihpb',(g_newihpb(i),i=1,g_newnss) -c print *,'g_newjhpb',(g_newjhpb(i),i=1,g_newnss) - newnss=g_newnss - do i=1,newnss - newihpb(i)=g_newihpb(i) - newjhpb(i)=g_newjhpb(i) - enddo - endif - endif -#endif - - diff=newnss-nss - -cmc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss) - - do i=1,nss - found=.false. - do j=1,newnss - if (idssb(i).eq.newihpb(j) .and. - & jdssb(i).eq.newjhpb(j)) found=.true. - enddo -#ifndef CLUST -#ifndef WHAM - if (.not.found.and.fg_rank.eq.0) - & write(iout,'(a15,f12.2,f8.1,2i5)') - & "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i) -#endif -#endif - enddo - - do i=1,newnss - found=.false. - do j=1,nss - if (newihpb(i).eq.idssb(j) .and. - & newjhpb(i).eq.jdssb(j)) found=.true. - enddo -#ifndef CLUST -#ifndef WHAM - if (.not.found.and.fg_rank.eq.0) - & write(iout,'(a15,f12.2,f8.1,2i5)') - & "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i) -#endif -#endif - enddo - - nss=newnss - do i=1,nss - idssb(i)=newihpb(i) - jdssb(i)=newjhpb(i) - enddo - - return - end - -c---------------------------------------------------------------------------- - -#ifdef WHAM - subroutine read_ssHist - implicit none - -c Includes - include 'DIMENSIONS' - include "DIMENSIONS.FREE" - include 'COMMON.FREE' - -c Local variables - integer i,j - character*80 controlcard - - do i=1,dyn_nssHist - call card_concat(controlcard,.true.) - read(controlcard,*) - & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0)) - enddo - - return - end -#endif - -c---------------------------------------------------------------------------- - - -C----------------------------------------------------------------------------- -C----------------------------------------------------------------------------- -C----------------------------------------------------------------------------- -C----------------------------------------------------------------------------- -C----------------------------------------------------------------------------- -C----------------------------------------------------------------------------- -C----------------------------------------------------------------------------- - -c$$$c----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine ss_relax(i_in,j_in) -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.INTERACT' -c$$$ -c$$$c Input arguments -c$$$ integer i_in,j_in -c$$$ -c$$$c Local variables -c$$$ integer i,iretcode,nfun_sc -c$$$ logical scfail -c$$$ double precision var(maxvar),e_sc,etot -c$$$ -c$$$ -c$$$ mask_r=.true. -c$$$ do i=nnt,nct -c$$$ mask_side(i)=0 -c$$$ enddo -c$$$ mask_side(i_in)=1 -c$$$ mask_side(j_in)=1 -c$$$ -c$$$c Minimize the two selected side-chains -c$$$ call overlap_sc(scfail) ! Better not fail! -c$$$ call minimize_sc(e_sc,var,iretcode,nfun_sc) -c$$$ -c$$$ mask_r=.false. -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$c------------------------------------------------------------- -c$$$ -c$$$ subroutine minimize_sc(etot_sc,iretcode,nfun) -c$$$c Minimize side-chains only, starting from geom but without modifying -c$$$c bond lengths. -c$$$c If mask_r is already set, only the selected side-chains are minimized, -c$$$c otherwise all side-chains are minimized keeping the backbone frozen. -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.GEO' -c$$$ include 'COMMON.MINIM' -c$$$ integer icall -c$$$ common /srutu/ icall -c$$$ -c$$$c Output arguments -c$$$ double precision etot_sc -c$$$ integer iretcode,nfun -c$$$ -c$$$c External functions/subroutines -c$$$ external func_sc,grad_sc,fdum -c$$$ -c$$$c Local variables -c$$$ integer liv,lv -c$$$ parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) -c$$$ integer iv(liv) -c$$$ double precision rdum(1) -c$$$ double precision d(maxvar),v(1:lv),x(maxvar),xx(maxvar) -c$$$ integer idum(1) -c$$$ integer i,nvar_restr -c$$$ -c$$$ -c$$$cmc start_minim=.true. -c$$$ call deflt(2,iv,liv,lv,v) -c$$$* 12 means fresh start, dont call deflt -c$$$ iv(1)=12 -c$$$* max num of fun calls -c$$$ if (maxfun.eq.0) maxfun=500 -c$$$ iv(17)=maxfun -c$$$* max num of iterations -c$$$ if (maxmin.eq.0) maxmin=1000 -c$$$ iv(18)=maxmin -c$$$* controls output -c$$$ iv(19)=1 -c$$$* selects output unit -c$$$ iv(21)=0 -c$$$c iv(21)=iout ! DEBUG -c$$$c iv(21)=8 ! DEBUG -c$$$* 1 means to print out result -c$$$ iv(22)=0 -c$$$c iv(22)=1 ! DEBUG -c$$$* 1 means to print out summary stats -c$$$ iv(23)=0 -c$$$c iv(23)=1 ! DEBUG -c$$$* 1 means to print initial x and d -c$$$ iv(24)=0 -c$$$c iv(24)=1 ! DEBUG -c$$$* min val for v(radfac) default is 0.1 -c$$$ v(24)=0.1D0 -c$$$* max val for v(radfac) default is 4.0 -c$$$ v(25)=2.0D0 -c$$$c v(25)=4.0D0 -c$$$* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) -c$$$* the sumsl default is 0.1 -c$$$ v(26)=0.1D0 -c$$$* false conv if (act fnctn decrease) .lt. v(34) -c$$$* the sumsl default is 100*machep -c$$$ v(34)=v(34)/100.0D0 -c$$$* absolute convergence -c$$$ if (tolf.eq.0.0D0) tolf=1.0D-4 -c$$$ v(31)=tolf -c$$$* relative convergence -c$$$ if (rtolf.eq.0.0D0) rtolf=1.0D-1 -c$$$ v(32)=rtolf -c$$$* controls initial step size -c$$$ v(35)=1.0D-1 -c$$$* large vals of d correspond to small components of step -c$$$ do i=1,nphi -c$$$ d(i)=1.0D-1 -c$$$ enddo -c$$$ do i=nphi+1,nvar -c$$$ d(i)=1.0D-1 -c$$$ enddo -c$$$ -c$$$ call geom_to_var(nvar,x) -c$$$ IF (mask_r) THEN -c$$$ do i=1,nres ! Just in case... -c$$$ mask_phi(i)=0 -c$$$ mask_theta(i)=0 -c$$$ enddo -c$$$ call x2xx(x,xx,nvar_restr) -c$$$ call sumsl(nvar_restr,d,xx,func_sc,grad_sc, -c$$$ & iv,liv,lv,v,idum,rdum,fdum) -c$$$ call xx2x(x,xx) -c$$$ ELSE -c$$$c When minimizing ALL side-chains, etotal_sc is a little -c$$$c faster if we don't set mask_r -c$$$ do i=1,nres -c$$$ mask_phi(i)=0 -c$$$ mask_theta(i)=0 -c$$$ mask_side(i)=1 -c$$$ enddo -c$$$ call x2xx(x,xx,nvar_restr) -c$$$ call sumsl(nvar_restr,d,xx,func_sc,grad_sc, -c$$$ & iv,liv,lv,v,idum,rdum,fdum) -c$$$ call xx2x(x,xx) -c$$$ ENDIF -c$$$ call var_to_geom(nvar,x) -c$$$ call chainbuild_sc -c$$$ etot_sc=v(10) -c$$$ iretcode=iv(1) -c$$$ nfun=iv(6) -c$$$ return -c$$$ end -c$$$ -c$$$C-------------------------------------------------------------------------- -c$$$ -c$$$ subroutine chainbuild_sc -c$$$ implicit none -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.INTERACT' -c$$$ -c$$$c Local variables -c$$$ integer i -c$$$ -c$$$ -c$$$ do i=nnt,nct -c$$$ if (.not.mask_r .or. mask_side(i).eq.1) then -c$$$ call locate_side_chain(i) -c$$$ endif -c$$$ enddo -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$C-------------------------------------------------------------------------- -c$$$ -c$$$ subroutine func_sc(n,x,nf,f,uiparm,urparm,ufparm) -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.MINIM' -c$$$ include 'COMMON.IOUNITS' -c$$$ -c$$$c Input arguments -c$$$ integer n -c$$$ double precision x(maxvar) -c$$$ double precision ufparm -c$$$ external ufparm -c$$$ -c$$$c Input/Output arguments -c$$$ integer nf -c$$$ integer uiparm(1) -c$$$ double precision urparm(1) -c$$$ -c$$$c Output arguments -c$$$ double precision f -c$$$ -c$$$c Local variables -c$$$ double precision energia(0:n_ene) -c$$$#ifdef OSF -c$$$c Variables used to intercept NaNs -c$$$ double precision x_sum -c$$$ integer i_NAN -c$$$#endif -c$$$ -c$$$ -c$$$ nfl=nf -c$$$ icg=mod(nf,2)+1 -c$$$ -c$$$#ifdef OSF -c$$$c Intercept NaNs in the coordinates, before calling etotal_sc -c$$$ x_sum=0.D0 -c$$$ do i_NAN=1,n -c$$$ x_sum=x_sum+x(i_NAN) -c$$$ enddo -c$$$c Calculate the energy only if the coordinates are ok -c$$$ if ((.not.(x_sum.lt.0.D0)) .and. (.not.(x_sum.ge.0.D0))) then -c$$$ write(iout,*)" *** func_restr_sc : Found NaN in coordinates" -c$$$ f=1.0D+77 -c$$$ nf=0 -c$$$ else -c$$$#endif -c$$$ -c$$$ call var_to_geom_restr(n,x) -c$$$ call zerograd -c$$$ call chainbuild_sc -c$$$ call etotal_sc(energia(0)) -c$$$ f=energia(0) -c$$$ if (energia(1).eq.1.0D20 .or. energia(0).eq.1.0D99) nf=0 -c$$$ -c$$$#ifdef OSF -c$$$ endif -c$$$#endif -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$c------------------------------------------------------- -c$$$ -c$$$ subroutine grad_sc(n,x,nf,g,uiparm,urparm,ufparm) -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.INTERACT' -c$$$ include 'COMMON.MINIM' -c$$$ -c$$$c Input arguments -c$$$ integer n -c$$$ double precision x(maxvar) -c$$$ double precision ufparm -c$$$ external ufparm -c$$$ -c$$$c Input/Output arguments -c$$$ integer nf -c$$$ integer uiparm(1) -c$$$ double precision urparm(1) -c$$$ -c$$$c Output arguments -c$$$ double precision g(maxvar) -c$$$ -c$$$c Local variables -c$$$ double precision f,gphii,gthetai,galphai,gomegai -c$$$ integer ig,ind,i,j,k,igall,ij -c$$$ -c$$$ -c$$$ icg=mod(nf,2)+1 -c$$$ if (nf-nfl+1) 20,30,40 -c$$$ 20 call func_sc(n,x,nf,f,uiparm,urparm,ufparm) -c$$$c write (iout,*) 'grad 20' -c$$$ if (nf.eq.0) return -c$$$ goto 40 -c$$$ 30 call var_to_geom_restr(n,x) -c$$$ call chainbuild_sc -c$$$C -c$$$C Evaluate the derivatives of virtual bond lengths and SC vectors in variables. -c$$$C -c$$$ 40 call cartder -c$$$C -c$$$C Convert the Cartesian gradient into internal-coordinate gradient. -c$$$C -c$$$ -c$$$ ig=0 -c$$$ ind=nres-2 -c$$$ do i=2,nres-2 -c$$$ IF (mask_phi(i+2).eq.1) THEN -c$$$ gphii=0.0D0 -c$$$ do j=i+1,nres-1 -c$$$ ind=ind+1 -c$$$ do k=1,3 -c$$$ gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg) -c$$$ gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg) -c$$$ enddo -c$$$ enddo -c$$$ ig=ig+1 -c$$$ g(ig)=gphii -c$$$ ELSE -c$$$ ind=ind+nres-1-i -c$$$ ENDIF -c$$$ enddo -c$$$ -c$$$ -c$$$ ind=0 -c$$$ do i=1,nres-2 -c$$$ IF (mask_theta(i+2).eq.1) THEN -c$$$ ig=ig+1 -c$$$ gthetai=0.0D0 -c$$$ do j=i+1,nres-1 -c$$$ ind=ind+1 -c$$$ do k=1,3 -c$$$ gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg) -c$$$ gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg) -c$$$ enddo -c$$$ enddo -c$$$ g(ig)=gthetai -c$$$ ELSE -c$$$ ind=ind+nres-1-i -c$$$ ENDIF -c$$$ enddo -c$$$ -c$$$ do i=2,nres-1 -c$$$ if (itype(i).ne.10) then -c$$$ IF (mask_side(i).eq.1) THEN -c$$$ ig=ig+1 -c$$$ galphai=0.0D0 -c$$$ do k=1,3 -c$$$ galphai=galphai+dxds(k,i)*gradx(k,i,icg) -c$$$ enddo -c$$$ g(ig)=galphai -c$$$ ENDIF -c$$$ endif -c$$$ enddo -c$$$ -c$$$ -c$$$ do i=2,nres-1 -c$$$ if (itype(i).ne.10) then -c$$$ IF (mask_side(i).eq.1) THEN -c$$$ ig=ig+1 -c$$$ gomegai=0.0D0 -c$$$ do k=1,3 -c$$$ gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg) -c$$$ enddo -c$$$ g(ig)=gomegai -c$$$ ENDIF -c$$$ endif -c$$$ enddo -c$$$ -c$$$C -c$$$C Add the components corresponding to local energy terms. -c$$$C -c$$$ -c$$$ ig=0 -c$$$ igall=0 -c$$$ do i=4,nres -c$$$ igall=igall+1 -c$$$ if (mask_phi(i).eq.1) then -c$$$ ig=ig+1 -c$$$ g(ig)=g(ig)+gloc(igall,icg) -c$$$ endif -c$$$ enddo -c$$$ -c$$$ do i=3,nres -c$$$ igall=igall+1 -c$$$ if (mask_theta(i).eq.1) then -c$$$ ig=ig+1 -c$$$ g(ig)=g(ig)+gloc(igall,icg) -c$$$ endif -c$$$ enddo -c$$$ -c$$$ do ij=1,2 -c$$$ do i=2,nres-1 -c$$$ if (itype(i).ne.10) then -c$$$ igall=igall+1 -c$$$ if (mask_side(i).eq.1) then -c$$$ ig=ig+1 -c$$$ g(ig)=g(ig)+gloc(igall,icg) -c$$$ endif -c$$$ endif -c$$$ enddo -c$$$ enddo -c$$$ -c$$$cd do i=1,ig -c$$$cd write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i) -c$$$cd enddo -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$C----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine etotal_sc(energy_sc) -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.INTERACT' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.FFIELD' -c$$$ -c$$$c Output arguments -c$$$ double precision energy_sc(0:n_ene) -c$$$ -c$$$c Local variables -c$$$ double precision evdw,escloc -c$$$ integer i,j -c$$$ -c$$$ -c$$$ do i=1,n_ene -c$$$ energy_sc(i)=0.0D0 -c$$$ enddo -c$$$ -c$$$ if (mask_r) then -c$$$ call egb_sc(evdw) -c$$$ call esc_sc(escloc) -c$$$ else -c$$$ call egb(evdw) -c$$$ call esc(escloc) -c$$$ endif -c$$$ -c$$$ if (evdw.eq.1.0D20) then -c$$$ energy_sc(0)=evdw -c$$$ else -c$$$ energy_sc(0)=wsc*evdw+wscloc*escloc -c$$$ endif -c$$$ energy_sc(1)=evdw -c$$$ energy_sc(12)=escloc -c$$$ -c$$$C -c$$$C Sum up the components of the Cartesian gradient. -c$$$C -c$$$ do i=1,nct -c$$$ do j=1,3 -c$$$ gradx(j,i,icg)=wsc*gvdwx(j,i) -c$$$ enddo -c$$$ enddo -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$C----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine egb_sc(evdw) -c$$$C -c$$$C This subroutine calculates the interaction energy of nonbonded side chains -c$$$C assuming the Gay-Berne potential of interaction. -c$$$C -c$$$ implicit real*8 (a-h,o-z) -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.GEO' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.LOCAL' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.NAMES' -c$$$ include 'COMMON.INTERACT' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.CALC' -c$$$ include 'COMMON.CONTROL' -c$$$ logical lprn -c$$$ evdw=0.0D0 -c$$$ energy_dec=.false. -c$$$c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon -c$$$ evdw=0.0D0 -c$$$ lprn=.false. -c$$$c if (icall.eq.0) lprn=.false. -c$$$ ind=0 -c$$$ do i=iatsc_s,iatsc_e -c$$$ itypi=itype(i) -c$$$ itypi1=itype(i+1) -c$$$ xi=c(1,nres+i) -c$$$ yi=c(2,nres+i) -c$$$ zi=c(3,nres+i) -c$$$ dxi=dc_norm(1,nres+i) -c$$$ dyi=dc_norm(2,nres+i) -c$$$ dzi=dc_norm(3,nres+i) -c$$$c dsci_inv=dsc_inv(itypi) -c$$$ dsci_inv=vbld_inv(i+nres) -c$$$c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres) -c$$$c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi -c$$$C -c$$$C Calculate SC interaction energy. -c$$$C -c$$$ do iint=1,nint_gr(i) -c$$$ do j=istart(i,iint),iend(i,iint) -c$$$ IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN -c$$$ ind=ind+1 -c$$$ itypj=itype(j) -c$$$c dscj_inv=dsc_inv(itypj) -c$$$ dscj_inv=vbld_inv(j+nres) -c$$$c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv, -c$$$c & 1.0d0/vbld(j+nres) -c$$$c write (iout,*) "i",i," j", j," itype",itype(i),itype(j) -c$$$ sig0ij=sigma(itypi,itypj) -c$$$ chi1=chi(itypi,itypj) -c$$$ chi2=chi(itypj,itypi) -c$$$ chi12=chi1*chi2 -c$$$ chip1=chip(itypi) -c$$$ chip2=chip(itypj) -c$$$ chip12=chip1*chip2 -c$$$ alf1=alp(itypi) -c$$$ alf2=alp(itypj) -c$$$ alf12=0.5D0*(alf1+alf2) -c$$$C For diagnostics only!!! -c$$$c chi1=0.0D0 -c$$$c chi2=0.0D0 -c$$$c chi12=0.0D0 -c$$$c chip1=0.0D0 -c$$$c chip2=0.0D0 -c$$$c chip12=0.0D0 -c$$$c alf1=0.0D0 -c$$$c alf2=0.0D0 -c$$$c alf12=0.0D0 -c$$$ xj=c(1,nres+j)-xi -c$$$ yj=c(2,nres+j)-yi -c$$$ zj=c(3,nres+j)-zi -c$$$ dxj=dc_norm(1,nres+j) -c$$$ dyj=dc_norm(2,nres+j) -c$$$ dzj=dc_norm(3,nres+j) -c$$$c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi -c$$$c write (iout,*) "j",j," dc_norm", -c$$$c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j) -c$$$ rrij=1.0D0/(xj*xj+yj*yj+zj*zj) -c$$$ rij=dsqrt(rrij) -c$$$C Calculate angle-dependent terms of energy and contributions to their -c$$$C derivatives. -c$$$ call sc_angular -c$$$ sigsq=1.0D0/sigsq -c$$$ sig=sig0ij*dsqrt(sigsq) -c$$$ rij_shift=1.0D0/rij-sig+sig0ij -c$$$c for diagnostics; uncomment -c$$$c rij_shift=1.2*sig0ij -c$$$C I hate to put IF's in the loops, but here don't have another choice!!!! -c$$$ if (rij_shift.le.0.0D0) then -c$$$ evdw=1.0D20 -c$$$cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') -c$$$cd & restyp(itypi),i,restyp(itypj),j, -c$$$cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) -c$$$ return -c$$$ endif -c$$$ sigder=-sig*sigsq -c$$$c--------------------------------------------------------------- -c$$$ rij_shift=1.0D0/rij_shift -c$$$ fac=rij_shift**expon -c$$$ e1=fac*fac*aa(itypi,itypj) -c$$$ e2=fac*bb(itypi,itypj) -c$$$ evdwij=eps1*eps2rt*eps3rt*(e1+e2) -c$$$ eps2der=evdwij*eps3rt -c$$$ eps3der=evdwij*eps2rt -c$$$c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt, -c$$$c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2 -c$$$ evdwij=evdwij*eps2rt*eps3rt -c$$$ evdw=evdw+evdwij -c$$$ if (lprn) then -c$$$ sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) -c$$$ epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -c$$$ write (iout,'(2(a3,i3,2x),17(0pf7.3))') -c$$$ & restyp(itypi),i,restyp(itypj),j, -c$$$ & epsi,sigm,chi1,chi2,chip1,chip2, -c$$$ & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, -c$$$ & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, -c$$$ & evdwij -c$$$ endif -c$$$ -c$$$ if (energy_dec) write (iout,'(a6,2i,0pf7.3)') -c$$$ & 'evdw',i,j,evdwij -c$$$ -c$$$C Calculate gradient components. -c$$$ e1=e1*eps1*eps2rt**2*eps3rt**2 -c$$$ fac=-expon*(e1+evdwij)*rij_shift -c$$$ sigder=fac*sigder -c$$$ fac=rij*fac -c$$$c fac=0.0d0 -c$$$C Calculate the radial part of the gradient -c$$$ gg(1)=xj*fac -c$$$ gg(2)=yj*fac -c$$$ gg(3)=zj*fac -c$$$C Calculate angular part of the gradient. -c$$$ call sc_grad -c$$$ ENDIF -c$$$ enddo ! j -c$$$ enddo ! iint -c$$$ enddo ! i -c$$$ energy_dec=.false. -c$$$ return -c$$$ end -c$$$ -c$$$c----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine esc_sc(escloc) -c$$$C Calculate the local energy of a side chain and its derivatives in the -c$$$C corresponding virtual-bond valence angles THETA and the spherical angles -c$$$C ALPHA and OMEGA. -c$$$ implicit real*8 (a-h,o-z) -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.GEO' -c$$$ include 'COMMON.LOCAL' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.INTERACT' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.NAMES' -c$$$ include 'COMMON.FFIELD' -c$$$ include 'COMMON.CONTROL' -c$$$ double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3), -c$$$ & ddersc0(3),ddummy(3),xtemp(3),temp(3) -c$$$ common /sccalc/ time11,time12,time112,theti,it,nlobit -c$$$ delta=0.02d0*pi -c$$$ escloc=0.0D0 -c$$$c write (iout,'(a)') 'ESC' -c$$$ do i=loc_start,loc_end -c$$$ IF (mask_side(i).eq.1) THEN -c$$$ it=itype(i) -c$$$ if (it.eq.10) goto 1 -c$$$ nlobit=nlob(it) -c$$$c print *,'i=',i,' it=',it,' nlobit=',nlobit -c$$$c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad -c$$$ theti=theta(i+1)-pipol -c$$$ x(1)=dtan(theti) -c$$$ x(2)=alph(i) -c$$$ x(3)=omeg(i) -c$$$ -c$$$ if (x(2).gt.pi-delta) then -c$$$ xtemp(1)=x(1) -c$$$ xtemp(2)=pi-delta -c$$$ xtemp(3)=x(3) -c$$$ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.) -c$$$ xtemp(2)=pi -c$$$ call enesc(xtemp,escloci1,dersc1,ddummy,.false.) -c$$$ call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2), -c$$$ & escloci,dersc(2)) -c$$$ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1), -c$$$ & ddersc0(1),dersc(1)) -c$$$ call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3), -c$$$ & ddersc0(3),dersc(3)) -c$$$ xtemp(2)=pi-delta -c$$$ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.) -c$$$ xtemp(2)=pi -c$$$ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.) -c$$$ call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1, -c$$$ & dersc0(2),esclocbi,dersc02) -c$$$ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1), -c$$$ & dersc12,dersc01) -c$$$ call splinthet(x(2),0.5d0*delta,ss,ssd) -c$$$ dersc0(1)=dersc01 -c$$$ dersc0(2)=dersc02 -c$$$ dersc0(3)=0.0d0 -c$$$ do k=1,3 -c$$$ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k) -c$$$ enddo -c$$$ dersc(2)=dersc(2)+ssd*(escloci-esclocbi) -c$$$c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci, -c$$$c & esclocbi,ss,ssd -c$$$ escloci=ss*escloci+(1.0d0-ss)*esclocbi -c$$$c escloci=esclocbi -c$$$c write (iout,*) escloci -c$$$ else if (x(2).lt.delta) then -c$$$ xtemp(1)=x(1) -c$$$ xtemp(2)=delta -c$$$ xtemp(3)=x(3) -c$$$ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.) -c$$$ xtemp(2)=0.0d0 -c$$$ call enesc(xtemp,escloci1,dersc1,ddummy,.false.) -c$$$ call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2), -c$$$ & escloci,dersc(2)) -c$$$ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1), -c$$$ & ddersc0(1),dersc(1)) -c$$$ call spline2(x(2),delta,-delta,dersc0(3),dersc1(3), -c$$$ & ddersc0(3),dersc(3)) -c$$$ xtemp(2)=delta -c$$$ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.) -c$$$ xtemp(2)=0.0d0 -c$$$ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.) -c$$$ call spline1(x(2),delta,-delta,esclocbi0,esclocbi1, -c$$$ & dersc0(2),esclocbi,dersc02) -c$$$ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1), -c$$$ & dersc12,dersc01) -c$$$ dersc0(1)=dersc01 -c$$$ dersc0(2)=dersc02 -c$$$ dersc0(3)=0.0d0 -c$$$ call splinthet(x(2),0.5d0*delta,ss,ssd) -c$$$ do k=1,3 -c$$$ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k) -c$$$ enddo -c$$$ dersc(2)=dersc(2)+ssd*(escloci-esclocbi) -c$$$c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci, -c$$$c & esclocbi,ss,ssd -c$$$ escloci=ss*escloci+(1.0d0-ss)*esclocbi -c$$$c write (iout,*) escloci -c$$$ else -c$$$ call enesc(x,escloci,dersc,ddummy,.false.) -c$$$ endif -c$$$ -c$$$ escloc=escloc+escloci -c$$$ if (energy_dec) write (iout,'(a6,i,0pf7.3)') -c$$$ & 'escloc',i,escloci -c$$$c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc -c$$$ -c$$$ gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+ -c$$$ & wscloc*dersc(1) -c$$$ gloc(ialph(i,1),icg)=wscloc*dersc(2) -c$$$ gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3) -c$$$ 1 continue -c$$$ ENDIF -c$$$ enddo -c$$$ return -c$$$ end -c$$$ -c$$$C----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine egb_ij(i_sc,j_sc,evdw) -c$$$C -c$$$C This subroutine calculates the interaction energy of nonbonded side chains -c$$$C assuming the Gay-Berne potential of interaction. -c$$$C -c$$$ implicit real*8 (a-h,o-z) -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.GEO' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.LOCAL' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.NAMES' -c$$$ include 'COMMON.INTERACT' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.CALC' -c$$$ include 'COMMON.CONTROL' -c$$$ logical lprn -c$$$ evdw=0.0D0 -c$$$ energy_dec=.false. -c$$$c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon -c$$$ evdw=0.0D0 -c$$$ lprn=.false. -c$$$ ind=0 -c$$$c$$$ do i=iatsc_s,iatsc_e -c$$$ i=i_sc -c$$$ itypi=itype(i) -c$$$ itypi1=itype(i+1) -c$$$ xi=c(1,nres+i) -c$$$ yi=c(2,nres+i) -c$$$ zi=c(3,nres+i) -c$$$ dxi=dc_norm(1,nres+i) -c$$$ dyi=dc_norm(2,nres+i) -c$$$ dzi=dc_norm(3,nres+i) -c$$$c dsci_inv=dsc_inv(itypi) -c$$$ dsci_inv=vbld_inv(i+nres) -c$$$c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres) -c$$$c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi -c$$$C -c$$$C Calculate SC interaction energy. -c$$$C -c$$$c$$$ do iint=1,nint_gr(i) -c$$$c$$$ do j=istart(i,iint),iend(i,iint) -c$$$ j=j_sc -c$$$ ind=ind+1 -c$$$ itypj=itype(j) -c$$$c dscj_inv=dsc_inv(itypj) -c$$$ dscj_inv=vbld_inv(j+nres) -c$$$c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv, -c$$$c & 1.0d0/vbld(j+nres) -c$$$c write (iout,*) "i",i," j", j," itype",itype(i),itype(j) -c$$$ sig0ij=sigma(itypi,itypj) -c$$$ chi1=chi(itypi,itypj) -c$$$ chi2=chi(itypj,itypi) -c$$$ chi12=chi1*chi2 -c$$$ chip1=chip(itypi) -c$$$ chip2=chip(itypj) -c$$$ chip12=chip1*chip2 -c$$$ alf1=alp(itypi) -c$$$ alf2=alp(itypj) -c$$$ alf12=0.5D0*(alf1+alf2) -c$$$C For diagnostics only!!! -c$$$c chi1=0.0D0 -c$$$c chi2=0.0D0 -c$$$c chi12=0.0D0 -c$$$c chip1=0.0D0 -c$$$c chip2=0.0D0 -c$$$c chip12=0.0D0 -c$$$c alf1=0.0D0 -c$$$c alf2=0.0D0 -c$$$c alf12=0.0D0 -c$$$ xj=c(1,nres+j)-xi -c$$$ yj=c(2,nres+j)-yi -c$$$ zj=c(3,nres+j)-zi -c$$$ dxj=dc_norm(1,nres+j) -c$$$ dyj=dc_norm(2,nres+j) -c$$$ dzj=dc_norm(3,nres+j) -c$$$c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi -c$$$c write (iout,*) "j",j," dc_norm", -c$$$c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j) -c$$$ rrij=1.0D0/(xj*xj+yj*yj+zj*zj) -c$$$ rij=dsqrt(rrij) -c$$$C Calculate angle-dependent terms of energy and contributions to their -c$$$C derivatives. -c$$$ call sc_angular -c$$$ sigsq=1.0D0/sigsq -c$$$ sig=sig0ij*dsqrt(sigsq) -c$$$ rij_shift=1.0D0/rij-sig+sig0ij -c$$$c for diagnostics; uncomment -c$$$c rij_shift=1.2*sig0ij -c$$$C I hate to put IF's in the loops, but here don't have another choice!!!! -c$$$ if (rij_shift.le.0.0D0) then -c$$$ evdw=1.0D20 -c$$$cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') -c$$$cd & restyp(itypi),i,restyp(itypj),j, -c$$$cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) -c$$$ return -c$$$ endif -c$$$ sigder=-sig*sigsq -c$$$c--------------------------------------------------------------- -c$$$ rij_shift=1.0D0/rij_shift -c$$$ fac=rij_shift**expon -c$$$ e1=fac*fac*aa(itypi,itypj) -c$$$ e2=fac*bb(itypi,itypj) -c$$$ evdwij=eps1*eps2rt*eps3rt*(e1+e2) -c$$$ eps2der=evdwij*eps3rt -c$$$ eps3der=evdwij*eps2rt -c$$$c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt, -c$$$c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2 -c$$$ evdwij=evdwij*eps2rt*eps3rt -c$$$ evdw=evdw+evdwij -c$$$ if (lprn) then -c$$$ sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) -c$$$ epsi=bb(itypi,itypj)**2/aa(itypi,itypj) -c$$$ write (iout,'(2(a3,i3,2x),17(0pf7.3))') -c$$$ & restyp(itypi),i,restyp(itypj),j, -c$$$ & epsi,sigm,chi1,chi2,chip1,chip2, -c$$$ & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, -c$$$ & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, -c$$$ & evdwij -c$$$ endif -c$$$ -c$$$ if (energy_dec) write (iout,'(a6,2i,0pf7.3)') -c$$$ & 'evdw',i,j,evdwij -c$$$ -c$$$C Calculate gradient components. -c$$$ e1=e1*eps1*eps2rt**2*eps3rt**2 -c$$$ fac=-expon*(e1+evdwij)*rij_shift -c$$$ sigder=fac*sigder -c$$$ fac=rij*fac -c$$$c fac=0.0d0 -c$$$C Calculate the radial part of the gradient -c$$$ gg(1)=xj*fac -c$$$ gg(2)=yj*fac -c$$$ gg(3)=zj*fac -c$$$C Calculate angular part of the gradient. -c$$$ call sc_grad -c$$$c$$$ enddo ! j -c$$$c$$$ enddo ! iint -c$$$c$$$ enddo ! i -c$$$ energy_dec=.false. -c$$$ return -c$$$ end -c$$$ -c$$$C----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine perturb_side_chain(i,angle) -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.GEO' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.LOCAL' -c$$$ include 'COMMON.IOUNITS' -c$$$ -c$$$c External functions -c$$$ external ran_number -c$$$ double precision ran_number -c$$$ -c$$$c Input arguments -c$$$ integer i -c$$$ double precision angle ! In degrees -c$$$ -c$$$c Local variables -c$$$ integer i_sc -c$$$ double precision rad_ang,rand_v(3),length,cost,sint -c$$$ -c$$$ -c$$$ i_sc=i+nres -c$$$ rad_ang=angle*deg2rad -c$$$ -c$$$ length=0.0 -c$$$ do while (length.lt.0.01) -c$$$ rand_v(1)=ran_number(0.01D0,1.0D0) -c$$$ rand_v(2)=ran_number(0.01D0,1.0D0) -c$$$ rand_v(3)=ran_number(0.01D0,1.0D0) -c$$$ length=rand_v(1)*rand_v(1)+rand_v(2)*rand_v(2)+ -c$$$ + rand_v(3)*rand_v(3) -c$$$ length=sqrt(length) -c$$$ rand_v(1)=rand_v(1)/length -c$$$ rand_v(2)=rand_v(2)/length -c$$$ rand_v(3)=rand_v(3)/length -c$$$ cost=rand_v(1)*dc_norm(1,i_sc)+rand_v(2)*dc_norm(2,i_sc)+ -c$$$ + rand_v(3)*dc_norm(3,i_sc) -c$$$ length=1.0D0-cost*cost -c$$$ if (length.lt.0.0D0) length=0.0D0 -c$$$ length=sqrt(length) -c$$$ rand_v(1)=rand_v(1)-cost*dc_norm(1,i_sc) -c$$$ rand_v(2)=rand_v(2)-cost*dc_norm(2,i_sc) -c$$$ rand_v(3)=rand_v(3)-cost*dc_norm(3,i_sc) -c$$$ enddo -c$$$ rand_v(1)=rand_v(1)/length -c$$$ rand_v(2)=rand_v(2)/length -c$$$ rand_v(3)=rand_v(3)/length -c$$$ -c$$$ cost=dcos(rad_ang) -c$$$ sint=dsin(rad_ang) -c$$$ dc(1,i_sc)=vbld(i_sc)*(dc_norm(1,i_sc)*cost+rand_v(1)*sint) -c$$$ dc(2,i_sc)=vbld(i_sc)*(dc_norm(2,i_sc)*cost+rand_v(2)*sint) -c$$$ dc(3,i_sc)=vbld(i_sc)*(dc_norm(3,i_sc)*cost+rand_v(3)*sint) -c$$$ dc_norm(1,i_sc)=dc(1,i_sc)*vbld_inv(i_sc) -c$$$ dc_norm(2,i_sc)=dc(2,i_sc)*vbld_inv(i_sc) -c$$$ dc_norm(3,i_sc)=dc(3,i_sc)*vbld_inv(i_sc) -c$$$ c(1,i_sc)=c(1,i)+dc(1,i_sc) -c$$$ c(2,i_sc)=c(2,i)+dc(2,i_sc) -c$$$ c(3,i_sc)=c(3,i)+dc(3,i_sc) -c$$$ -c$$$ call chainbuild_cart -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$c---------------------------------------------------------------------------- -c$$$ -c$$$ subroutine ss_relax3(i_in,j_in) -c$$$ implicit none -c$$$ -c$$$c Includes -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.INTERACT' -c$$$ -c$$$c External functions -c$$$ external ran_number -c$$$ double precision ran_number -c$$$ -c$$$c Input arguments -c$$$ integer i_in,j_in -c$$$ -c$$$c Local variables -c$$$ double precision energy_sc(0:n_ene),etot -c$$$ double precision org_dc(3),org_dc_norm(3),org_c(3) -c$$$ double precision ang_pert,rand_fact,exp_fact,beta -c$$$ integer n,i_pert,i -c$$$ logical notdone -c$$$ -c$$$ -c$$$ beta=1.0D0 -c$$$ -c$$$ mask_r=.true. -c$$$ do i=nnt,nct -c$$$ mask_side(i)=0 -c$$$ enddo -c$$$ mask_side(i_in)=1 -c$$$ mask_side(j_in)=1 -c$$$ -c$$$ call etotal_sc(energy_sc) -c$$$ etot=energy_sc(0) -c$$$c write(iout,'(a,3d15.5)')" SS_MC_START ",energy_sc(0), -c$$$c + energy_sc(1),energy_sc(12) -c$$$ -c$$$ notdone=.true. -c$$$ n=0 -c$$$ do while (notdone) -c$$$ if (mod(n,2).eq.0) then -c$$$ i_pert=i_in -c$$$ else -c$$$ i_pert=j_in -c$$$ endif -c$$$ n=n+1 -c$$$ -c$$$ do i=1,3 -c$$$ org_dc(i)=dc(i,i_pert+nres) -c$$$ org_dc_norm(i)=dc_norm(i,i_pert+nres) -c$$$ org_c(i)=c(i,i_pert+nres) -c$$$ enddo -c$$$ ang_pert=ran_number(0.0D0,3.0D0) -c$$$ call perturb_side_chain(i_pert,ang_pert) -c$$$ call etotal_sc(energy_sc) -c$$$ exp_fact=exp(beta*(etot-energy_sc(0))) -c$$$ rand_fact=ran_number(0.0D0,1.0D0) -c$$$ if (rand_fact.lt.exp_fact) then -c$$$c write(iout,'(a,3d15.5)')" SS_MC_ACCEPT ",energy_sc(0), -c$$$c + energy_sc(1),energy_sc(12) -c$$$ etot=energy_sc(0) -c$$$ else -c$$$c write(iout,'(a,3d15.5)')" SS_MC_REJECT ",energy_sc(0), -c$$$c + energy_sc(1),energy_sc(12) -c$$$ do i=1,3 -c$$$ dc(i,i_pert+nres)=org_dc(i) -c$$$ dc_norm(i,i_pert+nres)=org_dc_norm(i) -c$$$ c(i,i_pert+nres)=org_c(i) -c$$$ enddo -c$$$ endif -c$$$ -c$$$ if (n.eq.10000.or.etot.lt.30.0D0) notdone=.false. -c$$$ enddo -c$$$ -c$$$ mask_r=.false. -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$c---------------------------------------------------------------------------- -c$$$ -c$$$ subroutine ss_relax2(etot,iretcode,nfun,i_in,j_in) -c$$$ implicit none -c$$$ include 'DIMENSIONS' -c$$$ integer liv,lv -c$$$ parameter (liv=60,lv=(77+maxres6*(maxres6+17)/2)) -c$$$********************************************************************* -c$$$* OPTIMIZE sets up SUMSL or DFP and provides a simple interface for * -c$$$* the calling subprogram. * -c$$$* when d(i)=1.0, then v(35) is the length of the initial step, * -c$$$* calculated in the usual pythagorean way. * -c$$$* absolute convergence occurs when the function is within v(31) of * -c$$$* zero. unless you know the minimum value in advance, abs convg * -c$$$* is probably not useful. * -c$$$* relative convergence is when the model predicts that the function * -c$$$* will decrease by less than v(32)*abs(fun). * -c$$$********************************************************************* -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.GEO' -c$$$ include 'COMMON.MINIM' -c$$$ include 'COMMON.CHAIN' -c$$$ -c$$$ double precision orig_ss_dc,orig_ss_var,orig_ss_dist -c$$$ common /orig_ss/ orig_ss_dc(3,0:maxres2),orig_ss_var(maxvar), -c$$$ + orig_ss_dist(maxres2,maxres2) -c$$$ -c$$$ double precision etot -c$$$ integer iretcode,nfun,i_in,j_in -c$$$ -c$$$ external dist -c$$$ double precision dist -c$$$ external ss_func,fdum -c$$$ double precision ss_func,fdum -c$$$ -c$$$ integer iv(liv),uiparm(2) -c$$$ double precision v(lv),x(maxres6),d(maxres6),rdum -c$$$ integer i,j,k -c$$$ -c$$$ -c$$$ call deflt(2,iv,liv,lv,v) -c$$$* 12 means fresh start, dont call deflt -c$$$ iv(1)=12 -c$$$* max num of fun calls -c$$$ if (maxfun.eq.0) maxfun=500 -c$$$ iv(17)=maxfun -c$$$* max num of iterations -c$$$ if (maxmin.eq.0) maxmin=1000 -c$$$ iv(18)=maxmin -c$$$* controls output -c$$$ iv(19)=2 -c$$$* selects output unit -c$$$c iv(21)=iout -c$$$ iv(21)=0 -c$$$* 1 means to print out result -c$$$ iv(22)=0 -c$$$* 1 means to print out summary stats -c$$$ iv(23)=0 -c$$$* 1 means to print initial x and d -c$$$ iv(24)=0 -c$$$* min val for v(radfac) default is 0.1 -c$$$ v(24)=0.1D0 -c$$$* max val for v(radfac) default is 4.0 -c$$$ v(25)=2.0D0 -c$$$c v(25)=4.0D0 -c$$$* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) -c$$$* the sumsl default is 0.1 -c$$$ v(26)=0.1D0 -c$$$* false conv if (act fnctn decrease) .lt. v(34) -c$$$* the sumsl default is 100*machep -c$$$ v(34)=v(34)/100.0D0 -c$$$* absolute convergence -c$$$ if (tolf.eq.0.0D0) tolf=1.0D-4 -c$$$ v(31)=tolf -c$$$ v(31)=1.0D-1 -c$$$* relative convergence -c$$$ if (rtolf.eq.0.0D0) rtolf=1.0D-4 -c$$$ v(32)=rtolf -c$$$ v(32)=1.0D-1 -c$$$* controls initial step size -c$$$ v(35)=1.0D-1 -c$$$* large vals of d correspond to small components of step -c$$$ do i=1,6*nres -c$$$ d(i)=1.0D0 -c$$$ enddo -c$$$ -c$$$ do i=0,2*nres -c$$$ do j=1,3 -c$$$ orig_ss_dc(j,i)=dc(j,i) -c$$$ enddo -c$$$ enddo -c$$$ call geom_to_var(nvar,orig_ss_var) -c$$$ -c$$$ do i=1,nres -c$$$ do j=i,nres -c$$$ orig_ss_dist(j,i)=dist(j,i) -c$$$ orig_ss_dist(j+nres,i)=dist(j+nres,i) -c$$$ orig_ss_dist(j,i+nres)=dist(j,i+nres) -c$$$ orig_ss_dist(j+nres,i+nres)=dist(j+nres,i+nres) -c$$$ enddo -c$$$ enddo -c$$$ -c$$$ k=0 -c$$$ do i=1,nres-1 -c$$$ do j=1,3 -c$$$ k=k+1 -c$$$ x(k)=dc(j,i) -c$$$ enddo -c$$$ enddo -c$$$ do i=2,nres-1 -c$$$ if (ialph(i,1).gt.0) then -c$$$ do j=1,3 -c$$$ k=k+1 -c$$$ x(k)=dc(j,i+nres) -c$$$ enddo -c$$$ endif -c$$$ enddo -c$$$ -c$$$ uiparm(1)=i_in -c$$$ uiparm(2)=j_in -c$$$ call smsno(k,d,x,ss_func,iv,liv,lv,v,uiparm,rdum,fdum) -c$$$ etot=v(10) -c$$$ iretcode=iv(1) -c$$$ nfun=iv(6)+iv(30) -c$$$ -c$$$ k=0 -c$$$ do i=1,nres-1 -c$$$ do j=1,3 -c$$$ k=k+1 -c$$$ dc(j,i)=x(k) -c$$$ enddo -c$$$ enddo -c$$$ do i=2,nres-1 -c$$$ if (ialph(i,1).gt.0) then -c$$$ do j=1,3 -c$$$ k=k+1 -c$$$ dc(j,i+nres)=x(k) -c$$$ enddo -c$$$ endif -c$$$ enddo -c$$$ call chainbuild_cart -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$C----------------------------------------------------------------------------- -c$$$ -c$$$ subroutine ss_func(n,x,nf,f,uiparm,urparm,ufparm) -c$$$ implicit none -c$$$ include 'DIMENSIONS' -c$$$ include 'COMMON.DERIV' -c$$$ include 'COMMON.IOUNITS' -c$$$ include 'COMMON.VAR' -c$$$ include 'COMMON.CHAIN' -c$$$ include 'COMMON.INTERACT' -c$$$ include 'COMMON.SBRIDGE' -c$$$ -c$$$ double precision orig_ss_dc,orig_ss_var,orig_ss_dist -c$$$ common /orig_ss/ orig_ss_dc(3,0:maxres2),orig_ss_var(maxvar), -c$$$ + orig_ss_dist(maxres2,maxres2) -c$$$ -c$$$ integer n -c$$$ double precision x(maxres6) -c$$$ integer nf -c$$$ double precision f -c$$$ integer uiparm(2) -c$$$ real*8 urparm(1) -c$$$ external ufparm -c$$$ double precision ufparm -c$$$ -c$$$ external dist -c$$$ double precision dist -c$$$ -c$$$ integer i,j,k,ss_i,ss_j -c$$$ double precision tempf,var(maxvar) -c$$$ -c$$$ -c$$$ ss_i=uiparm(1) -c$$$ ss_j=uiparm(2) -c$$$ f=0.0D0 -c$$$ -c$$$ k=0 -c$$$ do i=1,nres-1 -c$$$ do j=1,3 -c$$$ k=k+1 -c$$$ dc(j,i)=x(k) -c$$$ enddo -c$$$ enddo -c$$$ do i=2,nres-1 -c$$$ if (ialph(i,1).gt.0) then -c$$$ do j=1,3 -c$$$ k=k+1 -c$$$ dc(j,i+nres)=x(k) -c$$$ enddo -c$$$ endif -c$$$ enddo -c$$$ call chainbuild_cart -c$$$ -c$$$ call geom_to_var(nvar,var) -c$$$ -c$$$c Constraints on all angles -c$$$ do i=1,nvar -c$$$ tempf=var(i)-orig_ss_var(i) -c$$$ f=f+tempf*tempf -c$$$ enddo -c$$$ -c$$$c Constraints on all distances -c$$$ do i=1,nres-1 -c$$$ if (i.gt.1) then -c$$$ tempf=dist(i+nres,i)-orig_ss_dist(i+nres,i) -c$$$ f=f+tempf*tempf -c$$$ endif -c$$$ do j=i+1,nres -c$$$ tempf=dist(j,i)-orig_ss_dist(j,i) -c$$$ if (tempf.lt.0.0D0 .or. j.eq.i+1) f=f+tempf*tempf -c$$$ tempf=dist(j+nres,i)-orig_ss_dist(j+nres,i) -c$$$ if (tempf.lt.0.0D0) f=f+tempf*tempf -c$$$ tempf=dist(j,i+nres)-orig_ss_dist(j,i+nres) -c$$$ if (tempf.lt.0.0D0) f=f+tempf*tempf -c$$$ tempf=dist(j+nres,i+nres)-orig_ss_dist(j+nres,i+nres) -c$$$ if (tempf.lt.0.0D0) f=f+tempf*tempf -c$$$ enddo -c$$$ enddo -c$$$ -c$$$c Constraints for the relevant CYS-CYS -c$$$ tempf=dist(nres+ss_i,nres+ss_j)-8.0D0 -c$$$ f=f+tempf*tempf -c$$$CCCCCCCCCCCCCCCCC ADD SOME ANGULAR STUFF -c$$$ -c$$$c$$$ if (nf.ne.nfl) then -c$$$c$$$ write(iout,'(a,i10,2d15.5)')"IN DIST_FUNC (NF,F,DIST)",nf, -c$$$c$$$ + f,dist(5+nres,14+nres) -c$$$c$$$ endif -c$$$ -c$$$ nfl=nf -c$$$ -c$$$ return -c$$$ end -c$$$ -c$$$C----------------------------------------------------------------------------- diff --git a/source/unres/src_MD-restraints-PM/stochfric.F b/source/unres/src_MD-restraints-PM/stochfric.F deleted file mode 100644 index 74eda61..0000000 --- a/source/unres/src_MD-restraints-PM/stochfric.F +++ /dev/null @@ -1,626 +0,0 @@ - subroutine friction_force - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.IOUNITS' - double precision gamvec(MAXRES6) - common /syfek/ gamvec - double precision vv(3),vvtot(3,maxres),v_work(MAXRES6), - & ginvfric(maxres2,maxres2) - common /przechowalnia/ ginvfric - - logical lprn /.false./, checkmode /.false./ - - do i=0,MAXRES2 - do j=1,3 - friction(j,i)=0.0d0 - enddo - enddo - - do j=1,3 - d_t_work(j)=d_t(j,0) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - d_t_work(ind+j)=d_t(j,i) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - d_t_work(ind+j)=d_t(j,i+nres) - enddo - ind=ind+3 - endif - enddo - - call fricmat_mult(d_t_work,fric_work) - - if (.not.checkmode) return - - if (lprn) then - write (iout,*) "d_t_work and fric_work" - do i=1,3*dimen - write (iout,'(i3,2e15.5)') i,d_t_work(i),fric_work(i) - enddo - endif - do j=1,3 - friction(j,0)=fric_work(j) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - friction(j,i)=fric_work(ind+j) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - friction(j,i+nres)=fric_work(ind+j) - enddo - ind=ind+3 - endif - enddo - if (lprn) then - write(iout,*) "Friction backbone" - do i=0,nct-1 - write(iout,'(i5,3e15.5,5x,3e15.5)') - & i,(friction(j,i),j=1,3),(d_t(j,i),j=1,3) - enddo - write(iout,*) "Friction side chain" - do i=nnt,nct - write(iout,'(i5,3e15.5,5x,3e15.5)') - & i,(friction(j,i+nres),j=1,3),(d_t(j,i+nres),j=1,3) - enddo - endif - if (lprn) then - do j=1,3 - vv(j)=d_t(j,0) - enddo - do i=nnt,nct - do j=1,3 - vvtot(j,i)=vv(j)+0.5d0*d_t(j,i) - vvtot(j,i+nres)=vv(j)+d_t(j,i+nres) - vv(j)=vv(j)+d_t(j,i) - enddo - enddo - write (iout,*) "vvtot backbone and sidechain" - do i=nnt,nct - write (iout,'(i5,3e15.5,5x,3e15.5)') i,(vvtot(j,i),j=1,3), - & (vvtot(j,i+nres),j=1,3) - enddo - ind=0 - do i=nnt,nct-1 - do j=1,3 - v_work(ind+j)=vvtot(j,i) - enddo - ind=ind+3 - enddo - do i=nnt,nct - do j=1,3 - v_work(ind+j)=vvtot(j,i+nres) - enddo - ind=ind+3 - enddo - write (iout,*) "v_work gamvec and site-based friction forces" - do i=1,dimen1 - write (iout,'(i5,3e15.5)') i,v_work(i),gamvec(i), - & gamvec(i)*v_work(i) - enddo -c do i=1,dimen -c fric_work1(i)=0.0d0 -c do j=1,dimen1 -c fric_work1(i)=fric_work1(i)-A(j,i)*gamvec(j)*v_work(j) -c enddo -c enddo -c write (iout,*) "fric_work and fric_work1" -c do i=1,dimen -c write (iout,'(i5,2e15.5)') i,fric_work(i),fric_work1(i) -c enddo - do i=1,dimen - do j=1,dimen - ginvfric(i,j)=0.0d0 - do k=1,dimen - ginvfric(i,j)=ginvfric(i,j)+ginv(i,k)*fricmat(k,j) - enddo - enddo - enddo - write (iout,*) "ginvfric" - do i=1,dimen - write (iout,'(i5,100f8.3)') i,(ginvfric(i,j),j=1,dimen) - enddo - write (iout,*) "symmetry check" - do i=1,dimen - do j=1,i-1 - write (iout,*) i,j,ginvfric(i,j)-ginvfric(j,i) - enddo - enddo - endif - return - end -c----------------------------------------------------- - subroutine stochastic_force(stochforcvec) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.TIME1' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.IOUNITS' - - double precision x,sig,lowb,highb, - & ff(3),force(3,0:MAXRES2),zeta2,lowb2, - & highb2,sig2,forcvec(MAXRES6),stochforcvec(MAXRES6) - logical lprn /.false./ - do i=0,MAXRES2 - do j=1,3 - stochforc(j,i)=0.0d0 - enddo - enddo - x=0.0d0 - -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif -c Compute the stochastic forces acting on bodies. Store in force. - do i=nnt,nct-1 - sig=stdforcp(i) - lowb=-5*sig - highb=5*sig - do j=1,3 - force(j,i)=anorm_distr(x,sig,lowb,highb) - enddo - enddo - do i=nnt,nct - sig2=stdforcsc(i) - lowb2=-5*sig2 - highb2=5*sig2 - do j=1,3 - force(j,i+nres)=anorm_distr(x,sig2,lowb2,highb2) - enddo - enddo -#ifdef MPI - time_fsample=time_fsample+MPI_Wtime()-time00 -#else - time_fsample=time_fsample+tcpu()-time00 -#endif -c Compute the stochastic forces acting on virtual-bond vectors. - do j=1,3 - ff(j)=0.0d0 - enddo - do i=nct-1,nnt,-1 - do j=1,3 - stochforc(j,i)=ff(j)+0.5d0*force(j,i) - enddo - do j=1,3 - ff(j)=ff(j)+force(j,i) - enddo - if (itype(i+1).ne.21) then - do j=1,3 - stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1) - ff(j)=ff(j)+force(j,i+nres+1) - enddo - endif - enddo - do j=1,3 - stochforc(j,0)=ff(j)+force(j,nnt+nres) - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - stochforc(j,i+nres)=force(j,i+nres) - enddo - endif - enddo - - do j=1,3 - stochforcvec(j)=stochforc(j,0) - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - stochforcvec(ind+j)=stochforc(j,i) - enddo - ind=ind+3 - enddo - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 - stochforcvec(ind+j)=stochforc(j,i+nres) - enddo - ind=ind+3 - endif - enddo - if (lprn) then - write (iout,*) "stochforcvec" - do i=1,3*dimen - write(iout,'(i5,e15.5)') i,stochforcvec(i) - enddo - write(iout,*) "Stochastic forces backbone" - do i=0,nct-1 - write(iout,'(i5,3e15.5)') i,(stochforc(j,i),j=1,3) - enddo - write(iout,*) "Stochastic forces side chain" - do i=nnt,nct - write(iout,'(i5,3e15.5)') - & i,(stochforc(j,i+nres),j=1,3) - enddo - endif - - if (lprn) then - - ind=0 - do i=nnt,nct-1 - write (iout,*) i,ind - do j=1,3 - forcvec(ind+j)=force(j,i) - enddo - ind=ind+3 - enddo - do i=nnt,nct - write (iout,*) i,ind - do j=1,3 - forcvec(j+ind)=force(j,i+nres) - enddo - ind=ind+3 - enddo - - write (iout,*) "forcvec" - ind=0 - do i=nnt,nct-1 - do j=1,3 - write (iout,'(2i3,2f10.5)') i,j,force(j,i), - & forcvec(ind+j) - enddo - ind=ind+3 - enddo - do i=nnt,nct - do j=1,3 - write (iout,'(2i3,2f10.5)') i,j,force(j,i+nres), - & forcvec(ind+j) - enddo - ind=ind+3 - enddo - - endif - - return - end -c------------------------------------------------------------------ - subroutine setup_fricmat - implicit real*8 (a-h,o-z) -#ifdef MPI - include 'mpif.h' -#endif - include 'DIMENSIONS' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.MD' - include 'COMMON.SETUP' - include 'COMMON.TIME1' -c integer licznik /0/ -c save licznik -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.IOUNITS' - integer IERROR - integer i,j,ind,ind1,m - logical lprn /.false./ - double precision dtdi,gamvec(MAXRES2), - & ginvfric(maxres2,maxres2),Ghalf(mmaxres2),fcopy(maxres2,maxres2) - common /syfek/ gamvec - double precision work(8*maxres2) - integer iwork(maxres2) - common /przechowalnia/ ginvfric,Ghalf,fcopy -#ifdef MPI - if (fg_rank.ne.king) goto 10 -#endif -c Zeroing out fricmat - do i=1,dimen - do j=1,dimen - fricmat(i,j)=0.0d0 - enddo - enddo -c Load the friction coefficients corresponding to peptide groups - ind1=0 - do i=nnt,nct-1 - ind1=ind1+1 - gamvec(ind1)=gamp - enddo -c Load the friction coefficients corresponding to side chains - m=nct-nnt - ind=0 - do i=nnt,nct - ind=ind+1 - ii = ind+m - iti=itype(i) - gamvec(ii)=gamsc(iti) - enddo - if (surfarea) call sdarea(gamvec) -c if (lprn) then -c write (iout,*) "Matrix A and vector gamma" -c do i=1,dimen1 -c write (iout,'(i2,$)') i -c do j=1,dimen -c write (iout,'(f4.1,$)') A(i,j) -c enddo -c write (iout,'(f8.3)') gamvec(i) -c enddo -c endif - if (lprn) then - write (iout,*) "Vector gamvec" - do i=1,dimen1 - write (iout,'(i5,f10.5)') i, gamvec(i) - enddo - endif - -c The friction matrix - do k=1,dimen - do i=1,dimen - dtdi=0.0d0 - do j=1,dimen1 - dtdi=dtdi+A(j,k)*A(j,i)*gamvec(j) - enddo - fricmat(k,i)=dtdi - enddo - enddo - - if (lprn) then - write (iout,'(//a)') "Matrix fricmat" - call matout2(dimen,dimen,maxres2,maxres2,fricmat) - endif - if (lang.eq.2 .or. lang.eq.3) then -c Mass-scale the friction matrix if non-direct integration will be performed - do i=1,dimen - do j=1,dimen - Ginvfric(i,j)=0.0d0 - do k=1,dimen - do l=1,dimen - Ginvfric(i,j)=Ginvfric(i,j)+ - & Gsqrm(i,k)*Gsqrm(l,j)*fricmat(k,l) - enddo - enddo - enddo - enddo -c Diagonalize the friction matrix - ind=0 - do i=1,dimen - do j=1,i - ind=ind+1 - Ghalf(ind)=Ginvfric(i,j) - enddo - enddo - call gldiag(maxres2,dimen,dimen,Ghalf,work,fricgam,fricvec, - & ierr,iwork) - if (lprn) then - write (iout,'(//2a)') "Eigenvectors and eigenvalues of the", - & " mass-scaled friction matrix" - call eigout(dimen,dimen,maxres2,maxres2,fricvec,fricgam) - endif -c Precompute matrices for tinker stochastic integrator -#ifndef LANG0 - do i=1,dimen - do j=1,dimen - mt1(i,j)=0.0d0 - mt2(i,j)=0.0d0 - do k=1,dimen - mt1(i,j)=mt1(i,j)+fricvec(k,i)*gsqrm(k,j) - mt2(i,j)=mt2(i,j)+fricvec(k,i)*gsqrp(k,j) - enddo - mt3(j,i)=mt1(i,j) - enddo - enddo -#endif - else if (lang.eq.4) then -c Diagonalize the friction matrix - ind=0 - do i=1,dimen - do j=1,i - ind=ind+1 - Ghalf(ind)=fricmat(i,j) - enddo - enddo - call gldiag(maxres2,dimen,dimen,Ghalf,work,fricgam,fricvec, - & ierr,iwork) - if (lprn) then - write (iout,'(//2a)') "Eigenvectors and eigenvalues of the", - & " friction matrix" - call eigout(dimen,dimen,maxres2,maxres2,fricvec,fricgam) - endif -c Determine the number of zero eigenvalues of the friction matrix - nzero=max0(dimen-dimen1,0) -c do while (fricgam(nzero+1).le.1.0d-5 .and. nzero.lt.dimen) -c nzero=nzero+1 -c enddo - write (iout,*) "Number of zero eigenvalues:",nzero - do i=1,dimen - do j=1,dimen - fricmat(i,j)=0.0d0 - do k=nzero+1,dimen - fricmat(i,j)=fricmat(i,j) - & +fricvec(i,k)*fricvec(j,k)/fricgam(k) - enddo - enddo - enddo - if (lprn) then - write (iout,'(//a)') "Generalized inverse of fricmat" - call matout(dimen,dimen,maxres6,maxres6,fricmat) - endif - endif -#ifdef MPI - 10 continue - if (nfgtasks.gt.1) then - if (fg_rank.eq.0) then -c The matching BROADCAST for fg processors is called in ERGASTULUM -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif - call MPI_Bcast(10,1,MPI_INTEGER,king,FG_COMM,IERROR) -#ifdef MPI - time_Bcast=time_Bcast+MPI_Wtime()-time00 -#else - time_Bcast=time_Bcast+tcpu()-time00 -#endif -c print *,"Processor",myrank, -c & " BROADCAST iorder in SETUP_FRICMAT" - endif -c licznik=licznik+1 -c write (iout,*) "setup_fricmat licznik",licznik -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif -c Scatter the friction matrix - call MPI_Scatterv(fricmat(1,1),nginv_counts(0), - & nginv_start(0),MPI_DOUBLE_PRECISION,fcopy(1,1), - & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR) -#ifdef TIMING -#ifdef MPI - time_scatter=time_scatter+MPI_Wtime()-time00 - time_scatter_fmat=time_scatter_fmat+MPI_Wtime()-time00 -#else - time_scatter=time_scatter+tcpu()-time00 - time_scatter_fmat=time_scatter_fmat+tcpu()-time00 -#endif -#endif - do i=1,dimen - do j=1,2*my_ng_count - fricmat(j,i)=fcopy(i,j) - enddo - enddo -c write (iout,*) "My chunk of fricmat" -c call MATOUT2(my_ng_count,dimen,maxres2,maxres2,fcopy) - endif -#endif - return - end -c------------------------------------------------------------------------------- - subroutine sdarea(gamvec) -c -c Scale the friction coefficients according to solvent accessible surface areas -c Code adapted from TINKER -c AL 9/3/04 -c - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision radius(maxres2),gamvec(maxres2) - parameter (twosix=1.122462048309372981d0) - logical lprn /.false./ -c -c determine new friction coefficients every few SD steps -c -c set the atomic radii to estimates of sigma values -c -c print *,"Entered sdarea" - probe = 0.0d0 - - do i=1,2*nres - radius(i)=0.0d0 - enddo -c Load peptide group radii - do i=nnt,nct-1 - radius(i)=pstok - enddo -c Load side chain radii - do i=nnt,nct - iti=itype(i) - radius(i+nres)=restok(iti) - enddo -c do i=1,2*nres -c write (iout,*) "i",i," radius",radius(i) -c enddo - do i = 1, 2*nres - radius(i) = radius(i) / twosix - if (radius(i) .ne. 0.0d0) radius(i) = radius(i) + probe - end do -c -c scale atomic friction coefficients by accessible area -c - if (lprn) write (iout,*) - & "Original gammas, surface areas, scaling factors, new gammas, ", - & "std's of stochastic forces" - ind=0 - do i=nnt,nct-1 - if (radius(i).gt.0.0d0) then - call surfatom (i,area,radius) - ratio = dmax1(area/(4.0d0*pi*radius(i)**2),1.0d-1) - if (lprn) write (iout,'(i5,3f10.5,$)') - & i,gamvec(ind+1),area,ratio - do j=1,3 - ind=ind+1 - gamvec(ind) = ratio * gamvec(ind) - enddo - stdforcp(i)=stdfp*dsqrt(gamvec(ind)) - if (lprn) write (iout,'(2f10.5)') gamvec(ind),stdforcp(i) - endif - enddo - do i=nnt,nct - if (radius(i+nres).gt.0.0d0) then - call surfatom (i+nres,area,radius) - ratio = dmax1(area/(4.0d0*pi*radius(i+nres)**2),1.0d-1) - if (lprn) write (iout,'(i5,3f10.5,$)') - & i,gamvec(ind+1),area,ratio - do j=1,3 - ind=ind+1 - gamvec(ind) = ratio * gamvec(ind) - enddo - stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamvec(ind)) - if (lprn) write (iout,'(2f10.5)') gamvec(ind),stdforcsc(i) - endif - enddo - - return - end diff --git a/source/unres/src_MD-restraints-PM/sumsld.f b/source/unres/src_MD-restraints-PM/sumsld.f deleted file mode 100644 index 1ce7b78..0000000 --- a/source/unres/src_MD-restraints-PM/sumsld.f +++ /dev/null @@ -1,1446 +0,0 @@ - subroutine sumsl(n, d, x, calcf, calcg, iv, liv, lv, v, - 1 uiparm, urparm, ufparm) -c -c *** minimize general unconstrained objective function using *** -c *** analytic gradient and hessian approx. from secant update *** -c - integer n, liv, lv - integer iv(liv), uiparm(1) - double precision d(n), x(n), v(lv), urparm(1) -c dimension v(71 + n*(n+15)/2), uiparm(*), urparm(*) - external calcf, calcg, ufparm -c -c *** purpose *** -c -c this routine interacts with subroutine sumit in an attempt -c to find an n-vector x* that minimizes the (unconstrained) -c objective function computed by calcf. (often the x* found is -c a local minimizer rather than a global one.) -c -c-------------------------- parameter usage -------------------------- -c -c n........ (input) the number of variables on which f depends, i.e., -c the number of components in x. -c d........ (input/output) a scale vector such that d(i)*x(i), -c i = 1,2,...,n, are all in comparable units. -c d can strongly affect the behavior of sumsl. -c finding the best choice of d is generally a trial- -c and-error process. choosing d so that d(i)*x(i) -c has about the same value for all i often works well. -c the defaults provided by subroutine deflt (see i -c below) require the caller to supply d. -c x........ (input/output) before (initially) calling sumsl, the call- -c er should set x to an initial guess at x*. when -c sumsl returns, x contains the best point so far -c found, i.e., the one that gives the least value so -c far seen for f(x). -c calcf.... (input) a subroutine that, given x, computes f(x). calcf -c must be declared external in the calling program. -c it is invoked by -c call calcf(n, x, nf, f, uiparm, urparm, ufparm) -c when calcf is called, nf is the invocation -c count for calcf. nf is included for possible use -c with calcg. if x is out of bounds (e.g., if it -c would cause overflow in computing f(x)), then calcf -c should set nf to 0. this will cause a shorter step -c to be attempted. (if x is in bounds, then calcf -c should not change nf.) the other parameters are as -c described above and below. calcf should not change -c n, p, or x. -c calcg.... (input) a subroutine that, given x, computes g(x), the gra- -c dient of f at x. calcg must be declared external in -c the calling program. it is invoked by -c call calcg(n, x, nf, g, uiparm, urparm, ufaprm) -c when calcg is called, nf is the invocation -c count for calcf at the time f(x) was evaluated. the -c x passed to calcg is usually the one passed to calcf -c on either its most recent invocation or the one -c prior to it. if calcf saves intermediate results -c for use by calcg, then it is possible to tell from -c nf whether they are valid for the current x (or -c which copy is valid if two copies are kept). if g -c cannot be computed at x, then calcg should set nf to -c 0. in this case, sumsl will return with iv(1) = 65. -c (if g can be computed at x, then calcg should not -c changed nf.) the other parameters to calcg are as -c described above and below. calcg should not change -c n or x. -c iv....... (input/output) an integer value array of length liv (see -c below) that helps control the sumsl algorithm and -c that is used to store various intermediate quanti- -c ties. of particular interest are the initialization/ -c return code iv(1) and the entries in iv that control -c printing and limit the number of iterations and func- -c tion evaluations. see the section on iv input -c values below. -c liv...... (input) length of iv array. must be at least 60. if li -c is too small, then sumsl returns with iv(1) = 15. -c when sumsl returns, the smallest allowed value of -c liv is stored in iv(lastiv) -- see the section on -c iv output values below. (this is intended for use -c with extensions of sumsl that handle constraints.) -c lv....... (input) length of v array. must be at least 71+n*(n+15)/2. -c (at least 77+n*(n+17)/2 for smsno, at least -c 78+n*(n+12) for humsl). if lv is too small, then -c sumsl returns with iv(1) = 16. when sumsl returns, -c the smallest allowed value of lv is stored in -c iv(lastv) -- see the section on iv output values -c below. -c v........ (input/output) a floating-point value array of length l -c (see below) that helps control the sumsl algorithm -c and that is used to store various intermediate -c quantities. of particular interest are the entries -c in v that limit the length of the first step -c attempted (lmax0) and specify convergence tolerances -c (afctol, lmaxs, rfctol, sctol, xctol, xftol). -c uiparm... (input) user integer parameter array passed without change -c to calcf and calcg. -c urparm... (input) user floating-point parameter array passed without -c change to calcf and calcg. -c ufparm... (input) user external subroutine or function passed without -c change to calcf and calcg. -c -c *** iv input values (from subroutine deflt) *** -c -c iv(1)... on input, iv(1) should have a value between 0 and 14...... -c 0 and 12 mean this is a fresh start. 0 means that -c deflt(2, iv, liv, lv, v) -c is to be called to provide all default values to iv and -c v. 12 (the value that deflt assigns to iv(1)) means the -c caller has already called deflt and has possibly changed -c some iv and/or v entries to non-default values. -c 13 means deflt has been called and that sumsl (and -c sumit) should only do their storage allocation. that is, -c they should set the output components of iv that tell -c where various subarrays arrays of v begin, such as iv(g) -c (and, for humsl and humit only, iv(dtol)), and return. -c 14 means that a storage has been allocated (by a call -c with iv(1) = 13) and that the algorithm should be -c started. when called with iv(1) = 13, sumsl returns -c iv(1) = 14 unless liv or lv is too small (or n is not -c positive). default = 12. -c iv(inith).... iv(25) tells whether the hessian approximation h should -c be initialized. 1 (the default) means sumit should -c initialize h to the diagonal matrix whose i-th diagonal -c element is d(i)**2. 0 means the caller has supplied a -c cholesky factor l of the initial hessian approximation -c h = l*(l**t) in v, starting at v(iv(lmat)) = v(iv(42)) -c (and stored compactly by rows). note that iv(lmat) may -c be initialized by calling sumsl with iv(1) = 13 (see -c the iv(1) discussion above). default = 1. -c iv(mxfcal)... iv(17) gives the maximum number of function evaluations -c (calls on calcf) allowed. if this number does not suf- -c fice, then sumsl returns with iv(1) = 9. default = 200. -c iv(mxiter)... iv(18) gives the maximum number of iterations allowed. -c it also indirectly limits the number of gradient evalua- -c tions (calls on calcg) to iv(mxiter) + 1. if iv(mxiter) -c iterations do not suffice, then sumsl returns with -c iv(1) = 10. default = 150. -c iv(outlev)... iv(19) controls the number and length of iteration sum- -c mary lines printed (by itsum). iv(outlev) = 0 means do -c not print any summary lines. otherwise, print a summary -c line after each abs(iv(outlev)) iterations. if iv(outlev) -c is positive, then summary lines of length 78 (plus carri- -c age control) are printed, including the following... the -c iteration and function evaluation counts, f = the current -c function value, relative difference in function values -c achieved by the latest step (i.e., reldf = (f0-v(f))/f01, -c where f01 is the maximum of abs(v(f)) and abs(v(f0)) and -c v(f0) is the function value from the previous itera- -c tion), the relative function reduction predicted for the -c step just taken (i.e., preldf = v(preduc) / f01, where -c v(preduc) is described below), the scaled relative change -c in x (see v(reldx) below), the step parameter for the -c step just taken (stppar = 0 means a full newton step, -c between 0 and 1 means a relaxed newton step, between 1 -c and 2 means a double dogleg step, greater than 2 means -c a scaled down cauchy step -- see subroutine dbldog), the -c 2-norm of the scale vector d times the step just taken -c (see v(dstnrm) below), and npreldf, i.e., -c v(nreduc)/f01, where v(nreduc) is described below -- if -c npreldf is positive, then it is the relative function -c reduction predicted for a newton step (one with -c stppar = 0). if npreldf is negative, then it is the -c negative of the relative function reduction predicted -c for a step computed with step bound v(lmaxs) for use in -c testing for singular convergence. -c if iv(outlev) is negative, then lines of length 50 -c are printed, including only the first 6 items listed -c above (through reldx). -c default = 1. -c iv(parprt)... iv(20) = 1 means print any nondefault v values on a -c fresh start or any changed v values on a restart. -c iv(parprt) = 0 means skip this printing. default = 1. -c iv(prunit)... iv(21) is the output unit number on which all printing -c is done. iv(prunit) = 0 means suppress all printing. -c default = standard output unit (unit 6 on most systems). -c iv(solprt)... iv(22) = 1 means print out the value of x returned (as -c well as the gradient and the scale vector d). -c iv(solprt) = 0 means skip this printing. default = 1. -c iv(statpr)... iv(23) = 1 means print summary statistics upon return- -c ing. these consist of the function value, the scaled -c relative change in x caused by the most recent step (see -c v(reldx) below), the number of function and gradient -c evaluations (calls on calcf and calcg), and the relative -c function reductions predicted for the last step taken and -c for a newton step (or perhaps a step bounded by v(lmaxs) -c -- see the descriptions of preldf and npreldf under -c iv(outlev) above). -c iv(statpr) = 0 means skip this printing. -c iv(statpr) = -1 means skip this printing as well as that -c of the one-line termination reason message. default = 1. -c iv(x0prt).... iv(24) = 1 means print the initial x and scale vector d -c (on a fresh start only). iv(x0prt) = 0 means skip this -c printing. default = 1. -c -c *** (selected) iv output values *** -c -c iv(1)........ on output, iv(1) is a return code.... -c 3 = x-convergence. the scaled relative difference (see -c v(reldx)) between the current parameter vector x and -c a locally optimal parameter vector is very likely at -c most v(xctol). -c 4 = relative function convergence. the relative differ- -c ence between the current function value and its lo- -c cally optimal value is very likely at most v(rfctol). -c 5 = both x- and relative function convergence (i.e., the -c conditions for iv(1) = 3 and iv(1) = 4 both hold). -c 6 = absolute function convergence. the current function -c value is at most v(afctol) in absolute value. -c 7 = singular convergence. the hessian near the current -c iterate appears to be singular or nearly so, and a -c step of length at most v(lmaxs) is unlikely to yield -c a relative function decrease of more than v(sctol). -c 8 = false convergence. the iterates appear to be converg- -c ing to a noncritical point. this may mean that the -c convergence tolerances (v(afctol), v(rfctol), -c v(xctol)) are too small for the accuracy to which -c the function and gradient are being computed, that -c there is an error in computing the gradient, or that -c the function or gradient is discontinuous near x. -c 9 = function evaluation limit reached without other con- -c vergence (see iv(mxfcal)). -c 10 = iteration limit reached without other convergence -c (see iv(mxiter)). -c 11 = stopx returned .true. (external interrupt). see the -c usage notes below. -c 14 = storage has been allocated (after a call with -c iv(1) = 13). -c 17 = restart attempted with n changed. -c 18 = d has a negative component and iv(dtype) .le. 0. -c 19...43 = v(iv(1)) is out of range. -c 63 = f(x) cannot be computed at the initial x. -c 64 = bad parameters passed to assess (which should not -c occur). -c 65 = the gradient could not be computed at x (see calcg -c above). -c 67 = bad first parameter to deflt. -c 80 = iv(1) was out of range. -c 81 = n is not positive. -c iv(g)........ iv(28) is the starting subscript in v of the current -c gradient vector (the one corresponding to x). -c iv(lastiv)... iv(44) is the least acceptable value of liv. (it is -c only set if liv is at least 44.) -c iv(lastv).... iv(45) is the least acceptable value of lv. (it is -c only set if liv is large enough, at least iv(lastiv).) -c iv(nfcall)... iv(6) is the number of calls so far made on calcf (i.e., -c function evaluations). -c iv(ngcall)... iv(30) is the number of gradient evaluations (calls on -c calcg). -c iv(niter).... iv(31) is the number of iterations performed. -c -c *** (selected) v input values (from subroutine deflt) *** -c -c v(bias)..... v(43) is the bias parameter used in subroutine dbldog -- -c see that subroutine for details. default = 0.8. -c v(afctol)... v(31) is the absolute function convergence tolerance. -c if sumsl finds a point where the function value is less -c than v(afctol) in absolute value, and if sumsl does not -c return with iv(1) = 3, 4, or 5, then it returns with -c iv(1) = 6. this test can be turned off by setting -c v(afctol) to zero. default = max(10**-20, machep**2), -c where machep is the unit roundoff. -c v(dinit).... v(38), if nonnegative, is the value to which the scale -c vector d is initialized. default = -1. -c v(lmax0).... v(35) gives the maximum 2-norm allowed for d times the -c very first step that sumsl attempts. this parameter can -c markedly affect the performance of sumsl. -c v(lmaxs).... v(36) is used in testing for singular convergence -- if -c the function reduction predicted for a step of length -c bounded by v(lmaxs) is at most v(sctol) * abs(f0), where -c f0 is the function value at the start of the current -c iteration, and if sumsl does not return with iv(1) = 3, -c 4, 5, or 6, then it returns with iv(1) = 7. default = 1. -c v(rfctol)... v(32) is the relative function convergence tolerance. -c if the current model predicts a maximum possible function -c reduction (see v(nreduc)) of at most v(rfctol)*abs(f0) -c at the start of the current iteration, where f0 is the -c then current function value, and if the last step attempt- -c ed achieved no more than twice the predicted function -c decrease, then sumsl returns with iv(1) = 4 (or 5). -c default = max(10**-10, machep**(2/3)), where machep is -c the unit roundoff. -c v(sctol).... v(37) is the singular convergence tolerance -- see the -c description of v(lmaxs) above. -c v(tuner1)... v(26) helps decide when to check for false convergence. -c this is done if the actual function decrease from the -c current step is no more than v(tuner1) times its predict- -c ed value. default = 0.1. -c v(xctol).... v(33) is the x-convergence tolerance. if a newton step -c (see v(nreduc)) is tried that has v(reldx) .le. v(xctol) -c and if this step yields at most twice the predicted func- -c tion decrease, then sumsl returns with iv(1) = 3 (or 5). -c (see the description of v(reldx) below.) -c default = machep**0.5, where machep is the unit roundoff. -c v(xftol).... v(34) is the false convergence tolerance. if a step is -c tried that gives no more than v(tuner1) times the predict- -c ed function decrease and that has v(reldx) .le. v(xftol), -c and if sumsl does not return with iv(1) = 3, 4, 5, 6, or -c 7, then it returns with iv(1) = 8. (see the description -c of v(reldx) below.) default = 100*machep, where -c machep is the unit roundoff. -c v(*)........ deflt supplies to v a number of tuning constants, with -c which it should ordinarily be unnecessary to tinker. see -c section 17 of version 2.2 of the nl2sol usage summary -c (i.e., the appendix to ref. 1) for details on v(i), -c i = decfac, incfac, phmnfc, phmxfc, rdfcmn, rdfcmx, -c tuner2, tuner3, tuner4, tuner5. -c -c *** (selected) v output values *** -c -c v(dgnorm)... v(1) is the 2-norm of (diag(d)**-1)*g, where g is the -c most recently computed gradient. -c v(dstnrm)... v(2) is the 2-norm of diag(d)*step, where step is the -c current step. -c v(f)........ v(10) is the current function value. -c v(f0)....... v(13) is the function value at the start of the current -c iteration. -c v(nreduc)... v(6), if positive, is the maximum function reduction -c possible according to the current model, i.e., the func- -c tion reduction predicted for a newton step (i.e., -c step = -h**-1 * g, where g is the current gradient and -c h is the current hessian approximation). -c if v(nreduc) is negative, then it is the negative of -c the function reduction predicted for a step computed with -c a step bound of v(lmaxs) for use in testing for singular -c convergence. -c v(preduc)... v(7) is the function reduction predicted (by the current -c quadratic model) for the current step. this (divided by -c v(f0)) is used in testing for relative function -c convergence. -c v(reldx).... v(17) is the scaled relative change in x caused by the -c current step, computed as -c max(abs(d(i)*(x(i)-x0(i)), 1 .le. i .le. p) / -c max(d(i)*(abs(x(i))+abs(x0(i))), 1 .le. i .le. p), -c where x = x0 + step. -c -c------------------------------- notes ------------------------------- -c -c *** algorithm notes *** -c -c this routine uses a hessian approximation computed from the -c bfgs update (see ref 3). only a cholesky factor of the hessian -c approximation is stored, and this is updated using ideas from -c ref. 4. steps are computed by the double dogleg scheme described -c in ref. 2. the steps are assessed as in ref. 1. -c -c *** usage notes *** -c -c after a return with iv(1) .le. 11, it is possible to restart, -c i.e., to change some of the iv and v input values described above -c and continue the algorithm from the point where it was interrupt- -c ed. iv(1) should not be changed, nor should any entries of i -c and v other than the input values (those supplied by deflt). -c those who do not wish to write a calcg which computes the -c gradient analytically should call smsno rather than sumsl. -c smsno uses finite differences to compute an approximate gradient. -c those who would prefer to provide f and g (the function and -c gradient) by reverse communication rather than by writing subrou- -c tines calcf and calcg may call on sumit directly. see the com- -c ments at the beginning of sumit. -c those who use sumsl interactively may wish to supply their -c own stopx function, which should return .true. if the break key -c has been pressed since stopx was last invoked. this makes it -c possible to externally interrupt sumsl (which will return with -c iv(1) = 11 if stopx returns .true.). -c storage for g is allocated at the end of v. thus the caller -c may make v longer than specified above and may allow calcg to use -c elements of g beyond the first n as scratch storage. -c -c *** portability notes *** -c -c the sumsl distribution tape contains both single- and double- -c precision versions of the sumsl source code, so it should be un- -c necessary to change precisions. -c only the functions imdcon and rmdcon contain machine-dependent -c constants. to change from one machine to another, it should -c suffice to change the (few) relevant lines in these functions. -c intrinsic functions are explicitly declared. on certain com- -c puters (e.g. univac), it may be necessary to comment out these -c declarations. so that this may be done automatically by a simple -c program, such declarations are preceded by a comment having c/+ -c in columns 1-3 and blanks in columns 4-72 and are followed by -c a comment having c/ in columns 1 and 2 and blanks in columns 3-72. -c the sumsl source code is expressed in 1966 ansi standard -c fortran. it may be converted to fortran 77 by commenting out all -c lines that fall between a line having c/6 in columns 1-3 and a -c line having c/7 in columns 1-3 and by removing (i.e., replacing -c by a blank) the c in column 1 of the lines that follow the c/7 -c line and precede a line having c/ in columns 1-2 and blanks in -c columns 3-72. these changes convert some data statements into -c parameter statements, convert some variables from real to -c character*4, and make the data statements that initialize these -c variables use character strings delimited by primes instead -c of hollerith constants. (such variables and data statements -c appear only in modules itsum and parck. parameter statements -c appear nearly everywhere.) these changes also add save state- -c ments for variables given machine-dependent constants by rmdcon. -c -c *** references *** -c -c 1. dennis, j.e., gay, d.m., and welsch, r.e. (1981), algorithm 573 -- -c an adaptive nonlinear least-squares algorithm, acm trans. -c math. software 7, pp. 369-383. -c -c 2. dennis, j.e., and mei, h.h.w. (1979), two new unconstrained opti- -c mization algorithms which use function and gradient -c values, j. optim. theory applic. 28, pp. 453-482. -c -c 3. dennis, j.e., and more, j.j. (1977), quasi-newton methods, motiva- -c tion and theory, siam rev. 19, pp. 46-89. -c -c 4. goldfarb, d. (1976), factorized variable metric methods for uncon- -c strained optimization, math. comput. 30, pp. 796-811. -c -c *** general *** -c -c coded by david m. gay (winter 1980). revised summer 1982. -c this subroutine was written in connection with research -c supported in part by the national science foundation under -c grants mcs-7600324, dcr75-10143, 76-14311dss, mcs76-11989, -c and mcs-7906671. -c. -c -c---------------------------- declarations --------------------------- -c - external deflt, sumit -c -c deflt... supplies default iv and v input components. -c sumit... reverse-communication routine that carries out sumsl algo- -c rithm. -c - integer g1, iv1, nf - double precision f -c -c *** subscripts for iv *** -c - integer nextv, nfcall, nfgcal, g, toobig, vneed -c -c/6 -c data nextv/47/, nfcall/6/, nfgcal/7/, g/28/, toobig/2/, vneed/4/ -c/7 - parameter (nextv=47, nfcall=6, nfgcal=7, g=28, toobig=2, vneed=4) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v) - iv1 = iv(1) - if (iv1 .eq. 12 .or. iv1 .eq. 13) iv(vneed) = iv(vneed) + n - if (iv1 .eq. 14) go to 10 - if (iv1 .gt. 2 .and. iv1 .lt. 12) go to 10 - g1 = 1 - if (iv1 .eq. 12) iv(1) = 13 - go to 20 -c - 10 g1 = iv(g) -c - 20 call sumit(d, f, v(g1), iv, liv, lv, n, v, x) - if (iv(1) - 2) 30, 40, 50 -c - 30 nf = iv(nfcall) - call calcf(n, x, nf, f, uiparm, urparm, ufparm) - if (nf .le. 0) iv(toobig) = 1 - go to 20 -c - 40 call calcg(n, x, iv(nfgcal), v(g1), uiparm, urparm, ufparm) - go to 20 -c - 50 if (iv(1) .ne. 14) go to 999 -c -c *** storage allocation -c - iv(g) = iv(nextv) - iv(nextv) = iv(g) + n - if (iv1 .ne. 13) go to 10 -c - 999 return -c *** last card of sumsl follows *** - end - subroutine sumit(d, fx, g, iv, liv, lv, n, v, x) -c -c *** carry out sumsl (unconstrained minimization) iterations, using -c *** double-dogleg/bfgs steps. -c -c *** parameter declarations *** -c - integer liv, lv, n - integer iv(liv) - double precision d(n), fx, g(n), v(lv), x(n) -c -c-------------------------- parameter usage -------------------------- -c -c d.... scale vector. -c fx... function value. -c g.... gradient vector. -c iv... integer value array. -c liv.. length of iv (at least 60). -c lv... length of v (at least 71 + n*(n+13)/2). -c n.... number of variables (components in x and g). -c v.... floating-point value array. -c x.... vector of parameters to be optimized. -c -c *** discussion *** -c -c parameters iv, n, v, and x are the same as the corresponding -c ones to sumsl (which see), except that v can be shorter (since -c the part of v that sumsl uses for storing g is not needed). -c moreover, compared with sumsl, iv(1) may have the two additional -c output values 1 and 2, which are explained below, as is the use -c of iv(toobig) and iv(nfgcal). the value iv(g), which is an -c output value from sumsl (and smsno), is not referenced by -c sumit or the subroutines it calls. -c fx and g need not have been initialized when sumit is called -c with iv(1) = 12, 13, or 14. -c -c iv(1) = 1 means the caller should set fx to f(x), the function value -c at x, and call sumit again, having changed none of the -c other parameters. an exception occurs if f(x) cannot be -c (e.g. if overflow would occur), which may happen because -c of an oversized step. in this case the caller should set -c iv(toobig) = iv(2) to 1, which will cause sumit to ig- -c nore fx and try a smaller step. the parameter nf that -c sumsl passes to calcf (for possible use by calcg) is a -c copy of iv(nfcall) = iv(6). -c iv(1) = 2 means the caller should set g to g(x), the gradient vector -c of f at x, and call sumit again, having changed none of -c the other parameters except possibly the scale vector d -c when iv(dtype) = 0. the parameter nf that sumsl passes -c to calcg is iv(nfgcal) = iv(7). if g(x) cannot be -c evaluated, then the caller may set iv(nfgcal) to 0, in -c which case sumit will return with iv(1) = 65. -c. -c *** general *** -c -c coded by david m. gay (december 1979). revised sept. 1982. -c this subroutine was written in connection with research supported -c in part by the national science foundation under grants -c mcs-7600324 and mcs-7906671. -c -c (see sumsl for references.) -c -c+++++++++++++++++++++++++++ declarations ++++++++++++++++++++++++++++ -c -c *** local variables *** -c - integer dg1, dummy, g01, i, k, l, lstgst, nwtst1, step1, - 1 temp1, w, x01, z - double precision t -c -c *** constants *** -c - double precision half, negone, one, onep2, zero -c -c *** no intrinsic functions *** -c -c *** external functions and subroutines *** -c - external assst, dbdog, deflt, dotprd, itsum, litvmu, livmul, - 1 ltvmul, lupdat, lvmul, parck, reldst, stopx, vaxpy, - 2 vcopy, vscopy, vvmulp, v2norm, wzbfgs - logical stopx - double precision dotprd, reldst, v2norm -c -c assst.... assesses candidate step. -c dbdog.... computes double-dogleg (candidate) step. -c deflt.... supplies default iv and v input components. -c dotprd... returns inner product of two vectors. -c itsum.... prints iteration summary and info on initial and final x. -c litvmu... multiplies inverse transpose of lower triangle times vector. -c livmul... multiplies inverse of lower triangle times vector. -c ltvmul... multiplies transpose of lower triangle times vector. -c lupdt.... updates cholesky factor of hessian approximation. -c lvmul.... multiplies lower triangle times vector. -c parck.... checks validity of input iv and v values. -c reldst... computes v(reldx) = relative step size. -c stopx.... returns .true. if the break key has been pressed. -c vaxpy.... computes scalar times one vector plus another. -c vcopy.... copies one vector to another. -c vscopy... sets all elements of a vector to a scalar. -c vvmulp... multiplies vector by vector raised to power (componentwise). -c v2norm... returns the 2-norm of a vector. -c wzbfgs... computes w and z for lupdat corresponding to bfgs update. -c -c *** subscripts for iv and v *** -c - integer afctol - integer cnvcod, dg, dgnorm, dinit, dstnrm, dst0, f, f0, fdif, - 1 gthg, gtstep, g0, incfac, inith, irc, kagqt, lmat, lmax0, - 2 lmaxs, mode, model, mxfcal, mxiter, nextv, nfcall, nfgcal, - 3 ngcall, niter, nreduc, nwtstp, preduc, radfac, radinc, - 4 radius, rad0, reldx, restor, step, stglim, stlstg, toobig, - 5 tuner4, tuner5, vneed, xirc, x0 -c -c *** iv subscript values *** -c -c/6 -c data cnvcod/55/, dg/37/, g0/48/, inith/25/, irc/29/, kagqt/33/, -c 1 mode/35/, model/5/, mxfcal/17/, mxiter/18/, nfcall/6/, -c 2 nfgcal/7/, ngcall/30/, niter/31/, nwtstp/34/, radinc/8/, -c 3 restor/9/, step/40/, stglim/11/, stlstg/41/, toobig/2/, -c 4 vneed/4/, xirc/13/, x0/43/ -c/7 - parameter (cnvcod=55, dg=37, g0=48, inith=25, irc=29, kagqt=33, - 1 mode=35, model=5, mxfcal=17, mxiter=18, nfcall=6, - 2 nfgcal=7, ngcall=30, niter=31, nwtstp=34, radinc=8, - 3 restor=9, step=40, stglim=11, stlstg=41, toobig=2, - 4 vneed=4, xirc=13, x0=43) -c/ -c -c *** v subscript values *** -c -c/6 -c data afctol/31/ -c data dgnorm/1/, dinit/38/, dstnrm/2/, dst0/3/, f/10/, f0/13/, -c 1 fdif/11/, gthg/44/, gtstep/4/, incfac/23/, lmat/42/, -c 2 lmax0/35/, lmaxs/36/, nextv/47/, nreduc/6/, preduc/7/, -c 3 radfac/16/, radius/8/, rad0/9/, reldx/17/, tuner4/29/, -c 4 tuner5/30/ -c/7 - parameter (afctol=31) - parameter (dgnorm=1, dinit=38, dstnrm=2, dst0=3, f=10, f0=13, - 1 fdif=11, gthg=44, gtstep=4, incfac=23, lmat=42, - 2 lmax0=35, lmaxs=36, nextv=47, nreduc=6, preduc=7, - 3 radfac=16, radius=8, rad0=9, reldx=17, tuner4=29, - 4 tuner5=30) -c/ -c -c/6 -c data half/0.5d+0/, negone/-1.d+0/, one/1.d+0/, onep2/1.2d+0/, -c 1 zero/0.d+0/ -c/7 - parameter (half=0.5d+0, negone=-1.d+0, one=1.d+0, onep2=1.2d+0, - 1 zero=0.d+0) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c -C Following SAVE statement inserted. - save l - i = iv(1) - if (i .eq. 1) go to 50 - if (i .eq. 2) go to 60 -c -c *** check validity of iv and v input values *** -c - if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v) - if (iv(1) .eq. 12 .or. iv(1) .eq. 13) - 1 iv(vneed) = iv(vneed) + n*(n+13)/2 - call parck(2, d, iv, liv, lv, n, v) - i = iv(1) - 2 - if (i .gt. 12) go to 999 - go to (180, 180, 180, 180, 180, 180, 120, 90, 120, 10, 10, 20), i -c -c *** storage allocation *** -c -10 l = iv(lmat) - iv(x0) = l + n*(n+1)/2 - iv(step) = iv(x0) + n - iv(stlstg) = iv(step) + n - iv(g0) = iv(stlstg) + n - iv(nwtstp) = iv(g0) + n - iv(dg) = iv(nwtstp) + n - iv(nextv) = iv(dg) + n - if (iv(1) .ne. 13) go to 20 - iv(1) = 14 - go to 999 -c -c *** initialization *** -c - 20 iv(niter) = 0 - iv(nfcall) = 1 - iv(ngcall) = 1 - iv(nfgcal) = 1 - iv(mode) = -1 - iv(model) = 1 - iv(stglim) = 1 - iv(toobig) = 0 - iv(cnvcod) = 0 - iv(radinc) = 0 - v(rad0) = zero - if (v(dinit) .ge. zero) call vscopy(n, d, v(dinit)) - if (iv(inith) .ne. 1) go to 40 -c -c *** set the initial hessian approximation to diag(d)**-2 *** -c - l = iv(lmat) - call vscopy(n*(n+1)/2, v(l), zero) - k = l - 1 - do 30 i = 1, n - k = k + i - t = d(i) - if (t .le. zero) t = one - v(k) = t - 30 continue -c -c *** compute initial function value *** -c - 40 iv(1) = 1 - go to 999 -c - 50 v(f) = fx - if (iv(mode) .ge. 0) go to 180 - iv(1) = 2 - if (iv(toobig) .eq. 0) go to 999 - iv(1) = 63 - go to 300 -c -c *** make sure gradient could be computed *** -c - 60 if (iv(nfgcal) .ne. 0) go to 70 - iv(1) = 65 - go to 300 -c - 70 dg1 = iv(dg) - call vvmulp(n, v(dg1), g, d, -1) - v(dgnorm) = v2norm(n, v(dg1)) -c -c *** test norm of gradient *** -c - if (v(dgnorm) .gt. v(afctol)) go to 75 - iv(irc) = 10 - iv(cnvcod) = iv(irc) - 4 -c - 75 if (iv(cnvcod) .ne. 0) go to 290 - if (iv(mode) .eq. 0) go to 250 -c -c *** allow first step to have scaled 2-norm at most v(lmax0) *** -c - v(radius) = v(lmax0) -c - iv(mode) = 0 -c -c -c----------------------------- main loop ----------------------------- -c -c -c *** print iteration summary, check iteration limit *** -c - 80 call itsum(d, g, iv, liv, lv, n, v, x) - 90 k = iv(niter) - if (k .lt. iv(mxiter)) go to 100 - iv(1) = 10 - go to 300 -c -c *** update radius *** -c - 100 iv(niter) = k + 1 - if(k.gt.0)v(radius) = v(radfac) * v(dstnrm) -c -c *** initialize for start of next iteration *** -c - g01 = iv(g0) - x01 = iv(x0) - v(f0) = v(f) - iv(irc) = 4 - iv(kagqt) = -1 -c -c *** copy x to x0, g to g0 *** -c - call vcopy(n, v(x01), x) - call vcopy(n, v(g01), g) -c -c *** check stopx and function evaluation limit *** -c -C AL 4/30/95 - dummy=iv(nfcall) - 110 if (.not. stopx(dummy)) go to 130 - iv(1) = 11 - go to 140 -c -c *** come here when restarting after func. eval. limit or stopx. -c - 120 if (v(f) .ge. v(f0)) go to 130 - v(radfac) = one - k = iv(niter) - go to 100 -c - 130 if (iv(nfcall) .lt. iv(mxfcal)) go to 150 - iv(1) = 9 - 140 if (v(f) .ge. v(f0)) go to 300 -c -c *** in case of stopx or function evaluation limit with -c *** improved v(f), evaluate the gradient at x. -c - iv(cnvcod) = iv(1) - go to 240 -c -c. . . . . . . . . . . . . compute candidate step . . . . . . . . . . -c - 150 step1 = iv(step) - dg1 = iv(dg) - nwtst1 = iv(nwtstp) - if (iv(kagqt) .ge. 0) go to 160 - l = iv(lmat) - call livmul(n, v(nwtst1), v(l), g) - v(nreduc) = half * dotprd(n, v(nwtst1), v(nwtst1)) - call litvmu(n, v(nwtst1), v(l), v(nwtst1)) - call vvmulp(n, v(step1), v(nwtst1), d, 1) - v(dst0) = v2norm(n, v(step1)) - call vvmulp(n, v(dg1), v(dg1), d, -1) - call ltvmul(n, v(step1), v(l), v(dg1)) - v(gthg) = v2norm(n, v(step1)) - iv(kagqt) = 0 - 160 call dbdog(v(dg1), lv, n, v(nwtst1), v(step1), v) - if (iv(irc) .eq. 6) go to 180 -c -c *** check whether evaluating f(x0 + step) looks worthwhile *** -c - if (v(dstnrm) .le. zero) go to 180 - if (iv(irc) .ne. 5) go to 170 - if (v(radfac) .le. one) go to 170 - if (v(preduc) .le. onep2 * v(fdif)) go to 180 -c -c *** compute f(x0 + step) *** -c - 170 x01 = iv(x0) - step1 = iv(step) - call vaxpy(n, x, one, v(step1), v(x01)) - iv(nfcall) = iv(nfcall) + 1 - iv(1) = 1 - iv(toobig) = 0 - go to 999 -c -c. . . . . . . . . . . . . assess candidate step . . . . . . . . . . . -c - 180 x01 = iv(x0) - v(reldx) = reldst(n, d, x, v(x01)) - call assst(iv, liv, lv, v) - step1 = iv(step) - lstgst = iv(stlstg) - if (iv(restor) .eq. 1) call vcopy(n, x, v(x01)) - if (iv(restor) .eq. 2) call vcopy(n, v(lstgst), v(step1)) - if (iv(restor) .ne. 3) go to 190 - call vcopy(n, v(step1), v(lstgst)) - call vaxpy(n, x, one, v(step1), v(x01)) - v(reldx) = reldst(n, d, x, v(x01)) -c - 190 k = iv(irc) - go to (200,230,230,230,200,210,220,220,220,220,220,220,280,250), k -c -c *** recompute step with changed radius *** -c - 200 v(radius) = v(radfac) * v(dstnrm) - go to 110 -c -c *** compute step of length v(lmaxs) for singular convergence test. -c - 210 v(radius) = v(lmaxs) - go to 150 -c -c *** convergence or false convergence *** -c - 220 iv(cnvcod) = k - 4 - if (v(f) .ge. v(f0)) go to 290 - if (iv(xirc) .eq. 14) go to 290 - iv(xirc) = 14 -c -c. . . . . . . . . . . . process acceptable step . . . . . . . . . . . -c - 230 if (iv(irc) .ne. 3) go to 240 - step1 = iv(step) - temp1 = iv(stlstg) -c -c *** set temp1 = hessian * step for use in gradient tests *** -c - l = iv(lmat) - call ltvmul(n, v(temp1), v(l), v(step1)) - call lvmul(n, v(temp1), v(l), v(temp1)) -c -c *** compute gradient *** -c - 240 iv(ngcall) = iv(ngcall) + 1 - iv(1) = 2 - go to 999 -c -c *** initializations -- g0 = g - g0, etc. *** -c - 250 g01 = iv(g0) - call vaxpy(n, v(g01), negone, v(g01), g) - step1 = iv(step) - temp1 = iv(stlstg) - if (iv(irc) .ne. 3) go to 270 -c -c *** set v(radfac) by gradient tests *** -c -c *** set temp1 = diag(d)**-1 * (hessian*step + (g(x0)-g(x))) *** -c - call vaxpy(n, v(temp1), negone, v(g01), v(temp1)) - call vvmulp(n, v(temp1), v(temp1), d, -1) -c -c *** do gradient tests *** -c - if (v2norm(n, v(temp1)) .le. v(dgnorm) * v(tuner4)) - 1 go to 260 - if (dotprd(n, g, v(step1)) - 1 .ge. v(gtstep) * v(tuner5)) go to 270 - 260 v(radfac) = v(incfac) -c -c *** update h, loop *** -c - 270 w = iv(nwtstp) - z = iv(x0) - l = iv(lmat) - call wzbfgs(v(l), n, v(step1), v(w), v(g01), v(z)) -c -c ** use the n-vectors starting at v(step1) and v(g01) for scratch.. - call lupdat(v(temp1), v(step1), v(l), v(g01), v(l), n, v(w), v(z)) - iv(1) = 2 - go to 80 -c -c. . . . . . . . . . . . . . misc. details . . . . . . . . . . . . . . -c -c *** bad parameters to assess *** -c - 280 iv(1) = 64 - go to 300 -c -c *** print summary of final iteration and other requested items *** -c - 290 iv(1) = iv(cnvcod) - iv(cnvcod) = 0 - 300 call itsum(d, g, iv, liv, lv, n, v, x) -c - 999 return -c -c *** last line of sumit follows *** - end - subroutine dbdog(dig, lv, n, nwtstp, step, v) -c -c *** compute double dogleg step *** -c -c *** parameter declarations *** -c - integer lv, n - double precision dig(n), nwtstp(n), step(n), v(lv) -c -c *** purpose *** -c -c this subroutine computes a candidate step (for use in an uncon- -c strained minimization code) by the double dogleg algorithm of -c dennis and mei (ref. 1), which is a variation on powell*s dogleg -c scheme (ref. 2, p. 95). -c -c-------------------------- parameter usage -------------------------- -c -c dig (input) diag(d)**-2 * g -- see algorithm notes. -c g (input) the current gradient vector. -c lv (input) length of v. -c n (input) number of components in dig, g, nwtstp, and step. -c nwtstp (input) negative newton step -- see algorithm notes. -c step (output) the computed step. -c v (i/o) values array, the following components of which are -c used here... -c v(bias) (input) bias for relaxed newton step, which is v(bias) of -c the way from the full newton to the fully relaxed newton -c step. recommended value = 0.8 . -c v(dgnorm) (input) 2-norm of diag(d)**-1 * g -- see algorithm notes. -c v(dstnrm) (output) 2-norm of diag(d) * step, which is v(radius) -c unless v(stppar) = 0 -- see algorithm notes. -c v(dst0) (input) 2-norm of diag(d) * nwtstp -- see algorithm notes. -c v(grdfac) (output) the coefficient of dig in the step returned -- -c step(i) = v(grdfac)*dig(i) + v(nwtfac)*nwtstp(i). -c v(gthg) (input) square-root of (dig**t) * (hessian) * dig -- see -c algorithm notes. -c v(gtstep) (output) inner product between g and step. -c v(nreduc) (output) function reduction predicted for the full newton -c step. -c v(nwtfac) (output) the coefficient of nwtstp in the step returned -- -c see v(grdfac) above. -c v(preduc) (output) function reduction predicted for the step returned. -c v(radius) (input) the trust region radius. d times the step returned -c has 2-norm v(radius) unless v(stppar) = 0. -c v(stppar) (output) code telling how step was computed... 