*~
-# ifnore build dir
+# ignore build dir
build/
+# ignored dirs form adasko
+gradcheck/
+mapcheck/
+run/
+sympcheck/
+
--- /dev/null
+5 *** Parameters derived by pdb statistical analysis by Shelly Rackovsky ***
+4 4 4 4 4 4 4 4 3 1 3 3 3 2 3 2 3 3 3 5
+6 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-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-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-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-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-Asp-Gly
+ 1 -2.33674E-01 -5.31358E-01
+ 2 -4.88897E-01 -6.34765E-01
+ 3 -2.68667E-01 5.10088E-02
+ 4 -2.48344E-01 -2.04530E-01
+ 5 7.81149E-02 -9.89275E-04
+ 6 -5.25209E-02 -8.74971E-02
+6 0 *********** SCCC-Asp-Asp
+ 1 -3.67689E-03 -5.55082E-03
+ 2 -4.88763E-01 -4.13346E-01
+ 3 6.74458E-02 -8.94516E-02
+ 4 -1.48843E-01 3.05053E-02
+ 5 -2.32411E-03 6.93140E-02
+ 6 -3.65344E-02 1.18049E-01
+6 0 *********** SCCC-Asp-Ala
+ 1 -1.22253E-01 4.26719E-02
+ 2 -3.75906E-01 -4.76591E-01
+ 3 1.54140E-01 -1.50381E-01
+ 4 -2.79743E-02 3.45637E-02
+ 5 3.70630E-02 -1.80596E-02
+ 6 1.16381E-02 1.31634E-02
+6 0 *********** SCCC-Asp-Cys
+ 1 -3.85111E-01 3.52424E-01
+ 2 -4.08034E-01 -3.49952E-01
+ 3 6.35540E-03 -1.12671E-01
+ 4 -1.02048E-01 7.07537E-02
+ 5 -8.28533E-02 -6.45643E-02
+ 6 7.03106E-02 1.65406E-02
+6 0 *********** SCCC-Asp-Pro
+ 1 -1.50829E+00 -5.79772E-01
+ 2 1.03224E-01 -9.28513E-01
+ 3 -2.17808E-01 1.96654E-01
+ 4 -9.97970E-03 -1.86116E-01
+ 5 9.68333E-02 -3.40002E-04
+ 6 6.76090E-02 -1.60409E-02
+6 0 *********** SCCC-Ala-Gly
+ 1 1.08671E-01 -1.61916E-01
+ 2 -6.75374E-01 -4.41016E-01
+ 3 7.72515E-02 2.21794E-02
+ 4 -1.33440E-01 -3.52702E-02
+ 5 4.07103E-02 -8.30674E-03
+ 6 -3.38734E-02 -2.91658E-02
+6 0 *********** SCCC-Ala-Asp
+ 1 3.30143E-01 -2.37859E-01
+ 2 -5.58337E-01 -5.48182E-01
+ 3 1.59867E-01 -3.10240E-02
+ 4 -4.71581E-02 9.18808E-02
+ 5 7.58630E-03 1.36081E-02
+ 6 -5.18337E-02 1.67623E-02
+6 0 *********** SCCC-Ala-Ala
+ 1 3.01325E-02 -2.05463E-01
+ 2 -4.29621E-01 -4.94204E-01
+ 3 1.48297E-01 -2.46345E-02
+ 4 -6.66014E-02 7.33216E-02
+ 5 -4.61338E-03 9.99319E-03
+ 6 -1.72753E-02 -1.22783E-02
+6 0 *********** SCCC-Ala-Cys
+ 1 -1.89551E-01 -5.29036E-02
+ 2 -4.70536E-01 -5.46659E-01
+ 3 1.24188E-01 -4.54771E-02
+ 4 -9.01686E-02 7.87782E-02
+ 5 4.38317E-02 -1.50550E-02
+ 6 -1.40100E-02 4.48399E-03
+6 0 *********** SCCC-Ala-Pro
+ 1 -1.05516E+00 -8.27122E-01
+ 2 4.04216E-01 -6.30736E-01
+ 3 -5.65139E-02 1.31356E-01