0 means a -c full newton step. between 0 and 1 means v(stppar) of the -c way from the newton to the relaxed newton step. between -c 1 and 2 means a true double dogleg step, v(stppar) - 1 of -c the way from the relaxed newton to the cauchy step. -c greater than 2 means 1 / (v(stppar) - 1) times the cauchy -c step. -c -c------------------------------- notes ------------------------------- -c -c *** algorithm notes *** -c -c let g and h be the current gradient and hessian approxima- -c tion respectively and let d be the current scale vector. this -c routine assumes dig = diag(d)**-2 * g and nwtstp = h**-1 * g. -c the step computed is the same one would get by replacing g and h -c by diag(d)**-1 * g and diag(d)**-1 * h * diag(d)**-1, -c computing step, and translating step back to the original -c variables, i.e., premultiplying it by diag(d)**-1. -c -c *** references *** -c -c 1. dennis, j.e., and mei, h.h.w. (1979), two new unconstrained opti- -c mization algorithms which use function and gradient -c values, j. optim. theory applic. 28, pp. 453-482. -c 2. powell, m.j.d. (1970), a hybrid method for non-linear equations, -c in numerical methods for non-linear equations, edited by -c p. rabinowitz, gordon and breach, london. -c -c *** general *** -c -c coded by david m. gay. -c this subroutine was written in connection with research supported -c by the national science foundation under grants mcs-7600324 and -c mcs-7906671. -c -c------------------------ external quantities ------------------------ -c -c *** functions and subroutines called *** -c - external dotprd, v2norm - double precision dotprd, v2norm -c -c dotprd... returns inner product of two vectors. -c v2norm... returns 2-norm of a vector. -c -c *** intrinsic functions *** -c/+ - double precision dsqrt -c/ -c-------------------------- local variables -------------------------- -c - integer i - double precision cfact, cnorm, ctrnwt, ghinvg, femnsq, gnorm, - 1 nwtnrm, relax, rlambd, t, t1, t2 - double precision half, one, two, zero -c -c *** v subscripts *** -c - integer bias, dgnorm, dstnrm, dst0, grdfac, gthg, gtstep, - 1 nreduc, nwtfac, preduc, radius, stppar -c -c *** data initializations *** -c -c/6 -c data half/0.5d+0/, one/1.d+0/, two/2.d+0/, zero/0.d+0/ -c/7 - parameter (half=0.5d+0, one=1.d+0, two=2.d+0, zero=0.d+0) -c/ -c -c/6 -c data bias/43/, dgnorm/1/, dstnrm/2/, dst0/3/, grdfac/45/, -c 1 gthg/44/, gtstep/4/, nreduc/6/, nwtfac/46/, preduc/7/, -c 2 radius/8/, stppar/5/ -c/7 - parameter (bias=43, dgnorm=1, dstnrm=2, dst0=3, grdfac=45, - 1 gthg=44, gtstep=4, nreduc=6, nwtfac=46, preduc=7, - 2 radius=8, stppar=5) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - nwtnrm = v(dst0) - rlambd = one - if (nwtnrm .gt. zero) rlambd = v(radius) / nwtnrm - gnorm = v(dgnorm) - ghinvg = two * v(nreduc) - v(grdfac) = zero - v(nwtfac) = zero - if (rlambd .lt. one) go to 30 -c -c *** the newton step is inside the trust region *** -c - v(stppar) = zero - v(dstnrm) = nwtnrm - v(gtstep) = -ghinvg - v(preduc) = v(nreduc) - v(nwtfac) = -one - do 20 i = 1, n - 20 step(i) = -nwtstp(i) - go to 999 -c - 30 v(dstnrm) = v(radius) - cfact = (gnorm / v(gthg))**2 -c *** cauchy step = -cfact * g. - cnorm = gnorm * cfact - relax = one - v(bias) * (one - gnorm*cnorm/ghinvg) - if (rlambd .lt. relax) go to 50 -c -c *** step is between relaxed newton and full newton steps *** -c - v(stppar) = one - (rlambd - relax) / (one - relax) - t = -rlambd - v(gtstep) = t * ghinvg - v(preduc) = rlambd * (one - half*rlambd) * ghinvg - v(nwtfac) = t - do 40 i = 1, n - 40 step(i) = t * nwtstp(i) - go to 999 -c - 50 if (cnorm .lt. v(radius)) go to 70 -c -c *** the cauchy step lies outside the trust region -- -c *** step = scaled cauchy step *** -c - t = -v(radius) / gnorm - v(grdfac) = t - v(stppar) = one + cnorm / v(radius) - v(gtstep) = -v(radius) * gnorm - v(preduc) = v(radius)*(gnorm - half*v(radius)*(v(gthg)/gnorm)**2) - do 60 i = 1, n - 60 step(i) = t * dig(i) - go to 999 -c -c *** compute dogleg step between cauchy and relaxed newton *** -c *** femur = relaxed newton step minus cauchy step *** -c - 70 ctrnwt = cfact * relax * ghinvg / gnorm -c *** ctrnwt = inner prod. of cauchy and relaxed newton steps, -c *** scaled by gnorm**-1. - t1 = ctrnwt - gnorm*cfact**2 -c *** t1 = inner prod. of femur and cauchy step, scaled by -c *** gnorm**-1. - t2 = v(radius)*(v(radius)/gnorm) - gnorm*cfact**2 - t = relax * nwtnrm - femnsq = (t/gnorm)*t - ctrnwt - t1 -c *** femnsq = square of 2-norm of femur, scaled by gnorm**-1. - t = t2 / (t1 + dsqrt(t1**2 + femnsq*t2)) -c *** dogleg step = cauchy step + t * femur. - t1 = (t - one) * cfact - v(grdfac) = t1 - t2 = -t * relax - v(nwtfac) = t2 - v(stppar) = two - t - v(gtstep) = t1*gnorm**2 + t2*ghinvg - v(preduc) = -t1*gnorm * ((t2 + one)*gnorm) - 1 - t2 * (one + half*t2)*ghinvg - 2 - half * (v(gthg)*t1)**2 - do 80 i = 1, n - 80 step(i) = t1*dig(i) + t2*nwtstp(i) -c - 999 return -c *** last line of dbdog follows *** - end - subroutine ltvmul(n, x, l, y) -c -c *** compute x = (l**t)*y, where l is an n x n lower -c *** triangular matrix stored compactly by rows. x and y may -c *** occupy the same storage. *** -c - integer n -cal double precision x(n), l(1), y(n) - double precision x(n), l(n*(n+1)/2), y(n) -c dimension l(n*(n+1)/2) - integer i, ij, i0, j - double precision yi, zero -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c - i0 = 0 - do 20 i = 1, n - yi = y(i) - x(i) = zero - do 10 j = 1, i - ij = i0 + j - x(j) = x(j) + yi*l(ij) - 10 continue - i0 = i0 + i - 20 continue - 999 return -c *** last card of ltvmul follows *** - end - subroutine lupdat(beta, gamma, l, lambda, lplus, n, w, z) -c -c *** compute lplus = secant update of l *** -c -c *** parameter declarations *** -c - integer n -cal double precision beta(n), gamma(n), l(1), lambda(n), lplus(1), - double precision beta(n), gamma(n), l(n*(n+1)/2), lambda(n), - 1 lplus(n*(n+1)/2),w(n), z(n) -c dimension l(n*(n+1)/2), lplus(n*(n+1)/2) -c -c-------------------------- parameter usage -------------------------- -c -c beta = scratch vector. -c gamma = scratch vector. -c l (input) lower triangular matrix, stored rowwise. -c lambda = scratch vector. -c lplus (output) lower triangular matrix, stored rowwise, which may -c occupy the same storage as l. -c n (input) length of vector parameters and order of matrices. -c w (input, destroyed on output) right singular vector of rank 1 -c correction to l. -c z (input, destroyed on output) left singular vector of rank 1 -c correction to l. -c -c------------------------------- notes ------------------------------- -c -c *** application and usage restrictions *** -c -c this routine updates the cholesky factor l of a symmetric -c positive definite matrix to which a secant update is being -c applied -- it computes a cholesky factor lplus of -c l * (i + z*w**t) * (i + w*z**t) * l**t. it is assumed that w -c and z have been chosen so that the updated matrix is strictly -c positive definite. -c -c *** algorithm notes *** -c -c this code uses recurrence 3 of ref. 1 (with d(j) = 1 for all j) -c to compute lplus of the form l * (i + z*w**t) * q, where q -c is an orthogonal matrix that makes the result lower triangular. -c lplus may have some negative diagonal elements. -c -c *** references *** -c -c 1. goldfarb, d. (1976), factorized variable metric methods for uncon- -c strained optimization, math. comput. 30, pp. 796-811. -c -c *** general *** -c -c coded by david m. gay (fall 1979). -c this subroutine was written in connection with research supported -c by the national science foundation under grants mcs-7600324 and -c mcs-7906671. -c -c------------------------ external quantities ------------------------ -c -c *** intrinsic functions *** -c/+ - double precision dsqrt -c/ -c-------------------------- local variables -------------------------- -c - integer i, ij, j, jj, jp1, k, nm1, np1 - double precision a, b, bj, eta, gj, lj, lij, ljj, nu, s, theta, - 1 wj, zj - double precision one, zero -c -c *** data initializations *** -c -c/6 -c data one/1.d+0/, zero/0.d+0/ -c/7 - parameter (one=1.d+0, zero=0.d+0) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - nu = one - eta = zero - if (n .le. 1) go to 30 - nm1 = n - 1 -c -c *** temporarily store s(j) = sum over k = j+1 to n of w(k)**2 in -c *** lambda(j). -c - s = zero - do 10 i = 1, nm1 - j = n - i - s = s + w(j+1)**2 - lambda(j) = s - 10 continue -c -c *** compute lambda, gamma, and beta by goldfarb*s recurrence 3. -c - do 20 j = 1, nm1 - wj = w(j) - a = nu*z(j) - eta*wj - theta = one + a*wj - s = a*lambda(j) - lj = dsqrt(theta**2 + a*s) - if (theta .gt. zero) lj = -lj - lambda(j) = lj - b = theta*wj + s - gamma(j) = b * nu / lj - beta(j) = (a - b*eta) / lj - nu = -nu / lj - eta = -(eta + (a**2)/(theta - lj)) / lj - 20 continue - 30 lambda(n) = one + (nu*z(n) - eta*w(n))*w(n) -c -c *** update l, gradually overwriting w and z with l*w and l*z. -c - np1 = n + 1 - jj = n * (n + 1) / 2 - do 60 k = 1, n - j = np1 - k - lj = lambda(j) - ljj = l(jj) - lplus(jj) = lj * ljj - wj = w(j) - w(j) = ljj * wj - zj = z(j) - z(j) = ljj * zj - if (k .eq. 1) go to 50 - bj = beta(j) - gj = gamma(j) - ij = jj + j - jp1 = j + 1 - do 40 i = jp1, n - lij = l(ij) - lplus(ij) = lj*lij + bj*w(i) + gj*z(i) - w(i) = w(i) + lij*wj - z(i) = z(i) + lij*zj - ij = ij + i - 40 continue - 50 jj = jj - j - 60 continue -c - 999 return -c *** last card of lupdat follows *** - end - subroutine lvmul(n, x, l, y) -c -c *** compute x = l*y, where l is an n x n lower triangular -c *** matrix stored compactly by rows. x and y may occupy the same -c *** storage. *** -c - integer n -cal double precision x(n), l(1), y(n) - double precision x(n), l(n*(n+1)/2), y(n) -c dimension l(n*(n+1)/2) - integer i, ii, ij, i0, j, np1 - double precision t, zero -c/6 -c data zero/0.d+0/ -c/7 - parameter (zero=0.d+0) -c/ -c - np1 = n + 1 - i0 = n*(n+1)/2 - do 20 ii = 1, n - i = np1 - ii - i0 = i0 - i - t = zero - do 10 j = 1, i - ij = i0 + j - t = t + l(ij)*y(j) - 10 continue - x(i) = t - 20 continue - 999 return -c *** last card of lvmul follows *** - end - subroutine vvmulp(n, x, y, z, k) -c -c *** set x(i) = y(i) * z(i)**k, 1 .le. i .le. n (for k = 1 or -1) *** -c - integer n, k - double precision x(n), y(n), z(n) - integer i -c - if (k .ge. 0) go to 20 - do 10 i = 1, n - 10 x(i) = y(i) / z(i) - go to 999 -c - 20 do 30 i = 1, n - 30 x(i) = y(i) * z(i) - 999 return -c *** last card of vvmulp follows *** - end - subroutine wzbfgs (l, n, s, w, y, z) -c -c *** compute y and z for lupdat corresponding to bfgs update. -c - integer n -cal double precision l(1), s(n), w(n), y(n), z(n) - double precision l(n*(n+1)/2), s(n), w(n), y(n), z(n) -c dimension l(n*(n+1)/2) -c -c-------------------------- parameter usage -------------------------- -c -c l (i/o) cholesky factor of hessian, a lower triang. matrix stored -c compactly by rows. -c n (input) order of l and length of s, w, y, z. -c s (input) the step just taken. -c w (output) right singular vector of rank 1 correction to l. -c y (input) change in gradients corresponding to s. -c z (output) left singular vector of rank 1 correction to l. -c -c------------------------------- notes ------------------------------- -c -c *** algorithm notes *** -c -c when s is computed in certain ways, e.g. by gqtstp or -c dbldog, it is possible to save n**2/2 operations since (l**t)*s -c or l*(l**t)*s is then known. -c if the bfgs update to l*(l**t) would reduce its determinant to -c less than eps times its old value, then this routine in effect -c replaces y by theta*y + (1 - theta)*l*(l**t)*s, where theta -c (between 0 and 1) is chosen to make the reduction factor = eps. -c -c *** general *** -c -c coded by david m. gay (fall 1979). -c this subroutine was written in connection with research supported -c by the national science foundation under grants mcs-7600324 and -c mcs-7906671. -c -c------------------------ external quantities ------------------------ -c -c *** functions and subroutines called *** -c - external dotprd, livmul, ltvmul - double precision dotprd -c dotprd returns inner product of two vectors. -c livmul multiplies l**-1 times a vector. -c ltvmul multiplies l**t times a vector. -c -c *** intrinsic functions *** -c/+ - double precision dsqrt -c/ -c-------------------------- local variables -------------------------- -c - integer i - double precision cs, cy, eps, epsrt, one, shs, ys, theta -c -c *** data initializations *** -c -c/6 -c data eps/0.1d+0/, one/1.d+0/ -c/7 - parameter (eps=0.1d+0, one=1.d+0) -c/ -c -c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++ -c - call ltvmul(n, w, l, s) - shs = dotprd(n, w, w) - ys = dotprd(n, y, s) - if (ys .ge. eps*shs) go to 10 - theta = (one - eps) * shs / (shs - ys) - epsrt = dsqrt(eps) - cy = theta / (shs * epsrt) - cs = (one + (theta-one)/epsrt) / shs - go to 20 - 10 cy = one / (dsqrt(ys) * dsqrt(shs)) - cs = one / shs - 20 call livmul(n, z, l, y) - do 30 i = 1, n - 30 z(i) = cy * z(i) - cs * w(i) -c - 999 return -c *** last card of wzbfgs follows *** - end diff --git a/source/unres/src_MD-restraints-PM/surfatom.f b/source/unres/src_MD-restraints-PM/surfatom.f deleted file mode 100644 index 9974842..0000000 --- a/source/unres/src_MD-restraints-PM/surfatom.f +++ /dev/null @@ -1,494 +0,0 @@ -c -c -c ################################################### -c ## COPYRIGHT (C) 1996 by Jay William Ponder ## -c ## All Rights Reserved ## -c ################################################### -c -c ################################################################ -c ## ## -c ## subroutine surfatom -- exposed surface area of an atom ## -c ## ## -c ################################################################ -c -c -c "surfatom" performs an analytical computation of the surface -c area of a specified atom; a simplified version of "surface" -c -c literature references: -c -c T. J. Richmond, "Solvent Accessible Surface Area and -c Excluded Volume in Proteins", Journal of Molecular Biology, -c 178, 63-89 (1984) -c -c L. Wesson and D. Eisenberg, "Atomic Solvation Parameters -c Applied to Molecular Dynamics of Proteins in Solution", -c Protein Science, 1, 227-235 (1992) -c -c variables and parameters: -c -c ir number of atom for which area is desired -c area accessible surface area of the atom -c radius radii of each of the individual atoms -c -c - subroutine surfatom (ir,area,radius) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'sizes.i' - include 'COMMON.GEO' - include 'COMMON.IOUNITS' - integer nres,nsup,nstart_sup - double precision c,dc,dc_old,d_c_work,xloc,xrot,dc_norm - common /chain/ c(3,maxres2+2),dc(3,0:maxres2),dc_old(3,0:maxres2), - & xloc(3,maxres),xrot(3,maxres),dc_norm(3,0:maxres2), - & dc_work(MAXRES6),nres,nres0 - integer maxarc - parameter (maxarc=300) - integer i,j,k,m - integer ii,ib,jb - integer io,ir - integer mi,ni,narc - integer key(maxarc) - integer intag(maxarc) - integer intag1(maxarc) - real*8 area,arcsum - real*8 arclen,exang - real*8 delta,delta2 - real*8 eps,rmove - real*8 xr,yr,zr - real*8 rr,rrsq - real*8 rplus,rminus - real*8 axx,axy,axz - real*8 ayx,ayy - real*8 azx,azy,azz - real*8 uxj,uyj,uzj - real*8 tx,ty,tz - real*8 txb,tyb,td - real*8 tr2,tr,txr,tyr - real*8 tk1,tk2 - real*8 thec,the,t,tb - real*8 txk,tyk,tzk - real*8 t1,ti,tf,tt - real*8 txj,tyj,tzj - real*8 ccsq,cc,xysq - real*8 bsqk,bk,cosine - real*8 dsqj,gi,pix2 - real*8 therk,dk,gk - real*8 risqk,rik - real*8 radius(maxatm) - real*8 ri(maxarc),risq(maxarc) - real*8 ux(maxarc),uy(maxarc),uz(maxarc) - real*8 xc(maxarc),yc(maxarc),zc(maxarc) - real*8 xc1(maxarc),yc1(maxarc),zc1(maxarc) - real*8 dsq(maxarc),bsq(maxarc) - real*8 dsq1(maxarc),bsq1(maxarc) - real*8 arci(maxarc),arcf(maxarc) - real*8 ex(maxarc),lt(maxarc),gr(maxarc) - real*8 b(maxarc),b1(maxarc),bg(maxarc) - real*8 kent(maxarc),kout(maxarc) - real*8 ther(maxarc) - logical moved,top - logical omit(maxarc) -c -c -c zero out the surface area for the sphere of interest -c - area = 0.0d0 -c write (2,*) "ir",ir," radius",radius(ir) - if (radius(ir) .eq. 0.0d0) return -c -c set the overlap significance and connectivity shift -c - pix2 = 2.0d0 * pi - delta = 1.0d-8 - delta2 = delta * delta - eps = 1.0d-8 - moved = .false. - rmove = 1.0d-8 -c -c store coordinates and radius of the sphere of interest -c - xr = c(1,ir) - yr = c(2,ir) - zr = c(3,ir) - rr = radius(ir) - rrsq = rr * rr -c -c initialize values of some counters and summations -c - 10 continue - io = 0 - jb = 0 - ib = 0 - arclen = 0.0d0 - exang = 0.0d0 -c -c test each sphere to see if it overlaps the sphere of interest -c - do i = 1, 2*nres - if (i.eq.ir .or. radius(i).eq.0.0d0) goto 30 - rplus = rr + radius(i) - tx = c(1,i) - xr - if (abs(tx) .ge. rplus) goto 30 - ty = c(2,i) - yr - if (abs(ty) .ge. rplus) goto 30 - tz = c(3,i) - zr - if (abs(tz) .ge. rplus) goto 30 -c -c check for sphere overlap by testing distance against radii -c - xysq = tx*tx + ty*ty - if (xysq .lt. delta2) then - tx = delta - ty = 0.0d0 - xysq = delta2 - end if - ccsq = xysq + tz*tz - cc = sqrt(ccsq) - if (rplus-cc .le. delta) goto 30 - rminus = rr - radius(i) -c -c check to see if sphere of interest is completely buried -c - if (cc-abs(rminus) .le. delta) then - if (rminus .le. 0.0d0) goto 170 - goto 30 - end if -c -c check for too many overlaps with sphere of interest -c - if (io .ge. maxarc) then - write (iout,20) - 20 format (/,' SURFATOM -- Increase the Value of MAXARC') - stop - end if -c -c get overlap between current sphere and sphere of interest -c - io = io + 1 - xc1(io) = tx - yc1(io) = ty - zc1(io) = tz - dsq1(io) = xysq - bsq1(io) = ccsq - b1(io) = cc - gr(io) = (ccsq+rplus*rminus) / (2.0d0*rr*b1(io)) - intag1(io) = i - omit(io) = .false. - 30 continue - end do -c -c case where no other spheres overlap the sphere of interest -c - if (io .eq. 0) then - area = 4.0d0 * pi * rrsq - return - end if -c -c case where only one sphere overlaps the sphere of interest -c - if (io .eq. 1) then - area = pix2 * (1.0d0 + gr(1)) - area = mod(area,4.0d0*pi) * rrsq - return - end if -c -c case where many spheres intersect the sphere of interest; -c sort the intersecting spheres by their degree of overlap -c - call sort2 (io,gr,key) - do i = 1, io - k = key(i) - intag(i) = intag1(k) - xc(i) = xc1(k) - yc(i) = yc1(k) - zc(i) = zc1(k) - dsq(i) = dsq1(k) - b(i) = b1(k) - bsq(i) = bsq1(k) - end do -c -c get radius of each overlap circle on surface of the sphere -c - do i = 1, io - gi = gr(i) * rr - bg(i) = b(i) * gi - risq(i) = rrsq - gi*gi - ri(i) = sqrt(risq(i)) - ther(i) = 0.5d0*pi - asin(min(1.0d0,max(-1.0d0,gr(i)))) - end do -c -c find boundary of inaccessible area on sphere of interest -c - do k = 1, io-1 - if (.not. omit(k)) then - txk = xc(k) - tyk = yc(k) - tzk = zc(k) - bk = b(k) - therk = ther(k) -c -c check to see if J circle is intersecting K circle; -c get distance between circle centers and sum of radii -c - do j = k+1, io - if (omit(j)) goto 60 - cc = (txk*xc(j)+tyk*yc(j)+tzk*zc(j))/(bk*b(j)) - cc = acos(min(1.0d0,max(-1.0d0,cc))) - td = therk + ther(j) -c -c check to see if circles enclose separate regions -c - if (cc .ge. td) goto 60 -c -c check for circle J completely inside circle K -c - if (cc+ther(j) .lt. therk) goto 40 -c -c check for circles that are essentially parallel -c - if (cc .gt. delta) goto 50 - 40 continue - omit(j) = .true. - goto 60 -c -c check to see if sphere of interest is completely buried -c - 50 continue - if (pix2-cc .le. td) goto 170 - 60 continue - end do - end if - end do -c -c find T value of circle intersections -c - do k = 1, io - if (omit(k)) goto 110 - omit(k) = .true. - narc = 0 - top = .false. - txk = xc(k) - tyk = yc(k) - tzk = zc(k) - dk = sqrt(dsq(k)) - bsqk = bsq(k) - bk = b(k) - gk = gr(k) * rr - risqk = risq(k) - rik = ri(k) - therk = ther(k) -c -c rotation matrix elements -c - t1 = tzk / (bk*dk) - axx = txk * t1 - axy = tyk * t1 - axz = dk / bk - ayx = tyk / dk - ayy = txk / dk - azx = txk / bk - azy = tyk / bk - azz = tzk / bk - do j = 1, io - if (.not. omit(j)) then - txj = xc(j) - tyj = yc(j) - tzj = zc(j) -c -c rotate spheres so K vector colinear with z-axis -c - uxj = txj*axx + tyj*axy - tzj*axz - uyj = tyj*ayy - txj*ayx - uzj = txj*azx + tyj*azy + tzj*azz - cosine = min(1.0d0,max(-1.0d0,uzj/b(j))) - if (acos(cosine) .lt. therk+ther(j)) then - dsqj = uxj*uxj + uyj*uyj - tb = uzj*gk - bg(j) - txb = uxj * tb - tyb = uyj * tb - td = rik * dsqj - tr2 = risqk*dsqj - tb*tb - tr2 = max(eps,tr2) - tr = sqrt(tr2) - txr = uxj * tr - tyr = uyj * tr -c -c get T values of intersection for K circle -c - tb = (txb+tyr) / td - tb = min(1.0d0,max(-1.0d0,tb)) - tk1 = acos(tb) - if (tyb-txr .lt. 0.0d0) tk1 = pix2 - tk1 - tb = (txb-tyr) / td - tb = min(1.0d0,max(-1.0d0,tb)) - tk2 = acos(tb) - if (tyb+txr .lt. 0.0d0) tk2 = pix2 - tk2 - thec = (rrsq*uzj-gk*bg(j)) / (rik*ri(j)*b(j)) - if (abs(thec) .lt. 1.0d0) then - the = -acos(thec) - else if (thec .ge. 1.0d0) then - the = 0.0d0 - else if (thec .le. -1.0d0) then - the = -pi - end if -c -c see if "tk1" is entry or exit point; check t=0 point; -c "ti" is exit point, "tf" is entry point -c - cosine = min(1.0d0,max(-1.0d0, - & (uzj*gk-uxj*rik)/(b(j)*rr))) - if ((acos(cosine)-ther(j))*(tk2-tk1) .le. 0.0d0) then - ti = tk2 - tf = tk1 - else - ti = tk2 - tf = tk1 - end if - narc = narc + 1 - if (narc .ge. maxarc) then - write (iout,70) - 70 format (/,' SURFATOM -- Increase the Value', - & ' of MAXARC') - stop - end if - if (tf .le. ti) then - arcf(narc) = tf - arci(narc) = 0.0d0 - tf = pix2 - lt(narc) = j - ex(narc) = the - top = .true. - narc = narc + 1 - end if - arcf(narc) = tf - arci(narc) = ti - lt(narc) = j - ex(narc) = the - ux(j) = uxj - uy(j) = uyj - uz(j) = uzj - end if - end if - end do - omit(k) = .false. -c -c special case; K circle without intersections -c - if (narc .le. 0) goto 90 -c -c general case; sum up arclength and set connectivity code -c - call sort2 (narc,arci,key) - arcsum = arci(1) - mi = key(1) - t = arcf(mi) - ni = mi - if (narc .gt. 1) then - do j = 2, narc - m = key(j) - if (t .lt. arci(j)) then - arcsum = arcsum + arci(j) - t - exang = exang + ex(ni) - jb = jb + 1 - if (jb .ge. maxarc) then - write (iout,80) - 80 format (/,' SURFATOM -- Increase the Value', - & ' of MAXARC') - stop - end if - i = lt(ni) - kent(jb) = maxarc*i + k - i = lt(m) - kout(jb) = maxarc*k + i - end if - tt = arcf(m) - if (tt .ge. t) then - t = tt - ni = m - end if - end do - end if - arcsum = arcsum + pix2 - t - if (.not. top) then - exang = exang + ex(ni) - jb = jb + 1 - i = lt(ni) - kent(jb) = maxarc*i + k - i = lt(mi) - kout(jb) = maxarc*k + i - end if - goto 100 - 90 continue - arcsum = pix2 - ib = ib + 1 - 100 continue - arclen = arclen + gr(k)*arcsum - 110 continue - end do - if (arclen .eq. 0.0d0) goto 170 - if (jb .eq. 0) goto 150 -c -c find number of independent boundaries and check connectivity -c - j = 0 - do k = 1, jb - if (kout(k) .ne. 0) then - i = k - 120 continue - m = kout(i) - kout(i) = 0 - j = j + 1 - do ii = 1, jb - if (m .eq. kent(ii)) then - if (ii .eq. k) then - ib = ib + 1 - if (j .eq. jb) goto 150 - goto 130 - end if - i = ii - goto 120 - end if - end do - 130 continue - end if - end do - ib = ib + 1 -c -c attempt to fix connectivity error by moving atom slightly -c - if (moved) then - write (iout,140) ir - 140 format (/,' SURFATOM -- Connectivity Error at Atom',i6) - else - moved = .true. - xr = xr + rmove - yr = yr + rmove - zr = zr + rmove - goto 10 - end if -c -c compute the exposed surface area for the sphere of interest -c - 150 continue - area = ib*pix2 + exang + arclen - area = mod(area,4.0d0*pi) * rrsq -c -c attempt to fix negative area by moving atom slightly -c - if (area .lt. 0.0d0) then - if (moved) then - write (iout,160) ir - 160 format (/,' SURFATOM -- Negative Area at Atom',i6) - else - moved = .true. - xr = xr + rmove - yr = yr + rmove - zr = zr + rmove - goto 10 - end if - end if - 170 continue - return - end diff --git a/source/unres/src_MD-restraints-PM/test.F b/source/unres/src_MD-restraints-PM/test.F deleted file mode 100644 index 0140ee5..0000000 --- a/source/unres/src_MD-restraints-PM/test.F +++ /dev/null @@ -1,863 +0,0 @@ - subroutine test - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' - include 'COMMON.SBRIDGE' - include 'COMMON.CONTROL' - include 'COMMON.FFIELD' - include 'COMMON.MINIM' - include 'COMMON.CHAIN' - double precision time0,time1 - double precision energy(0:n_ene),ee - double precision var(maxvar),var1(maxvar) - integer j1,j2 - logical debug,accepted - debug=.true. - - - call geom_to_var(nvar,var1) - call chainbuild - call etotal(energy(0)) - etot=energy(0) - call rmsd(rms) - write(iout,*) 'etot=',0,etot,rms - call secondary2(.false.) - - call write_pdb(0,'first structure',etot) - - j1=13 - j2=21 - da=180.0*deg2rad - - - - temp=3000.0d0 - betbol=1.0D0/(1.9858D-3*temp) - jr=iran_num(j1,j2) - d=ran_number(-pi,pi) -c phi(jr)=pinorm(phi(jr)+d) - call chainbuild - call etotal(energy(0)) - etot0=energy(0) - call rmsd(rms) - write(iout,*) 'etot=',1,etot0,rms - call write_pdb(1,'perturb structure',etot0) - - do i=2,500,2 - jr=iran_num(j1,j2) - d=ran_number(-da,da) - phiold=phi(jr) - phi(jr)=pinorm(phi(jr)+d) - call chainbuild - call etotal(energy(0)) - etot=energy(0) - - if (etot.lt.etot0) then - accepted=.true. - else - accepted=.false. - xxr=ran_number(0.0D0,1.0D0) - xxh=betbol*(etot-etot0) - if (xxh.lt.50.0D0) then - xxh=dexp(-xxh) - if (xxh.gt.xxr) accepted=.true. - endif - endif - accepted=.true. -c print *,etot0,etot,accepted - if (accepted) then - etot0=etot - call rmsd(rms) - write(iout,*) 'etot=',i,etot,rms - call write_pdb(i,'MC structure',etot) -c minimize -c call geom_to_var(nvar,var1) - call sc_move(2,nres-1,1,10d0,nft_sc,etot) - call geom_to_var(nvar,var) - call minimize(etot,var,iretcode,nfun) - write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun - call var_to_geom(nvar,var) - call chainbuild - call rmsd(rms) - write(iout,*) 'etot mcm=',i,etot,rms - call write_pdb(i+1,'MCM structure',etot) - call var_to_geom(nvar,var1) -c -------- - else - phi(jr)=phiold - endif - enddo - -c minimize -c call sc_move(2,nres-1,1,10d0,nft_sc,etot) -c call geom_to_var(nvar,var) -c -c call chainbuild -c call write_pdb(998 ,'sc min',etot) -c -c call minimize(etot,var,iretcode,nfun) -c write(iout,*)'------------------------------------------------' -c write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun -c -c call var_to_geom(nvar,var) -c call chainbuild -c call write_pdb(999,'full min',etot) - - - return - end - - - - - subroutine test_local - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - double precision time0,time1 - double precision energy(0:n_ene),ee - double precision varia(maxvar) -c - call chainbuild -c call geom_to_var(nvar,varia) - call write_pdb(1,'first structure',0d0) - - call etotal(energy(0)) - etot=energy(0) - write(iout,*) nnt,nct,etot - - write(iout,*) 'calling sc_move' - call sc_move(nnt,nct,5,10d0,nft_sc,etot) - write(iout,*) nft_sc,etot - call write_pdb(2,'second structure',etot) - - write(iout,*) 'calling local_move' - call local_move_init(.false.) - call local_move(24,29,20d0,50d0) - call chainbuild - call write_pdb(3,'third structure',etot) - - write(iout,*) 'calling sc_move' - call sc_move(24,29,5,10d0,nft_sc,etot) - write(iout,*) nft_sc,etot - call write_pdb(2,'last structure',etot) - - - return - end - - subroutine test_sc - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - double precision time0,time1 - double precision energy(0:n_ene),ee - double precision varia(maxvar) -c - call chainbuild -c call geom_to_var(nvar,varia) - call write_pdb(1,'first structure',0d0) - - call etotal(energy(0)) - etot=energy(0) - write(iout,*) nnt,nct,etot - - write(iout,*) 'calling sc_move' - - call sc_move(nnt,nct,5,10d0,nft_sc,etot) - write(iout,*) nft_sc,etot - call write_pdb(2,'second structure',etot) - - write(iout,*) 'calling sc_move 2nd time' - - call sc_move(nnt,nct,5,1d0,nft_sc,etot) - write(iout,*) nft_sc,etot - call write_pdb(3,'last structure',etot) - return - end -c-------------------------------------------------------- - subroutine bgrow(bstrand,nbstrand,in,ind,new) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - integer bstrand(maxres/3,6) - - ishift=iabs(bstrand(in,ind+4)-new) - - print *,'bgrow',bstrand(in,ind+4),new,ishift - - bstrand(in,ind)=new - - if(ind.eq.1)then - bstrand(nbstrand,5)=bstrand(nbstrand,1) - do i=1,nbstrand-1 - IF (bstrand(nbstrand,3).eq.bstrand(i,3)) THEN - if (bstrand(i,5).lt.bstrand(i,6)) then - bstrand(i,5)=bstrand(i,5)-ishift - else - bstrand(i,5)=bstrand(i,5)+ishift - endif - ENDIF - enddo - else - bstrand(nbstrand,6)=bstrand(nbstrand,2) - do i=1,nbstrand-1 - IF (bstrand(nbstrand,3).eq.bstrand(i,3)) THEN - if (bstrand(i,6).lt.bstrand(i,5)) then - bstrand(i,6)=bstrand(i,6)-ishift - else - bstrand(i,6)=bstrand(i,6)+ishift - endif - ENDIF - enddo - endif - - - return - end - - -c------------------------------------------------- - - subroutine secondary(lprint) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' - - integer ncont,icont(2,maxres*maxres/2),isec(maxres,3) - logical lprint,not_done - real dcont(maxres*maxres/2),d - real rcomp /7.0/ - real rbeta /5.2/ - real ralfa /5.2/ - real r310 /6.6/ - double precision xpi(3),xpj(3) - - - - call chainbuild -cd call write_pdb(99,'sec structure',0d0) - ncont=0 - nbfrag=0 - nhfrag=0 - do i=1,nres - isec(i,1)=0 - isec(i,2)=0 - isec(i,3)=0 - enddo - - do i=2,nres-3 - do k=1,3 - xpi(k)=0.5d0*(c(k,i-1)+c(k,i)) - enddo - do j=i+2,nres - do k=1,3 - xpj(k)=0.5d0*(c(k,j-1)+c(k,j)) - enddo -cd d = (c(1,i)-c(1,j))*(c(1,i)-c(1,j)) + -cd & (c(2,i)-c(2,j))*(c(2,i)-c(2,j)) + -cd & (c(3,i)-c(3,j))*(c(3,i)-c(3,j)) -cd print *,'CA',i,j,d - d = (xpi(1)-xpj(1))*(xpi(1)-xpj(1)) + - & (xpi(2)-xpj(2))*(xpi(2)-xpj(2)) + - & (xpi(3)-xpj(3))*(xpi(3)-xpj(3)) - if ( d.lt.rcomp*rcomp) then - ncont=ncont+1 - icont(1,ncont)=i - icont(2,ncont)=j - dcont(ncont)=sqrt(d) - endif - enddo - enddo - if (lprint) then - write (iout,*) - write (iout,'(a)') '#PP contact map distances:' - do i=1,ncont - write (iout,'(3i4,f10.5)') - & i,icont(1,i),icont(2,i),dcont(i) - enddo - endif - -c finding parallel beta -cd write (iout,*) '------- looking for parallel beta -----------' - nbeta=0 - nstrand=0 - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - if(dcont(i).le.rbeta .and. j1-i1.gt.4 .and. - & isec(i1,1).le.1.and.isec(j1,1).le.1.and. - & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and. - & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and. - & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and. - & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0) - & ) then - ii1=i1 - jj1=j1 -cd write (iout,*) i1,j1,dcont(i) - not_done=.true. - do while (not_done) - i1=i1+1 - j1=j1+1 - do j=1,ncont - if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j) - & .and. dcont(j).le.rbeta .and. - & isec(i1,1).le.1.and.isec(j1,1).le.1.and. - & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and. - & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and. - & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and. - & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0) - & ) goto 5 - enddo - not_done=.false. - 5 continue -cd write (iout,*) i1,j1,dcont(j),not_done - enddo - j1=j1-1 - i1=i1-1 - if (i1-ii1.gt.1) then - ii1=max0(ii1-1,1) - jj1=max0(jj1-1,1) - nbeta=nbeta+1 - if(lprint)write(iout,*)'parallel beta',nbeta,ii1,i1,jj1,j1 - - nbfrag=nbfrag+1 - bfrag(1,nbfrag)=ii1 - bfrag(2,nbfrag)=i1 - bfrag(3,nbfrag)=jj1 - bfrag(4,nbfrag)=j1 - - do ij=ii1,i1 - isec(ij,1)=isec(ij,1)+1 - isec(ij,1+isec(ij,1))=nbeta - enddo - do ij=jj1,j1 - isec(ij,1)=isec(ij,1)+1 - isec(ij,1+isec(ij,1))=nbeta - enddo - - if(lprint) then - nstrand=nstrand+1 - if (nbeta.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-1,"..",i1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-1,"..",i1-1,"'" - endif - nstrand=nstrand+1 - if (nbeta.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",jj1-1,"..",j1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",jj1-1,"..",j1-1,"'" - endif - write(12,'(a8,4i4)') - & "SetNeigh",ii1-1,i1-1,jj1-1,j1-1 - endif - endif - endif - enddo - -c finding antiparallel beta -cd write (iout,*) '--------- looking for antiparallel beta ---------' - - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - if (dcont(i).le.rbeta.and. - & isec(i1,1).le.1.and.isec(j1,1).le.1.and. - & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and. - & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and. - & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and. - & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0) - & ) then - ii1=i1 - jj1=j1 -cd write (iout,*) i1,j1,dcont(i) - - not_done=.true. - do while (not_done) - i1=i1+1 - j1=j1-1 - do j=1,ncont - if (i1.eq.icont(1,j).and.j1.eq.icont(2,j) .and. - & isec(i1,1).le.1.and.isec(j1,1).le.1.and. - & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and. - & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and. - & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and. - & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0) - & .and. dcont(j).le.rbeta ) goto 6 - enddo - not_done=.false. - 6 continue -cd write (iout,*) i1,j1,dcont(j),not_done - enddo - i1=i1-1 - j1=j1+1 - if (i1-ii1.gt.1) then - if(lprint)write (iout,*)'antiparallel beta', - & nbeta,ii1-1,i1,jj1,j1-1 - - nbfrag=nbfrag+1 - bfrag(1,nbfrag)=max0(ii1-1,1) - bfrag(2,nbfrag)=i1 - bfrag(3,nbfrag)=jj1 - bfrag(4,nbfrag)=max0(j1-1,1) - - nbeta=nbeta+1 - iii1=max0(ii1-1,1) - do ij=iii1,i1 - isec(ij,1)=isec(ij,1)+1 - isec(ij,1+isec(ij,1))=nbeta - enddo - jjj1=max0(j1-1,1) - do ij=jjj1,jj1 - isec(ij,1)=isec(ij,1)+1 - isec(ij,1+isec(ij,1))=nbeta - enddo - - - if (lprint) then - nstrand=nstrand+1 - if (nstrand.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-2,"..",i1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",ii1-2,"..",i1-1,"'" - endif - nstrand=nstrand+1 - if (nstrand.le.9) then - write(12,'(a18,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",j1-2,"..",jj1-1,"'" - else - write(12,'(a18,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'strand",nstrand, - & "' 'num = ",j1-2,"..",jj1-1,"'" - endif - write(12,'(a8,4i4)') - & "SetNeigh",ii1-2,i1-1,jj1-1,j1-2 - endif - endif - endif - enddo - - if (nstrand.gt.0.and.lprint) then - write(12,'(a27,$)') "DefPropRes 'sheet' 'strand1" - do i=2,nstrand - if (i.le.9) then - write(12,'(a9,i1,$)') " | strand",i - else - write(12,'(a9,i2,$)') " | strand",i - endif - enddo - write(12,'(a1)') "'" - endif - - -c finding alpha or 310 helix - - nhelix=0 - do i=1,ncont - i1=icont(1,i) - j1=icont(2,i) - if (j1.eq.i1+3.and.dcont(i).le.r310 - & .or.j1.eq.i1+4.and.dcont(i).le.ralfa ) then -cd if (j1.eq.i1+3) write (iout,*) "found 1-4 ",i1,j1,dcont(i) -cd if (j1.eq.i1+4) write (iout,*) "found 1-5 ",i1,j1,dcont(i) - ii1=i1 - jj1=j1 - if (isec(ii1,1).eq.0) then - not_done=.true. - else - not_done=.false. - endif - do while (not_done) - i1=i1+1 - j1=j1+1 - do j=1,ncont - if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10 - enddo - not_done=.false. - 10 continue -cd write (iout,*) i1,j1,not_done - enddo - j1=j1-1 - if (j1-ii1.gt.4) then - nhelix=nhelix+1 -cd write (iout,*)'helix',nhelix,ii1,j1 - - nhfrag=nhfrag+1 - hfrag(1,nhfrag)=ii1 - hfrag(2,nhfrag)=max0(j1-1,1) - - do ij=ii1,j1 - isec(ij,1)=-1 - enddo - if (lprint) then - write (iout,'(a6,i3,2i4)') "Helix",nhelix,ii1-1,j1-2 - if (nhelix.le.9) then - write(12,'(a17,i1,a9,i3,a2,i3,a1)') - & "DefPropRes 'helix",nhelix, - & "' 'num = ",ii1-1,"..",j1-2,"'" - else - write(12,'(a17,i2,a9,i3,a2,i3,a1)') - & "DefPropRes 'helix",nhelix, - & "' 'num = ",ii1-1,"..",j1-2,"'" - endif - endif - endif - endif - enddo - - if (nhelix.gt.0.and.lprint) then - write(12,'(a26,$)') "DefPropRes 'helix' 'helix1" - do i=2,nhelix - if (nhelix.le.9) then - write(12,'(a8,i1,$)') " | helix",i - else - write(12,'(a8,i2,$)') " | helix",i - endif - enddo - write(12,'(a1)') "'" - endif - - if (lprint) then - write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'" - write(12,'(a20)') "XMacStand ribbon.mac" - endif - - - return - end -c---------------------------------------------------------------------------- - - subroutine write_pdb(npdb,titelloc,ee) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - character*50 titelloc1 - character*(*) titelloc - character*3 zahl - character*5 liczba5 - double precision ee - integer npdb,ilen - external ilen - - titelloc1=titelloc - lenpre=ilen(prefix) - if (npdb.lt.1000) then - call numstr(npdb,zahl) - open(ipdb,file=prefix(:lenpre)//'@@'//zahl//'.pdb') - else - if (npdb.lt.10000) then - write(liczba5,'(i1,i4)') 0,npdb - else - write(liczba5,'(i5)') npdb - endif - open(ipdb,file=prefix(:lenpre)//'@@'//liczba5//'.pdb') - endif - call pdbout(ee,titelloc1,ipdb) - close(ipdb) - return - end - -c-------------------------------------------------------- - subroutine softreg - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.GEO' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.VAR' - include 'COMMON.CONTROL' - include 'COMMON.SBRIDGE' - include 'COMMON.FFIELD' - include 'COMMON.MINIM' - include 'COMMON.INTERACT' -c - include 'COMMON.DISTFIT' - integer iff(maxres) - double precision time0,time1 - double precision energy(0:n_ene),ee - double precision var(maxvar) - integer ieval -c - logical debug,ltest,fail - character*50 linia -c - linia='test' - debug=.true. - in_pdb=0 - - - -c------------------------ -c -c freeze sec.elements -c - do i=1,nres - mask_phi(i)=1 - mask_theta(i)=1 - mask_side(i)=1 - iff(i)=0 - enddo - - do j=1,nbfrag - do i=bfrag(1,j),bfrag(2,j) - mask_phi(i)=0 - mask_theta(i)=0 - iff(i)=1 - enddo - if (bfrag(3,j).le.bfrag(4,j)) then - do i=bfrag(3,j),bfrag(4,j) - mask_phi(i)=0 - mask_theta(i)=0 - iff(i)=1 - enddo - else - do i=bfrag(4,j),bfrag(3,j) - mask_phi(i)=0 - mask_theta(i)=0 - iff(i)=1 - enddo - endif - enddo - do j=1,nhfrag - do i=hfrag(1,j),hfrag(2,j) - mask_phi(i)=0 - mask_theta(i)=0 - iff(i)=1 - enddo - enddo - mask_r=.true. - - - - nhpb0=nhpb -c -c store dist. constrains -c - do i=1,nres-3 - do j=i+3,nres - if ( iff(i).eq.1.and.iff(j).eq.1 ) then - nhpb=nhpb+1 - ihpb(nhpb)=i - jhpb(nhpb)=j - forcon(nhpb)=0.1 - dhpb(nhpb)=DIST(i,j) - endif - enddo - enddo - call hpb_partition - - if (debug) then - call chainbuild - call write_pdb(100+in_pdb,'input reg. structure',0d0) - endif - - - ipot0=ipot - maxmin0=maxmin - maxfun0=maxfun - wstrain0=wstrain - wang0=wang -c -c run soft pot. optimization -c - ipot=6 - wang=3.0 - maxmin=2000 - maxfun=4000 - call geom_to_var(nvar,var) -#ifdef MPI - time0=MPI_WTIME() -#else - time0=tcpu() -#endif - call minimize(etot,var,iretcode,nfun) - - write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, - & nfun/(time1-time0),' SOFT eval/s' - if (debug) then - call var_to_geom(nvar,var) - call chainbuild - call write_pdb(300+in_pdb,'soft structure',etot) - endif -c -c run full UNRES optimization with constrains and frozen 2D -c the same variables as soft pot. optimizatio -c - ipot=ipot0 - wang=wang0 - maxmin=maxmin0 - maxfun=maxfun0 -#ifdef MPI - time0=MPI_WTIME() -#else - time0=tcpu() -#endif - call minimize(etot,var,iretcode,nfun) - write(iout,*)'SUMSL MASK DIST return code is',iretcode, - & ' eval ',nfun - ieval=nfun -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - write (iout,'(a,f6.2,f8.2,a)') - & ' Time for mask dist min.',time1-time0, - & nfun/(time1-time0),' eval/s' - if (debug) then - call var_to_geom(nvar,var) - call chainbuild - call write_pdb(400+in_pdb,'mask & dist',etot) - endif -c -c switch off constrains and -c run full UNRES optimization with frozen 2D -c - -c -c reset constrains -c - nhpb_c=nhpb - nhpb=nhpb0 - link_start=1 - link_end=nhpb - wstrain=wstrain0 - -#ifdef MPI - time0=MPI_WTIME() -#else - time0=tcpu() -#endif - call minimize(etot,var,iretcode,nfun) - write(iout,*)'SUMSL MASK return code is',iretcode,' eval ',nfun - ieval=ieval+nfun -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - write (iout,'(a,f6.2,f8.2,a)')' Time for mask min.',time1-time0, - & nfun/(time1-time0),' eval/s' - - - if (debug) then - call var_to_geom(nvar,var) - call chainbuild - call write_pdb(500+in_pdb,'mask 2d frozen',etot) - endif - - mask_r=.false. - - -c -c run full UNRES optimization with constrains and NO frozen 2D -c - - nhpb=nhpb_c - link_start=1 - link_end=nhpb - maxfun=maxfun0/5 - - do ico=1,5 - - wstrain=wstrain0/ico -#ifdef MPI - time0=MPI_WTIME() -#else - time0=tcpu() -#endif - call minimize(etot,var,iretcode,nfun) - write(iout,'(a10,f6.3,a14,i3,a6,i5)') - & ' SUMSL DIST',wstrain,' return code is',iretcode, - & ' eval ',nfun - ieval=nfun -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - write (iout,'(a,f6.2,f8.2,a)') - & ' Time for dist min.',time1-time0, - & nfun/(time1-time0),' eval/s' - if (debug) then - call var_to_geom(nvar,var) - call chainbuild - call write_pdb(600+in_pdb+ico,'dist cons',etot) - endif - - enddo -c - nhpb=nhpb0 - link_start=1 - link_end=nhpb - wstrain=wstrain0 - maxfun=maxfun0 - - -c - if (minim) then -#ifdef MPI - time0=MPI_WTIME() -#else - time0=tcpu() -#endif - call minimize(etot,var,iretcode,nfun) - write(iout,*)'------------------------------------------------' - write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun, - & '+ DIST eval',ieval -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0, - & nfun/(time1-time0),' eval/s' - - - call var_to_geom(nvar,var) - call chainbuild - call write_pdb(999,'full min',etot) - endif - - return - end - - diff --git a/source/unres/src_MD-restraints-PM/thread.F b/source/unres/src_MD-restraints-PM/thread.F deleted file mode 100644 index 9f169a0..0000000 --- a/source/unres/src_MD-restraints-PM/thread.F +++ /dev/null @@ -1,549 +0,0 @@ - subroutine thread_seq -C Thread the sequence through a database of known structures - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.DBASE' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.THREAD' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.CONTACTS' - include 'COMMON.MCM' - include 'COMMON.NAMES' -#ifdef MPI - include 'COMMON.INFO' - integer ThreadId,ThreadType,Kwita -#endif - double precision varia(maxvar) - double precision przes(3),obr(3,3) - double precision time_for_thread - logical found_pattern,non_conv - character*32 head_pdb - double precision energia(0:n_ene) - n_ene_comp=nprint_ene -C -C Body -C -#ifdef MPI - if (me.eq.king) then - do i=1,nctasks - nsave_part(i)=0 - enddo - endif - nacc_tot=0 -#endif - Kwita=0 - close(igeom) - close(ipdb) - close(istat) - do i=1,maxthread - do j=1,14 - ener0(j,i)=0.0D0 - ener(j,i)=0.0D0 - enddo - enddo - nres0=nct-nnt+1 - ave_time_for_thread=0.0D0 - max_time_for_thread=0.0D0 -cd print *,'nthread=',nthread,' nseq=',nseq,' nres0=',nres0 - nthread=nexcl+nthread - do ithread=1,nthread - found_pattern=.false. - itrial=0 - do while (.not.found_pattern) - itrial=itrial+1 - if (itrial.gt.1000) then - write (iout,'(/a/)') 'Too many attempts to find pattern.' - nthread=ithread-1 -#ifdef MPI - call recv_stop_sig(Kwita) - call send_stop_sig(-3) -#endif - goto 777 - endif -C Find long enough chain in the database - ii=iran_num(1,nseq) - nres_t=nres_base(1,ii) -C Select the starting position to thread. - print *,'nseq',nseq,' ii=',ii,' nres_t=', - & nres_t,' nres0=',nres0 - if (nres_t.ge.nres0) then - ist=iran_num(0,nres_t-nres0) -#ifdef