+ 4 8.86212E-02 -1.93137E-02
+ 5 8.30847E-02 7.84107E-02
+ 6 1.09275E-03 -6.69432E-02
+6 0 *********** SCCC-Cys-Gly
+ 1 2.81717E-02 -9.16432E-02
+ 2 -5.80065E-01 -5.41676E-01
+ 3 8.35896E-02 2.32087E-02
+ 4 -2.52554E-02 -1.99537E-02
+ 5 -2.13136E-02 1.36707E-02
+ 6 5.82876E-02 -3.17349E-02
+6 0 *********** SCCC-Cys-Asp
+ 1 -1.56463E-01 -2.26207E-01
+ 2 -5.27000E-01 -6.19820E-01
+ 3 1.91887E-01 6.70580E-03
+ 4 -3.98226E-02 5.89435E-02
+ 5 -3.16575E-02 -1.15483E-02
+ 6 -2.96986E-02 -2.19490E-02
+6 0 *********** SCCC-Cys-Ala
+ 1 -3.36091E-01 -1.76255E-01
+ 2 -4.69818E-01 -5.33704E-01
+ 3 8.61098E-02 7.14942E-02
+ 4 -8.83260E-02 9.91528E-02
+ 5 3.34156E-02 8.38345E-03
+ 6 5.24593E-03 -3.06572E-02
+6 0 *********** SCCC-Cys-Cys
+ 1 -1.22127E-01 -1.71478E-01
+ 2 -6.74690E-01 -6.10165E-01
+ 3 1.73527E-01 -4.21592E-03
+ 4 -3.70829E-02 9.30684E-02
+ 5 -1.00968E-02 -6.23981E-02
+ 6 -8.89396E-03 -3.14081E-02
+6 0 *********** SCCC-Cys-Pro
+ 1 -1.17342E+00 -7.27036E-01
+ 2 6.83690E-01 -1.00092E+00
+ 3 -4.76000E-02 3.72246E-01
+ 4 -2.26563E-02 -1.70297E-01
+ 5 -2.22742E-02 1.16548E-01
+ 6 7.14525E-03 -4.24250E-02
+6 0 *********** SCCC-Pro-Gly
+ 1 4.02585E-01 -3.94531E-01
+ 2 -3.03503E-01 1.01518E+00
+ 3 -4.38168E-01 -3.04473E-01
+ 4 1.31142E-01 -9.95205E-02
+ 5 -3.80295E-02 8.15597E-02
+ 6 1.26077E-01 -2.53458E-02
+6 0 *********** SCCC-Pro-Asp
+ 1 2.49283E-03 -5.49089E-01
+ 2 -7.83933E-01 9.23601E-01
+ 3 -3.39174E-01 -3.82848E-01
+ 4 1.00026E-01 -1.82055E-01
+ 5 -1.75659E-01 -5.49745E-02
+ 6 8.55600E-02 -1.16096E-01
+6 0 *********** SCCC-Pro-Ala
+ 1 -4.15518E-01 -2.91572E-01
+ 2 -6.52264E-01 7.09750E-01
+ 3 -1.64167E-01 -4.41575E-01
+ 4 1.18955E-01 -3.95590E-02
+ 5 -7.92580E-02 -5.98595E-02
+ 6 9.27982E-02 -2.38264E-02
+6 0 *********** SCCC-Pro-Cys
+ 1 -3.26560E-01 4.41125E-02
+ 2 -6.99614E-01 7.59093E-01
+ 3 -2.81678E-01 -3.28174E-01
+ 4 1.31668E-01 -1.75615E-01
+ 5 7.10756E-03 5.43733E-02
+ 6 4.46549E-02 -1.44439E-02
+6 0 *********** SCCC-Pro-Pro
+ 1 -1.28703E+00 3.46321E-01
+ 2 -1.01267E+00 -8.23419E-01
+ 3 -1.57933E-01 -4.68436E-01
+ 4 8.11040E-02 2.82701E-01
+ 5 -9.53347E-02 -1.21811E-01
+ 6 2.61441E-01 9.39812E-02
+6 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-Asp
+ 1 -6.31253E-02 2.38427E-01
+ 2 -1.11407E-01 5.53671E-01
+ 3 7.24875E-02 2.23541E-01
+ 4 6.83969E-03 4.24431E-02
+ 5 1.24417E-02 6.08425E-02
+ 6 6.11012E-02 7.83368E-02
+6 0 *********** CCCS-Gly-Ala
+ 1 -4.37385E-01 1.91403E-01
+ 2 -3.23631E-01 4.02741E-01
+ 3 5.64025E-02 4.08058E-03