MPI - if (Kwita.eq.0) call recv_stop_sig(Kwita) - if (Kwita.lt.0) then - write (iout,*) 'Stop signal received. Terminating.' - write (*,*) 'Stop signal received. Terminating.' - nthread=ithread-1 - write (*,*) 'ithread=',ithread,' nthread=',nthread - goto 777 - endif - call pattern_receive -#endif - do i=1,nexcl - if (iexam(1,i).eq.ii .and. iexam(2,i).eq.ist) goto 10 - enddo - found_pattern=.true. - endif -C If this point is reached, the pattern has not yet been examined. - 10 continue -c print *,'found_pattern:',found_pattern - enddo - nexcl=nexcl+1 - iexam(1,nexcl)=ii - iexam(2,nexcl)=ist -#ifdef MPI - if (Kwita.eq.0) call recv_stop_sig(Kwita) - if (Kwita.lt.0) then - write (iout,*) 'Stop signal received. Terminating.' - nthread=ithread-1 - write (*,*) 'ithread=',ithread,' nthread=',nthread - goto 777 - endif - call pattern_send -#endif - ipatt(1,ithread)=ii - ipatt(2,ithread)=ist -#ifdef MPI - write (iout,'(/80(1h*)/a,i4,a,i5,2a,i3,a,i3,a,i3/)') - & 'Processor:',me,' Attempt:',ithread, - & ' pattern: ',str_nam(ii),nres_base(2,ii),':',nres_base(3,ii), - & ' start at res.',ist+1 - write (*,'(a,i4,a,i5,2a,i3,a,i3,a,i3)') 'Processor:',me, - & ' Attempt:',ithread, - & ' pattern: ',str_nam(ii),nres_base(2,ii),':',nres_base(3,ii), - & ' start at res.',ist+1 -#else - write (iout,'(/80(1h*)/a,i5,2a,i3,a,i3,a,i3/)') - & 'Attempt:',ithread, - & ' pattern: ',str_nam(ii),nres_base(2,ii),':',nres_base(3,ii), - & ' start at res.',ist+1 - write (*,'(a,i5,2a,i3,a,i3,a,i3)') - & 'Attempt:',ithread, - & ' pattern: ',str_nam(ii),nres_base(2,ii),':',nres_base(3,ii), - & ' start at res.',ist+1 -#endif - ipattern=ii -C Copy coordinates from the database. - ist=ist-(nnt-1) - do i=nnt,nct - do j=1,3 - c(j,i)=cart_base(j,i+ist,ii) -c cref(j,i)=c(j,i) - enddo -cd write (iout,'(a,i4,3f10.5)') restyp(itype(i)),i,(c(j,i),j=1,3) - enddo -cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr, -cd non_conv) -cd write (iout,'(a,f10.5)') -cd & 'Initial RMS deviation from reference structure:',rms - if (itype(nres).eq.21) then - do j=1,3 - dcj=c(j,nres-2)-c(j,nres-3) - c(j,nres)=c(j,nres-1)+dcj - c(j,2*nres)=c(j,nres) - enddo - endif - if (itype(1).eq.21) then - do j=1,3 - dcj=c(j,4)-c(j,3) - c(j,1)=c(j,2)-dcj - c(j,nres+1)=c(j,1) - enddo - endif - call int_from_cart(.false.,.false.) -cd print *,'Exit INT_FROM_CART.' -cd print *,'nhpb=',nhpb - do i=nss+1,nhpb - ii=ihpb(i) - jj=jhpb(i) - dhpb(i)=dist(ii,jj) -c write (iout,'(2i5,2f10.5)') ihpb(i),jhpb(i),dhpb(i),forcon(i) - enddo -c stop 'End generate' -C Generate SC conformations. - call sc_conf -c call intout -#ifdef MPI -cd print *,'Processor:',me,': exit GEN_SIDE.' -#else -cd print *,'Exit GEN_SIDE.' -#endif -C Calculate initial energy. - call chainbuild - call etotal(energia(0)) - etot=energia(0) - do i=1,n_ene_comp - ener0(i,ithread)=energia(i) - enddo - ener0(n_ene_comp+1,ithread)=energia(0) - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - ener0(n_ene_comp+3,ithread)=contact_fract(ncont,ncont_ref, - & icont,icont_ref) - ener0(n_ene_comp+2,ithread)=rms - ener0(n_ene_comp+4,ithread)=frac - ener0(n_ene_comp+5,ithread)=frac_nn - endif - ener0(n_ene_comp+3,ithread)=0.0d0 -C Minimize energy. -#ifdef MPI - print*,'Processor:',me,' ithread=',ithread,' Start REGULARIZE.' -#else - print*,'ithread=',ithread,' Start REGULARIZE.' -#endif - curr_tim=tcpu() - call regularize(nct-nnt+1,etot,rms, - & cart_base(1,ist+nnt,ipattern),iretcode) - curr_tim1=tcpu() - time_for_thread=curr_tim1-curr_tim - ave_time_for_thread= - & ((ithread-1)*ave_time_for_thread+time_for_thread)/ithread - if (time_for_thread.gt.max_time_for_thread) - & max_time_for_thread=time_for_thread -#ifdef MPI - print *,'Processor',me,': Exit REGULARIZE.' - if (WhatsUp.eq.2) then - write (iout,*) - & 'Sufficient number of confs. collected. Terminating.' - nthread=ithread-1 - goto 777 - else if (WhatsUp.eq.-1) then - nthread=ithread-1 - write (iout,*) 'Time up in REGULARIZE. Call SEND_STOP_SIG.' - if (Kwita.eq.0) call recv_stop_sig(Kwita) - call send_stop_sig(-2) - goto 777 - else if (WhatsUp.eq.-2) then - nthread=ithread-1 - write (iout,*) 'Timeup signal received. Terminating.' - goto 777 - else if (WhatsUp.eq.-3) then - nthread=ithread-1 - write (iout,*) 'Error stop signal received. Terminating.' - goto 777 - endif -#else - print *,'Exit REGULARIZE.' - if (iretcode.eq.11) then - write (iout,'(/a/)') - &'******* Allocated time exceeded in SUMSL. The program will stop.' - nthread=ithread-1 - goto 777 - endif -#endif - head_pdb=titel(:24)//':'//str_nam(ipattern) - if (outpdb) call pdbout(etot,head_pdb,ipdb) - if (outmol2) call mol2out(etot,head_pdb) -c call intout - call briefout(ithread,etot) - link_end0=link_end - link_end=min0(link_end,nss) - write (iout,*) 'link_end=',link_end,' link_end0=',link_end0, - & ' nss=',nss - call etotal(energia(0)) -c call enerprint(energia(0)) - link_end=link_end0 -cd call chainbuild -cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,non_conv) -cd write (iout,'(a,f10.5)') -cd & 'RMS deviation from reference structure:',dsqrt(rms) - do i=1,n_ene_comp - ener(i,ithread)=energia(i) - enddo - ener(n_ene_comp+1,ithread)=energia(0) - ener(n_ene_comp+3,ithread)=rms - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - ener(n_ene_comp+2,ithread)=rms - ener(n_ene_comp+4,ithread)=frac - ener(n_ene_comp+5,ithread)=frac_nn - endif - call write_stat_thread(ithread,ipattern,ist) -c write (istat,'(i4,2x,a8,i4,11(1pe14.5),2(0pf8.3),f8.5)') -c & ithread,str_nam(ipattern),ist+1,(ener(k,ithread),k=1,11), -c & (ener(k,ithread),k=12,14) -#ifdef MPI - if (me.eq.king) then - nacc_tot=nacc_tot+1 - call pattern_receive - call receive_MCM_info - if (nacc_tot.ge.nthread) then - write (iout,*) - & 'Sufficient number of conformations collected nacc_tot=', - & nacc_tot,'. Stopping other processors and terminating.' - write (*,*) - & 'Sufficient number of conformations collected nacc_tot=', - & nacc_tot,'. Stopping other processors and terminating.' - call recv_stop_sig(Kwita) - if (Kwita.eq.0) call send_stop_sig(-1) - nthread=ithread - goto 777 - endif - else - call send_MCM_info(2) - endif -#endif - if (timlim-curr_tim1-safety .lt. max_time_for_thread) then - write (iout,'(/2a)') - & '********** There would be not enough time for another thread. ', - & 'The program will stop.' - write (*,'(/2a)') - & '********** There would be not enough time for another thread. ', - & 'The program will stop.' - write (iout,'(a,1pe14.4/)') - & 'Elapsed time for last threading step: ',time_for_thread - nthread=ithread -#ifdef MPI - call recv_stop_sig(Kwita) - call send_stop_sig(-2) -#endif - goto 777 - else - curr_tim=curr_tim1 - write (iout,'(a,1pe14.4)') - & 'Elapsed time for this threading step: ',time_for_thread - endif -#ifdef MPI - if (Kwita.eq.0) call recv_stop_sig(Kwita) - if (Kwita.lt.0) then - write (iout,*) 'Stop signal received. Terminating.' - write (*,*) 'Stop signal received. Terminating.' - nthread=ithread - write (*,*) 'nthread=',nthread,' ithread=',ithread - goto 777 - endif -#endif - enddo -#ifdef MPI - call send_stop_sig(-1) -#endif - 777 continue -#ifdef MPI -C Any messages left for me? - call pattern_receive - if (Kwita.eq.0) call recv_stop_sig(Kwita) -#endif - call write_thread_summary -#ifdef MPI - if (king.eq.king) then - Kwita=1 - do while (Kwita.ne.0 .or. nacc_tot.ne.0) - Kwita=0 - nacc_tot=0 - call recv_stop_sig(Kwita) - call receive_MCM_info - enddo - do iproc=1,nprocs-1 - call receive_thread_results(iproc) - enddo - call write_thread_summary - else - call send_thread_results - endif -#endif - return - end -c-------------------------------------------------------------------------- - subroutine write_thread_summary -C Thread the sequence through a database of known structures - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.DBASE' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.THREAD' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.NAMES' - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' -#ifdef MPI - include 'COMMON.INFO' -#endif - dimension ip(maxthread) - double precision energia(0:n_ene) - write (iout,'(30x,a/)') - & ' *********** Summary threading statistics ************' - write (iout,'(a)') 'Initial energies:' - write (iout,'(a4,2x,a12,14a14,3a8)') - & 'No','seq',(ename(print_order(i)),i=1,nprint_ene),'ETOT', - & 'RMSnat','NatCONT','NNCONT','RMS' -C Energy sort patterns - do i=1,nthread - ip(i)=i - enddo - do i=1,nthread-1 - enet=ener(n_ene-1,ip(i)) - jj=i - do j=i+1,nthread - if (ener(n_ene-1,ip(j)).lt.enet) then - jj=j - enet=ener(n_ene-1,ip(j)) - endif - enddo - if (jj.ne.i) then - ipj=ip(jj) - ip(jj)=ip(i) - ip(i)=ipj - endif - enddo - do ik=1,nthread - i=ip(ik) - ii=ipatt(1,i) - ist=nres_base(2,ii)+ipatt(2,i) - do kk=1,n_ene_comp - energia(i)=ener0(kk,i) - enddo - etot=ener0(n_ene_comp+1,i) - rmsnat=ener0(n_ene_comp+2,i) - rms=ener0(n_ene_comp+3,i) - frac=ener0(n_ene_comp+4,i) - frac_nn=ener0(n_ene_comp+5,i) - - if (refstr) then - write (iout,'(i4,2x,a8,i4,14(1pe14.5),0pf8.3,f8.5,f8.5,f8.3)') - & i,str_nam(ii),ist+1, - & (energia(print_order(kk)),kk=1,nprint_ene), - & etot,rmsnat,frac,frac_nn,rms - else - write (iout,'(i4,2x,a8,i4,14(1pe14.5),0pf8.3)') - & i,str_nam(ii),ist+1, - & (energia(print_order(kk)),kk=1,nprint_ene),etot - endif - enddo - write (iout,'(//a)') 'Final energies:' - write (iout,'(a4,2x,a12,17a14,3a8)') - & 'No','seq',(ename(print_order(kk)),kk=1,nprint_ene),'ETOT', - & 'RMSnat','NatCONT','NNCONT','RMS' - do ik=1,nthread - i=ip(ik) - ii=ipatt(1,i) - ist=nres_base(2,ii)+ipatt(2,i) - do kk=1,n_ene_comp - energia(kk)=ener(kk,ik) - enddo - etot=ener(n_ene_comp+1,i) - rmsnat=ener(n_ene_comp+2,i) - rms=ener(n_ene_comp+3,i) - frac=ener(n_ene_comp+4,i) - frac_nn=ener(n_ene_comp+5,i) - write (iout,'(i4,2x,a8,i4,14(1pe14.5),0pf8.3,f8.5,f8.5,f8.3)') - & i,str_nam(ii),ist+1, - & (energia(print_order(kk)),kk=1,nprint_ene), - & etot,rmsnat,frac,frac_nn,rms - enddo - write (iout,'(/a/)') 'IEXAM array:' - write (iout,'(i5)') nexcl - do i=1,nexcl - write (iout,'(2i5)') iexam(1,i),iexam(2,i) - enddo - write (iout,'(/a,1pe14.4/a,1pe14.4/)') - & 'Max. time for threading step ',max_time_for_thread, - & 'Average time for threading step: ',ave_time_for_thread - return - end -c---------------------------------------------------------------------------- - subroutine sc_conf -C Sample (hopefully) optimal SC orientations given backcone conformation. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CHAIN' - include 'COMMON.DBASE' - include 'COMMON.INTERACT' - include 'COMMON.VAR' - include 'COMMON.THREAD' - include 'COMMON.FFIELD' - include 'COMMON.SBRIDGE' - include 'COMMON.HEADER' - include 'COMMON.GEO' - include 'COMMON.IOUNITS' - double precision varia(maxvar) - common /srutu/ icall - double precision energia(0:n_ene) - logical glycine,fail - maxsample=10 - link_end0=link_end - link_end=min0(link_end,nss) - do i=nnt,nct - if (itype(i).ne.10) then -cd print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1) - call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail) - endif - enddo - call chainbuild - call etotal(energia(0)) - do isample=1,maxsample -C Choose a non-glycine side chain. - glycine=.true. - do while(glycine) - ind_sc=iran_num(nnt,nct) - glycine=(itype(ind_sc).eq.10) - enddo - alph0=alph(ind_sc) - omeg0=omeg(ind_sc) - call gen_side(itype(ind_sc),theta(ind_sc+1),alph(ind_sc), - & omeg(ind_sc),fail) - call chainbuild - call etotal(energia(0)) -cd write (iout,'(a,i5,a,i4,2(a,f8.3),2(a,1pe14.5))') -cd & 'Step:',isample,' SC',ind_sc,' alpha',alph(ind_sc)*rad2deg, -cd & ' omega',omeg(ind_sc)*rad2deg,' old energy',e0,' new energy',e1 - e1=0.0d0 - if (e0.le.e1) then - alph(ind_sc)=alph0 - omeg(ind_sc)=omeg0 - else - e0=e1 - endif - enddo - link_end=link_end0 - return - end -c--------------------------------------------------------------------------- - subroutine write_stat_thread(ithread,ipattern,ist) - implicit real*8 (a-h,o-z) - include "DIMENSIONS" - include "COMMON.CONTROL" - include "COMMON.IOUNITS" - include "COMMON.THREAD" - include "COMMON.FFIELD" - include "COMMON.DBASE" - include "COMMON.NAMES" - double precision energia(0:n_ene) - -#if defined(AIX) || defined(PGI) - open(istat,file=statname,position='append') -#else - open(istat,file=statname,access='append') -#endif - do i=1,n_ene_comp - energia(i)=ener(i,ithread) - enddo - etot=ener(n_ene_comp+1,ithread) - rmsnat=ener(n_ene_comp+2,ithread) - rms=ener(n_ene_comp+3,ithread) - frac=ener(n_ene_comp+4,ithread) - frac_nn=ener(n_ene_comp+5,ithread) - write (istat,'(i4,2x,a8,i4,14(1pe14.5),0pf8.3,f8.5,f8.5,f8.3)') - & ithread,str_nam(ipattern),ist+1, - & (energia(print_order(i)),i=1,nprint_ene), - & etot,rmsnat,frac,frac_nn,rms - close (istat) - return - end diff --git a/source/unres/src_MD-restraints-PM/timing.F b/source/unres/src_MD-restraints-PM/timing.F deleted file mode 100644 index fb65430..0000000 --- a/source/unres/src_MD-restraints-PM/timing.F +++ /dev/null @@ -1,344 +0,0 @@ -C $Date: 1994/10/05 16:41:52 $ -C $Revision: 2.2 $ -C -C -C - subroutine set_timers -c - implicit none - double precision tcpu - include 'COMMON.TIME1' -#ifdef MP - include 'mpif.h' -#endif -C Diminish the assigned time limit a little so that there is some time to -C end a batch job -c timlim=batime-150.0 -C Calculate the initial time, if it is not zero (e.g. for the SUN). - stime=tcpu() -#ifdef MPI - walltime=MPI_WTIME() - time_reduce=0.0d0 - time_allreduce=0.0d0 - time_bcast=0.0d0 - time_gather=0.0d0 - time_sendrecv=0.0d0 - time_scatter=0.0d0 - time_scatter_fmat=0.0d0 - time_scatter_ginv=0.0d0 - time_scatter_fmatmult=0.0d0 - time_scatter_ginvmult=0.0d0 - time_barrier_e=0.0d0 - time_barrier_g=0.0d0 - time_enecalc=0.0d0 - time_sumene=0.0d0 - time_lagrangian=0.0d0 - time_sumgradient=0.0d0 - time_intcartderiv=0.0d0 - time_inttocart=0.0d0 - time_ginvmult=0.0d0 - time_fricmatmult=0.0d0 - time_cartgrad=0.0d0 - time_bcastc=0.0d0 - time_bcast7=0.0d0 - time_bcastw=0.0d0 - time_intfcart=0.0d0 - time_vec=0.0d0 - time_mat=0.0d0 - time_fric=0.0d0 - time_stoch=0.0d0 - time_fricmatmult=0.0d0 - time_fsample=0.0d0 -#endif -cd print *,' in SET_TIMERS stime=',stime - return - end -C------------------------------------------------------------------------------ - logical function stopx(nf) -C This function returns .true. if one of the following reasons to exit SUMSL -C occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block: -C -C... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false. -C... 1 - Time up in current node; -C... 2 - STOP signal was received from another node because the -C... node's task was accomplished (parallel only); -C... -1 - STOP signal was received from another node because of error; -C... -2 - STOP signal was received from another node, because -C... the node's time was up. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - integer nf - logical ovrtim -#ifdef MP - include 'mpif.h' - include 'COMMON.INFO' -#endif - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - integer Kwita - -cd print *,'Processor',MyID,' NF=',nf -#ifndef MPI - if (ovrtim()) then -C Finish if time is up. - stopx = .true. - WhatsUp=1 -#ifdef MPL - else if (mod(nf,100).eq.0) then -C Other processors might have finished. Check this every 100th function -C evaluation. -C Master checks if any other processor has sent accepted conformation(s) to it. - if (MyID.ne.MasterID) call receive_mcm_info - if (MyID.eq.MasterID) call receive_conf -cd print *,'Processor ',MyID,' is checking STOP: nf=',nf - call recv_stop_sig(Kwita) - if (Kwita.eq.-1) then - write (iout,'(a,i4,a,i5)') 'Processor', - & MyID,' has received STOP signal in STOPX; NF=',nf - write (*,'(a,i4,a,i5)') 'Processor', - & MyID,' has received STOP signal in STOPX; NF=',nf - stopx=.true. - WhatsUp=2 - elseif (Kwita.eq.-2) then - write (iout,*) - & 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.' - write (*,*) - & 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.' - WhatsUp=-2 - stopx=.true. - else if (Kwita.eq.-3) then - write (iout,*) - & 'Processor',MyID,' received ERROR-STOP signal in SUMSL.' - write (*,*) - & 'Processor',MyID,' received ERROR-STOP signal in SUMSL.' - WhatsUp=-1 - stopx=.true. - else - stopx=.false. - WhatsUp=0 - endif -#endif - else - stopx = .false. - WhatsUp=0 - endif -#else - stopx=.false. -#endif - -#ifdef OSF -c Check for FOUND_NAN flag - if (FOUND_NAN) then - write(iout,*)" *** stopx : Found a NaN" - stopx=.true. - endif -#endif - - return - end -C-------------------------------------------------------------------------- - logical function ovrtim() - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - real*8 tcpu -#ifdef MPI - include "mpif.h" - curtim = MPI_Wtime()-walltime -#else - curtim= tcpu() -#endif -C curtim is the current time in seconds. -c write (iout,*) "curtim",curtim," timlim",timlim," safety",safety - if (curtim .ge. timlim - safety) then - if (me.eq.king .or. .not. out1file) - & write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)') - & "***************** Elapsed time (",curtim, - & " s) is within the safety limit (",safety, - & " s) of the allocated time (",timlim," s). Terminating." - ovrtim=.true. - else - ovrtim=.false. - endif - return - end -************************************************************************** - double precision function tcpu() - include 'COMMON.TIME1' -#ifdef ES9000 -**************************** -C Next definition for EAGLE (ibm-es9000) - real*8 micseconds - integer rcode - tcpu=cputime(micseconds,rcode) - tcpu=(micseconds/1.0E6) - stime -**************************** -#endif -#ifdef SUN -**************************** -C Next definitions for sun - REAL*8 ECPU,ETIME,ETCPU - dimension tarray(2) - tcpu=etime(tarray) - tcpu=tarray(1) -**************************** -#endif -#ifdef KSR -**************************** -C Next definitions for ksr -C this function uses the ksr timer ALL_SECONDS from the PMON library to -C return the elapsed time in seconds - tcpu= all_seconds() - stime -**************************** -#endif -#ifdef SGI -**************************** -C Next definitions for sgi - real timar(2), etime - seconds = etime(timar) -Cd print *,'seconds=',seconds,' stime=',stime -C usrsec = timar(1) -C syssec = timar(2) - tcpu=seconds - stime -**************************** -#endif - -#ifdef LINUX -**************************** -C Next definitions for sgi - real timar(2), etime - seconds = etime(timar) -Cd print *,'seconds=',seconds,' stime=',stime -C usrsec = timar(1) -C syssec = timar(2) - tcpu=seconds - stime -**************************** -#endif - - -#ifdef CRAY -**************************** -C Next definitions for Cray -C call date(curdat) -C curdat=curdat(1:9) -C call clock(curtim) -C curtim=curtim(1:8) - cpusec = second() - tcpu=cpusec - stime -**************************** -#endif -#ifdef AIX -**************************** -C Next definitions for RS6000 - integer*4 i1,mclock - i1 = mclock() - tcpu = (i1+0.0D0)/100.0D0 -#endif -#ifdef WINPGI -**************************** -c next definitions for windows NT Digital fortran - real time_real - call cpu_time(time_real) - tcpu = time_real -#endif -#ifdef WINIFL -**************************** -c next definitions for windows NT Digital fortran - real time_real - call cpu_time(time_real) - tcpu = time_real -#endif - - return - end -C--------------------------------------------------------------------------- - subroutine dajczas(rntime,hrtime,mintime,sectime) - include 'COMMON.IOUNITS' - real*8 rntime,hrtime,mintime,sectime - hrtime=rntime/3600.0D0 - hrtime=aint(hrtime) - mintime=aint((rntime-3600.0D0*hrtime)/60.0D0) - sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0) - if (sectime.eq.60.0D0) then - sectime=0.0D0 - mintime=mintime+1.0D0 - endif - ihr=hrtime - imn=mintime - isc=sectime - write (iout,328) ihr,imn,isc - 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 , - 1 ' minutes ', I2 ,' seconds *****') - return - end -C--------------------------------------------------------------------------- - subroutine print_detailed_timing - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.IOUNITS' - include 'COMMON.TIME1' - include 'COMMON.SETUP' -#ifdef MPI - time1=MPI_WTIME() - write (iout,'(80(1h=)/a/(80(1h=)))') - & "Details of FG communication time" - write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))') - & "BROADCAST:",time_bcast,"REDUCE:",time_reduce, - & "GATHER:",time_gather, - & "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv, - & "BARRIER ene",time_barrier_e, - & "BARRIER grad",time_barrier_g, - & "TOTAL:", - & time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv - write (*,*) fg_rank,myrank, - & ': Total wall clock time',time1-walltime,' sec' - write (*,*) "Processor",fg_rank,myrank, - & ": BROADCAST time",time_bcast," REDUCE time", - & time_reduce," GATHER time",time_gather," SCATTER time", - & time_scatter, - & " SCATTER fmatmult",time_scatter_fmatmult, - & " SCATTER ginvmult",time_scatter_ginvmult, - & " SCATTER fmat",time_scatter_fmat, - & " SCATTER ginv",time_scatter_ginv, - & " SENDRECV",time_sendrecv, - & " BARRIER ene",time_barrier_e, - & " BARRIER GRAD",time_barrier_g, - & " BCAST7",time_bcast7," BCASTC",time_bcastc, - & " BCASTW",time_bcastw," ALLREDUCE",time_allreduce, - & " TOTAL", - & time_bcast+time_reduce+time_gather+time_scatter+ - & time_sendrecv+time_barrier+time_bcastc -#else - time1=tcpu() -#endif - write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc - write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene - write (*,*) "Processor",fg_rank,myrank," intfromcart", - & time_intfcart - write (*,*) "Processor",fg_rank,myrank," vecandderiv", - & time_vec - write (*,*) "Processor",fg_rank,myrank," setmatrices", - & time_mat - write (*,*) "Processor",fg_rank,myrank," ginvmult", - & time_ginvmult - write (*,*) "Processor",fg_rank,myrank," fricmatmult", - & time_fricmatmult - write (*,*) "Processor",fg_rank,myrank," inttocart", - & time_inttocart - write (*,*) "Processor",fg_rank,myrank," sumgradient", - & time_sumgradient - write (*,*) "Processor",fg_rank,myrank," intcartderiv", - & time_intcartderiv - if (fg_rank.eq.0) then - write (*,*) "Processor",fg_rank,myrank," lagrangian", - & time_lagrangian - write (*,*) "Processor",fg_rank,myrank," cartgrad", - & time_cartgrad - endif - return - end diff --git a/source/unres/src_MD-restraints-PM/unres.F b/source/unres/src_MD-restraints-PM/unres.F deleted file mode 100644 index b14c040..0000000 --- a/source/unres/src_MD-restraints-PM/unres.F +++ /dev/null @@ -1,798 +0,0 @@ -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C C -C U N R E S C -C C -C Program to carry out conformational search of proteins in an united-residue C -C approximation. C -C C -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - - -#ifdef MPI - include 'mpif.h' - include 'COMMON.SETUP' -#endif - include 'COMMON.TIME1' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.CONTACTS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.REMD' - include 'COMMON.MD' - include 'COMMON.SBRIDGE' - double precision hrtime,mintime,sectime - character*64 text_mode_calc(-2:14) /'test', - & 'SC rotamer distribution', - & 'Energy evaluation or minimization', - & 'Regularization of PDB structure', - & 'Threading of a sequence on PDB structures', - & 'Monte Carlo (with minimization) ', - & 'Energy minimization of multiple conformations', - & 'Checking energy gradient', - & 'Entropic sampling Monte Carlo (with minimization)', - & 'Energy map', - & 'CSA calculations', - & 'Not used 9', - & 'Not used 10', - & 'Soft regularization of PDB structure', - & 'Mesoscopic molecular dynamics (MD) ', - & 'Not used 13', - & 'Replica exchange molecular dynamics (REMD)'/ - external ilen - -c call memmon_print_usage() - - call init_task - if (me.eq.king) - & write(iout,*)'### LAST MODIFIED 03/28/12 23:29 by czarek' - if (me.eq.king) call cinfo -C Read force field parameters and job setup data - call readrtns - call flush(iout) -C - if (me.eq.king .or. .not. out1file) then - write (iout,'(2a/)') - & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))), - & ' calculation.' - if (minim) write (iout,'(a)') - & 'Conformations will be energy-minimized.' - write (iout,'(80(1h*)/)') - endif - call flush(iout) -C - if (modecalc.eq.