+ 4 -5.74258E-02 -7.02841E-02
+ 5 -4.70532E-02 -5.70242E-02
+ 6 -9.28053E-03 4.39361E-02
+6 0 *********** CCCS-Gly-Cys
+ 1 -4.13393E-01 1.65041E-01
+ 2 -1.88107E-01 5.62683E-01
+ 3 5.60016E-02 7.38731E-02
+ 4 -5.95757E-03 -4.64401E-02
+ 5 1.01336E-02 5.56109E-02
+ 6 -2.35731E-03 -3.15908E-02
+6 0 *********** CCCS-Gly-Pro
+ 1 1.76496E+00 1.61351E-02
+ 2 -4.47793E-02 8.85324E-02
+ 3 5.63354E-01 2.17411E-01
+ 4 2.19564E-01 8.87204E-02
+ 5 -5.19152E-02 3.72129E-02
+ 6 -5.31883E-02 1.01306E-01
+6 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-Asp
+ 1 -2.19269E-01 8.49318E-02
+ 2 3.49016E-01 1.09227E-01
+ 3 -1.97832E-02 7.72399E-02
+ 4 5.58331E-02 -3.06730E-02
+ 5 1.18306E-01 -2.23422E-02
+ 6 -4.37173E-03 4.71024E-02
+6 0 *********** CCCS-Asp-Ala
+ 1 -4.41640E-01 -5.72041E-03
+ 2 2.73360E-01 1.76355E-01
+ 3 -1.81199E-02 -4.96490E-03
+ 4 -5.22381E-02 2.83445E-02
+ 5 4.75320E-02 3.90300E-02
+ 6 -1.17571E-02 -2.22279E-02
+6 0 *********** CCCS-Asp-Cys
+ 1 -1.04268E+00 -6.40980E-02
+ 2 4.07555E-01 -8.57275E-02
+ 3 -9.99096E-02 -5.20481E-02
+ 4 6.49643E-03 -2.47447E-02
+ 5 -4.98284E-02 -8.55654E-03
+ 6 9.24429E-02 -3.30342E-02
+6 0 *********** CCCS-Asp-Pro
+ 1 5.12065E-01 -1.44224E+00
+ 2 1.29415E+00 5.67146E-01
+ 3 -7.38956E-02 -3.66674E-01
+ 4 -1.18527E-01 4.00056E-01
+ 5 1.03674E-01 1.46075E-01
+ 6 9.06869E-02 -1.14085E-01
+6 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-Asp
+ 1 -1.18903E-01 1.83145E-01
+ 2 5.83533E-01 1.08640E-01
+ 3 -6.66729E-02 1.76102E-01
+ 4 4.89076E-02 5.31612E-02
+ 5 5.39967E-02 9.45165E-02
+ 6 8.03064E-02 -4.08910E-03
+6 0 *********** CCCS-Ala-Ala
+ 1 -2.92868E-01 -8.19322E-02
+ 2 4.63252E-01 1.35090E-01
+ 3 -9.30834E-02 -6.42975E-02
+ 4 6.48082E-02 5.29183E-02
+ 5 -1.88075E-02 -1.92230E-02
+ 6 -1.51650E-03 2.44986E-02
+6 0 *********** CCCS-Ala-Cys
+ 1 -5.81015E-01 -1.68223E-01
+ 2 6.20247E-01 -2.12253E-01
+ 3 -1.35184E-01 -6.88396E-02
+ 4 6.16762E-02 -2.05756E-02
+ 5 -3.94035E-02 -1.52101E-02
+ 6 2.08621E-02 3.07917E-03
+6 0 *********** CCCS-Ala-Pro
+ 1 9.10026E-01 -1.25074E+00
+ 2 1.42419E+00 1.07825E+00
+ 3 2.96946E-01 -4.44096E-01
+ 4 1.60238E-01 3.80481E-01
+ 5 3.09317E-02 1.68846E-01
+ 6 -1.77411E-01 -1.00691E-01
+6 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-Asp
+ 1 -5.26562E-01 -3.09456E-01
+ 2 5.49368E-01 -1.44823E-01
+ 3 -7.22982E-02 9.84671E-02
+ 4 6.66287E-02 -9.44212E-03
+ 5 1.68578E-03 6.74414E-02
+ 6 3.89759E-02 1.95437E-02
+6 0 *********** CCCS-Cys-Ala
+ 1 -6.56521E-01 -4.61287E-01