-2) then - call test - stop - else if (modecalc.eq.-1) then - write(iout,*) "call check_sc_map next" - call check_bond - stop - endif -#ifdef MPI - if (fg_rank.gt.0) then -C Fine-grain slaves just do energy and gradient components. - call ergastulum ! slave workhouse in Latin - else -#endif - if (modecalc.eq.0) then - call exec_eeval_or_minim - else if (modecalc.eq.1) then - call exec_regularize - else if (modecalc.eq.2) then - call exec_thread - else if (modecalc.eq.3 .or. modecalc .eq.6) then - call exec_MC - else if (modecalc.eq.4) then - call exec_mult_eeval_or_minim - else if (modecalc.eq.5) then - call exec_checkgrad - else if (ModeCalc.eq.7) then - call exec_map - else if (ModeCalc.eq.8) then - call exec_CSA - else if (modecalc.eq.11) then - call exec_softreg - else if (modecalc.eq.12) then - call exec_MD - else if (modecalc.eq.14) then - call exec_MREMD - else - write (iout,'(a)') 'This calculation type is not supported', - & ModeCalc - endif -#ifdef MPI - endif -C Finish task. - if (fg_rank.eq.0) call finish_task -c call memmon_print_usage() -#ifdef TIMING - call print_detailed_timing -#endif - call MPI_Finalize(ierr) - stop 'Bye Bye...' -#else - call dajczas(tcpu(),hrtime,mintime,sectime) - stop '********** Program terminated normally.' -#endif - end -c-------------------------------------------------------------------------- - subroutine exec_MD - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.IOUNITS' - if (me.eq.king .or. .not. out1file) - & write (iout,*) "Calling chainbuild" - call chainbuild - call MD - return - end -c--------------------------------------------------------------------------- - subroutine exec_MREMD - include 'DIMENSIONS' -#ifdef MPI - include "mpif.h" - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.IOUNITS' - include 'COMMON.REMD' - if (me.eq.king .or. .not. out1file) - & write (iout,*) "Calling chainbuild" - call chainbuild - if (me.eq.king .or. .not. out1file) - & write (iout,*) "Calling REMD" - if (remd_mlist) then - call MREMD - else - do i=1,nrep - remd_m(i)=1 - enddo - call MREMD - endif -#else - write (iout,*) "MREMD works on parallel machines only" -#endif - return - end -c--------------------------------------------------------------------------- - subroutine exec_eeval_or_minim - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.TIME1' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.CONTACTS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.REMD' - include 'COMMON.MD' - include 'COMMON.SBRIDGE' - common /srutu/ icall - double precision energy(0:n_ene) - double precision energy_long(0:n_ene),energy_short(0:n_ene) - double precision varia(maxvar) - if (indpdb.eq.0) call chainbuild -#ifdef MPI - time00=MPI_Wtime() -#else - time00=tcpu() -#endif - call chainbuild_cart - if (split_ene) then - print *,"Processor",myrank," after chainbuild" - icall=1 - call etotal_long(energy_long(0)) - write (iout,*) "Printing long range energy" - call enerprint(energy_long(0)) - call etotal_short(energy_short(0)) - write (iout,*) "Printing short range energy" - call enerprint(energy_short(0)) - do i=0,n_ene - energy(i)=energy_long(i)+energy_short(i) - write (iout,*) i,energy_long(i),energy_short(i),energy(i) - enddo - write (iout,*) "Printing long+short range energy" - call enerprint(energy(0)) - endif - call etotal(energy(0)) -#ifdef MPI - time_ene=MPI_Wtime()-time00 -#else - time_ene=tcpu()-time00 -#endif - write (iout,*) "Time for energy evaluation",time_ene - print *,"after etotal" - etota = energy(0) - etot =etota - call enerprint(energy(0)) - call hairpin(.true.,nharp,iharp) - call secondary2(.true.) - if (minim) then -crc overlap test - if (overlapsc) then - print *, 'Calling OVERLAP_SC' - call overlap_sc(fail) - endif - - if (searchsc) then - call sc_move(2,nres-1,10,1d10,nft_sc,etot) - print *,'SC_move',nft_sc,etot - write(iout,*) 'SC_move',nft_sc,etot - endif - - if (dccart) then - print *, 'Calling MINIM_DC' -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - call minim_dc(etot,iretcode,nfun) - else - if (indpdb.ne.0) then - call bond_regular - call chainbuild - endif - call geom_to_var(nvar,varia) - print *,'Calling MINIMIZE.' -#ifdef MPI - time1=MPI_WTIME() -#else - time1=tcpu() -#endif - call minimize(etot,varia,iretcode,nfun) - endif - print *,'SUMSL return code is',iretcode,' eval ',nfun -#ifdef MPI - evals=nfun/(MPI_WTIME()-time1) -#else - evals=nfun/(tcpu()-time1) -#endif - print *,'# eval/s',evals - print *,'refstr=',refstr - call hairpin(.true.,nharp,iharp) - call secondary2(.true.) - call etotal(energy(0)) - etot = energy(0) - call enerprint(energy(0)) - - call intout - call briefout(0,etot) - if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (iout,'(a,i3)') 'SUMSL return code:',iretcode - write (iout,'(a,i20)') '# of energy evaluations:',nfun+1 - write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals - else - print *,'refstr=',refstr - if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - call briefout(0,etot) - endif - if (outpdb) call pdbout(etot,titel(:32),ipdb) - if (outmol2) call mol2out(etot,titel(:32)) - return - end -c--------------------------------------------------------------------------- - subroutine exec_regularize - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.TIME1' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.CONTACTS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.REMD' - include 'COMMON.MD' - include 'COMMON.SBRIDGE' - double precision energy(0:n_ene) - - call gen_dist_constr - call sc_conf - call intout - call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode) - call etotal(energy(0)) - energy(0)=energy(0)-energy(14) - etot=energy(0) - call enerprint(energy(0)) - call intout - call briefout(0,etot) - if (outpdb) call pdbout(etot,titel(:32),ipdb) - if (outmol2) call mol2out(etot,titel(:32)) - if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (iout,'(a,i3)') 'SUMSL return code:',iretcode - return - end -c--------------------------------------------------------------------------- - subroutine exec_thread - include 'DIMENSIONS' -#ifdef MP - include "mpif.h" -#endif - include "COMMON.SETUP" - call thread_seq - return - end -c--------------------------------------------------------------------------- - subroutine exec_MC - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - character*10 nodeinfo - double precision varia(maxvar) -#ifdef MPI - include "mpif.h" -#endif - include "COMMON.SETUP" - include 'COMMON.CONTROL' - call mcm_setup - if (minim) then -#ifdef MPI - if (modecalc.eq.3) then - call do_mcm(ipar) - else - call entmcm - endif -#else - if (modecalc.eq.3) then - call do_mcm(ipar) - else - call entmcm - endif -#endif - else - call monte_carlo - endif - return - end -c--------------------------------------------------------------------------- - subroutine exec_mult_eeval_or_minim - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' - dimension muster(mpi_status_size) -#endif - include 'COMMON.SETUP' - include 'COMMON.TIME1' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.CONTACTS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.REMD' - include 'COMMON.MD' - include 'COMMON.SBRIDGE' - double precision varia(maxvar) - dimension ind(6) - double precision energy(0:n_ene) - logical eof - eof=.false. -#ifdef MPI - if(me.ne.king) then - call minim_mcmf - return - endif - - close (intin) - open(intin,file=intinname,status='old') - write (istat,'(a5,30a12)')"# ", - & (wname(print_order(i)),i=1,nprint_ene) - if (refstr) then - write (istat,'(a5,30a12)')"# ", - & (ename(print_order(i)),i=1,nprint_ene), - & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order" - else - write (istat,'(a5,30a12)')"# ", - & (ename(print_order(i)),i=1,nprint_ene),"ETOT total" - endif - - if (.not.minim) then - do while (.not. eof) - if (read_cart) then - read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene - call read_x(intin,*11) -#ifdef MPI -c Broadcast the order to compute internal coordinates to the slaves. - if (nfgtasks.gt.1) - & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif - call int_from_cart1(.false.) - else - read (intin,'(i5)',end=1100,err=1100) iconf - call read_angles(intin,*11) - call geom_to_var(nvar,varia) - call chainbuild - endif - write (iout,'(a,i7)') 'Conformation #',iconf - call etotal(energy(0)) - call briefout(iconf,energy(0)) - call enerprint(energy(0)) - etot=energy(0) - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,30(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot, - & rms,frac,frac_nn,co -cjlee end - else - write (istat,'(i5,30(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot - endif - enddo -1100 continue - goto 1101 - endif - - mm=0 - imm=0 - nft=0 - ene0=0.0d0 - n=0 - iconf=0 -c do n=1,nzsc - do while (.not. eof) - mm=mm+1 - if (mm.lt.nodes) then - if (read_cart) then - read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene - call read_x(intin,*11) -#ifdef MPI -c Broadcast the order to compute internal coordinates to the slaves. - if (nfgtasks.gt.1) - & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif - call int_from_cart1(.false.) - else - read (intin,'(i5)',end=11,err=11) iconf - call read_angles(intin,*11) - call geom_to_var(nvar,varia) - call chainbuild - endif - - n=n+1 - write (iout,*) 'Conformation #',iconf,' read' - imm=imm+1 - ind(1)=1 - ind(2)=n - ind(3)=0 - ind(4)=0 - ind(5)=0 - ind(6)=0 - ene0=0.0d0 - call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM, - * ierr) - call mpi_send(varia,nvar,mpi_double_precision,mm, - * idreal,CG_COMM,ierr) - call mpi_send(ene0,1,mpi_double_precision,mm, - * idreal,CG_COMM,ierr) -c print *,'task ',n,' sent to worker ',mm,nvar - else - call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint, - * CG_COMM,muster,ierr) - man=muster(mpi_source) -c print *,'receiving result from worker ',man,' (',iii1,iii,')' - call mpi_recv(varia,nvar,mpi_double_precision, - * man,idreal,CG_COMM,muster,ierr) - call mpi_recv(ene,1, - * mpi_double_precision,man,idreal, - * CG_COMM,muster,ierr) - call mpi_recv(ene0,1, - * mpi_double_precision,man,idreal, - * CG_COMM,muster,ierr) -c print *,'result received from worker ',man,' sending now' - - call var_to_geom(nvar,varia) - call chainbuild - call etotal(energy(0)) - iconf=ind(2) - write (iout,*) - write (iout,*) - write (iout,*) 'Conformation #',iconf," sumsl return code ", - & ind(5) - - etot=energy(0) - call enerprint(energy(0)) - call briefout(it,etot) -c if (minim) call briefout(it,etot) - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,30(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot, - & rms,frac,frac_nn,co - else - write (istat,'(i5,30(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot - endif - - imm=imm-1 - if (read_cart) then - read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene - call read_x(intin,*11) -#ifdef MPI -c Broadcast the order to compute internal coordinates to the slaves. - if (nfgtasks.gt.1) - & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif - call int_from_cart1(.false.) - else - read (intin,'(i5)',end=11,err=11) iconf - call read_angles(intin,*11) - call geom_to_var(nvar,varia) - call chainbuild - endif - n=n+1 - write (iout,*) 'Conformation #',iconf,' read' - imm=imm+1 - ind(1)=1 - ind(2)=n - ind(3)=0 - ind(4)=0 - ind(5)=0 - ind(6)=0 - call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM, - * ierr) - call mpi_send(varia,nvar,mpi_double_precision,man, - * idreal,CG_COMM,ierr) - call mpi_send(ene0,1,mpi_double_precision,man, - * idreal,CG_COMM,ierr) - nf_mcmf=nf_mcmf+ind(4) - nmin=nmin+1 - endif - enddo -11 continue - do j=1,imm - call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint, - * CG_COMM,muster,ierr) - man=muster(mpi_source) - call mpi_recv(varia,nvar,mpi_double_precision, - * man,idreal,CG_COMM,muster,ierr) - call mpi_recv(ene,1, - * mpi_double_precision,man,idreal, - * CG_COMM,muster,ierr) - call mpi_recv(ene0,1, - * mpi_double_precision,man,idreal, - * CG_COMM,muster,ierr) - - call var_to_geom(nvar,varia) - call chainbuild - call etotal(energy(0)) - iconf=ind(2) - write (iout,*) - write (iout,*) - write (iout,*) 'Conformation #',iconf," sumsl return code ", - & ind(5) - - etot=energy(0) - call enerprint(energy(0)) - call briefout(it,etot) - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,30(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot, - & rms,frac,frac_nn,co - else - write (istat,'(i5,30(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot - endif - nmin=nmin+1 - enddo -1101 continue - do i=1, nodes-1 - ind(1)=0 - ind(2)=0 - ind(3)=0 - ind(4)=0 - ind(5)=0 - ind(6)=0 - call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM, - * ierr) - enddo -#else - close (intin) - open(intin,file=intinname,status='old') - write (istat,'(a5,20a12)')"# ", - & (wname(print_order(i)),i=1,nprint_ene) - write (istat,'("# ",20(1pe12.4))') - & (weights(print_order(i)),i=1,nprint_ene) - if (refstr) then - write (istat,'(a5,20a12)')"# ", - & (ename(print_order(i)),i=1,nprint_ene), - & "ETOT total","RMSD","nat.contact","nnt.contact" - else - write (istat,'(a5,14a12)')"# ", - & (ename(print_order(i)),i=1,nprint_ene),"ETOT total" - endif - do while (.not. eof) - if (read_cart) then - read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene - call read_x(intin,*11) -#ifdef MPI -c Broadcast the order to compute internal coordinates to the slaves. - if (nfgtasks.gt.1) - & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR) -#endif - call int_from_cart1(.false.) - else - read (intin,'(i5)',end=1100,err=1100) iconf - call read_angles(intin,*11) - call geom_to_var(nvar,varia) - call chainbuild - endif - write (iout,'(a,i7)') 'Conformation #',iconf - if (minim) call minimize(etot,varia,iretcode,nfun) - call etotal(energy(0)) - - etot=energy(0) - call enerprint(energy(0)) - if (minim) call briefout(it,etot) - if (refstr) then - call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - write (istat,'(i5,18(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene), - & etot,rms,frac,frac_nn,co -cjlee end - else - write (istat,'(i5,14(f12.3))') iconf, - & (energy(print_order(i)),i=1,nprint_ene),etot - endif - enddo - 11 continue - 1100 continue -#endif - return - end -c--------------------------------------------------------------------------- - subroutine exec_checkgrad - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.TIME1' - include 'COMMON.INTERACT' - include 'COMMON.NAMES' - include 'COMMON.GEO' - include 'COMMON.HEADER' - include 'COMMON.CONTROL' - include 'COMMON.CONTACTS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.IOUNITS' - include 'COMMON.FFIELD' - include 'COMMON.REMD' - include 'COMMON.MD' - include 'COMMON.SBRIDGE' - common /srutu/ icall - double precision energy(0:max_ene) -c do i=2,nres -c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0) -c if (itype(i).ne.10) -c & vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0) -c enddo - if (indpdb.eq.0) call chainbuild -c do i=0,nres -c do j=1,3 -c dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0) -c enddo -c enddo -c do i=1,nres-1 -c if (itype(i).ne.10) then -c do j=1,3 -c dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0) -c enddo -c endif -c enddo -c do j=1,3 -c dc(j,0)=ran_number(-0.2d0,0.2d0) -c enddo - usampl=.true. - totT=1.d0 - eq_time=0.0d0 - call read_fragments - read(inp,*) t_bath - call rescale_weights(t_bath) - call chainbuild_cart - call cartprint - call intout - icall=1 - call etotal(energy(0)) - etot = energy(0) - call enerprint(energy(0)) - write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back - print *,'icheckgrad=',icheckgrad - goto (10,20,30) icheckgrad - 10 call check_ecartint - return - 20 call check_cartgrad - return - 30 call check_eint - return - end -c--------------------------------------------------------------------------- - subroutine exec_map -C Energy maps - call map_read - call map - return - end -c--------------------------------------------------------------------------- - subroutine exec_CSA -#ifdef MPI - include "mpif.h" -#endif - include 'DIMENSIONS' - include 'COMMON.IOUNITS' -C Conformational Space Annealling programmed by Jooyoung Lee. -C This method works only with parallel machines! -#ifdef MPI -csa call together - write (iout,*) "CSA is not supported in this version" -#else -csa write (iout,*) "CSA works on parallel machines only" - write (iout,*) "CSA is not supported in this version" -#endif - return - end -c--------------------------------------------------------------------------- - subroutine exec_softreg - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CONTROL' - double precision energy(0:max_ene) - logical debug /.false./ - call chainbuild - call etotal(energy(0)) - call enerprint(energy(0)) - if (.not.lsecondary) then - write(iout,*) 'Calling secondary structure recognition' - call secondary2(debug) - else - write(iout,*) 'Using secondary structure supplied in pdb' - endif - - call softreg - - call etotal(energy(0)) - etot=energy(0) - call enerprint(energy(0)) - call intout - call briefout(0,etot) - call secondary2(.true.) - if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.) - return - end diff --git a/source/unres/src_MD-restraints-PM/xdrf b/source/unres/src_MD-restraints-PM/xdrf deleted file mode 120000 index 26825c5..0000000 --- a/source/unres/src_MD-restraints-PM/xdrf +++ /dev/null @@ -1 +0,0 @@ -../../lib/xdrf \ No newline at end of file diff --git a/source/unres/src_MD-restraints/MREMD.F b/source/unres/src_MD-restraints/MREMD.F index 8023039..be6af9c 100644 --- a/source/unres/src_MD-restraints/MREMD.F +++ b/source/unres/src_MD-restraints/MREMD.F @@ -1996,9 +1996,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index 576e43d..0e4045f 100644 --- a/source/unres/src_MD/MREMD.F +++ b/source/unres/src_MD/MREMD.F @@ -1828,6 +1828,7 @@ ctime call flush(iout) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) common /przechowalnia/ d_restart1 + integer i2set_(0:maxprocs) write (*,*) "Processor",me," called read1restart" if(me.eq.king)then @@ -1986,13 +1987,16 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif - if(me.eq.king) close(irest2) return end diff --git a/source/unres/src_MD_DFA/MREMD.F b/source/unres/src_MD_DFA/MREMD.F index 576e43d..0e4045f 100644 --- a/source/unres/src_MD_DFA/MREMD.F +++ b/source/unres/src_MD_DFA/MREMD.F @@ -1828,6 +1828,7 @@ ctime call flush(iout) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) common /przechowalnia/ d_restart1 + integer i2set_(0:maxprocs) write (*,*) "Processor",me," called read1restart" if(me.eq.king)then @@ -1986,13 +1987,16 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) - +c Corrected AL 8/19/2014: each processor needs whole iset array not only its +c own element +c call mpi_scatter(i2set,1,mpi_integer, +c & iset,1,mpi_integer,king, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif - if(me.eq.king) close(irest2) return end