+ 2 4.26599E-01 -4.27295E-02
+ 3 -5.80619E-02 -6.82714E-02
+ 4 7.55769E-02 -3.73619E-02
+ 5 -1.25281E-02 -9.43991E-03
+ 6 -2.08379E-02 -1.07485E-02
+6 0 *********** CCCS-Cys-Cys
+ 1 -5.58656E-01 -6.37550E-02
+ 2 6.60644E-01 -4.81978E-01
+ 3 -1.23335E-01 -1.07436E-01
+ 4 9.65717E-02 -4.24652E-02
+ 5 -2.48253E-02 -5.11826E-02
+ 6 6.85820E-05 1.76573E-02
+6 0 *********** CCCS-Cys-Pro
+ 1 4.90723E-01 -1.35625E+00
+ 2 1.67813E+00 1.18718E+00
+ 3 5.22746E-02 -5.00301E-01
+ 4 1.68735E-01 3.93464E-01
+ 5 4.28409E-02 8.91823E-02
+ 6 -1.62951E-02 -2.16810E-02
+6 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-Asp
+ 1 -6.52828E-03 3.66128E-01
+ 2 8.72926E-01 2.83756E-01
+ 3 -6.39242E-02 4.15019E-01
+ 4 5.22042E-02 1.13759E-01
+ 5 3.15281E-02 1.19297E-01
+ 6 2.29414E-01 1.65320E-02
+6 0 *********** CCCS-Pro-Ala
+ 1 -1.92755E-01 -2.59299E-01
+ 2 6.27259E-01 3.23210E-01
+ 3 5.09623E-03 -5.98610E-02
+ 4 2.63549E-01 5.54537E-02
+ 5 1.07979E-02 1.42709E-02
+ 6 3.58365E-02 -1.09028E-02
+6 0 *********** CCCS-Pro-Cys
+ 1 -4.65856E-01 -2.86718E-01
+ 2 8.65762E-01 -1.35677E-01
+ 3 -1.54115E-01 -3.55263E-02
+ 4 8.94026E-02 1.99514E-02
+ 5 -4.23955E-02 6.54068E-02
+ 6 1.37749E-01 3.27344E-04
+6 0 *********** CCCS-Pro-Pro
+ 1 1.04077E+00 -4.87596E-01
+ 2 7.01383E-01 2.48642E+00
+ 3 1.47959E-01 -3.84847E-01
+ 4 1.09403E-02 -6.08211E-02
+ 5 -4.12137E-02 8.77603E-02
+ 6 5.29644E-02 1.44612E-02
+6 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-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-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-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-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-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-Asp
+ 1 -1.29367E-01 5.31310E-02
+ 2 2.52177E-01 -4.38233E-01
+ 3 2.89042E-02 -2.12699E-03
+ 4 -5.58810E-02 -1.26169E-01
+ 5 -1.35209E-02 -9.71544E-04
+ 6 -5.55150E-02 1.66374E-02
+6 0 *********** SCCS-Asp-Ala
+ 1 -6.19935E-02 1.46335E-02
+ 2 2.40900E-01 -1.77547E-01
+ 3 2.51822E-02 -5.24041E-02
+ 4 -1.68369E-03 -1.26395E-01
+ 5 -5.14003E-02 -3.09970E-02
+ 6 3.06234E-03 -8.67938E-03
+6 0 *********** SCCS-Asp-Cys
+ 1 4.64551E-01 -1.71287E-01
+ 2 -2.64537E-03 -4.16687E-01
+ 3 -4.88145E-02 -9.31462E-02
+ 4 -5.30998E-02 -6.70922E-02
+ 5 8.75378E-03 1.48263E-02
+ 6 2.66145E-02 -3.62959E-02
+6 0 *********** SCCS-Asp-Pro
+ 1 4.95445E-01 1.54011E+00
+ 2 1.12587E+00 5.33051E-01
+ 3 1.16352E-01 3.06477E-01
+ 4 -1.69937E-01 -8.91254E-02
+ 5 2.99610E-02 -1.99747E-01
+ 6 3.14083E-01 -9.27615E-02
+6 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-Asp
+ 1 -3.03491E-01 -3.20195E-03
+ 2 1.87577E-01 -5.35195E-01
+ 3 -9.22075E-02 -2.45286E-02
+ 4 -5.52959E-02 -7.94812E-02
+ 5 2.30392E-02 -6.72315E-02
+ 6 1.13747E-02 1.06330E-02
+6 0 *********** SCCS-Ala-Ala
+ 1 -1.13071E-01 1.14720E-01
+ 2 1.77018E-01 -3.52529E-01
+ 3 2.53076E-02 -3.20530E-02
+ 4 -5.13892E-02 -8.88139E-02
+ 5 3.40895E-03 -1.14563E-02
+ 6 -3.36404E-02 -4.87838E-03
+6 0 *********** SCCS-Ala-Cys
+ 1 1.87671E-01 8.41887E-02
+ 2 -2.58899E-02 -5.91412E-01
+ 3 -6.02484E-02 -6.83110E-02
+ 4 -6.01972E-02 -7.62475E-02
+ 5 1.66086E-02 1.13310E-02
+ 6 -1.52069E-02 2.08523E-02
+6 0 *********** SCCS-Ala-Pro
+ 1 2.97957E-01 1.43349E+00
+ 2 8.50101E-01 6.28525E-01
+ 3 1.37592E-01 3.21604E-01
+ 4 -1.65330E-01 3.97088E-02
+ 5 -5.87512E-02 1.95385E-01
+ 6 4.59752E-02 5.96600E-02
+6 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-Asp
+ 1 1.54696E-01 2.74801E-01
+ 2 1.75668E-01 -6.02466E-01
+ 3 -3.71949E-02 2.85682E-02
+ 4 -2.23575E-02 -7.93697E-02
+ 5 3.18670E-02 -3.26104E-02
+ 6 3.42890E-03 9.99826E-03
+6 0 *********** SCCS-Cys-Ala
+ 1 3.12256E-01 2.89927E-01
+ 2 1.38469E-01 -4.21609E-01
+ 3 4.30847E-02 8.17844E-03
+ 4 -6.30056E-02 -7.43044E-02
+ 5 -2.42299E-02 -1.05221E-02
+ 6 -2.32065E-02 1.07005E-02
+6 0 *********** SCCS-Cys-Cys
+ 1 5.42115E-02 1.91060E-01
+ 2 -1.45695E-01 -7.74412E-01
+ 3 -2.74454E-02 -6.31361E-03
+ 4 -6.08427E-02 -5.15224E-02
+ 5 -2.37106E-02 3.55272E-02
+ 6 2.34366E-04 1.57237E-02
+6 0 *********** SCCS-Cys-Pro
+ 1 5.25532E-01 1.45831E+00
+ 2 1.23695E+00 9.22229E-01
+ 3 2.26554E-01 3.11519E-01
+ 4 8.04527E-03 1.20234E-01
+ 5 1.10145E-01 -3.76652E-02
+ 6 1.20059E-01 3.98373E-02
+6 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-Asp
+ 1 -4.75566E-01 4.02839E-01
+ 2 -9.91621E-01 -5.27652E-01
+ 3 1.01043E-01 1.27747E-01
+ 4 2.21600E-01 9.83514E-02
+ 5 9.14873E-02 2.88332E-01
+ 6 -8.89657E-02 6.69934E-02
+6 0 *********** SCCS-Pro-Ala
+ 1 9.73371E-02 2.90189E-01
+ 2 -5.61755E-01 -4.03787E-01
+ 3 -1.18288E-01 -1.57214E-01
+ 4 1.33916E-01 1.47170E-01
+ 5 9.77810E-02 6.01187E-02
+ 6 -5.20456E-02 -7.13409E-02
+6 0 *********** SCCS-Pro-Cys
+ 1 2.37390E-01 5.34492E-02
+ 2 -7.98945E-01 -9.34123E-02
+ 3 -2.65067E-02 1.77660E-01
+ 4 9.11318E-02 8.22393E-02
+ 5 5.66528E-02 3.50986E-02
+ 6 -3.68829E-02 1.55213E-02
+6 0 *********** SCCS-Pro-Pro
+ 1 1.33315E+00 3.64948E-01
+ 2 9.40733E-01 -1.29363E+00
+ 3 -8.51267E-01 -3.39368E-01
+ 4 2.81813E-01 -1.68113E-01
+ 5 2.73587E-01 1.92177E-01
+ 6 3.48452E-02 -4.05145E-01
1L2Y
-SEED=-3059743 PDBREF MINIMIZE
+SEED=-3059743 PDBREF ENE
maxmin=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 &
#!/bin/sh
#PBS -N PGA
#PBS -q dque
-#PBS -l nodes=58:ppn=2
+#PBS -l nodes=1:ppn=1
#PBS -l walltime=24:00:00
#-----------------------------------------------------------------------------
export POT=GB
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
+ & 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)
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,ibond_start,ibond_end,
+ & 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(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,ibond_start,ibond_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,
-C Parameters of the SCCOR term
- double precision v1sccor,v2sccor
- integer nterm_sccor
- common/torsion/v1sccor(maxterm_sccor,20,20),
- & v2sccor(maxterm_sccor,20,20),
- & nterm_sccor
+cc Parameters of the SCCOR term
+ double precision v1sccor,v2sccor,vlor1sccor,
+ & vlor2sccor,vlor3sccor,gloc_sc,
+ & dcostau,dsintau,dtauangle,dcosomicron,
+ & domicron
+ integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
+ common/sccor/v1sccor(maxterm_sccor,3,20,20),
+ & v2sccor(maxterm_sccor,3,20,20),
+ & v0sccor(maxterm_sccor,20),
+ & nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
+ & nlor_sccor(ntyp,ntyp),vlor1sccor(maxterm_sccor,20,20),
+ & vlor2sccor(maxterm_sccor,20,20),
+ & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+ & 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)
& thetaref,phiref,costtab,sinttab,cost2tab,sint2tab,
& xxtab,yytab,zztab,xxref,yyref,zzref
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),
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=3)
+ parameter (maxterm_sccor=6)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
FC= ifort
-OPT = -O3 -ip -w
+OPT = -g -ip -w -CB
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
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 \
+ 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\
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
*
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)
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)
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 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)
time01=MPI_Wtime()
#endif
#if defined(PARINT) && defined(MPI)
- do i=iint_start,iint_end
+ do i=iint_start,iint_end+1
#else
do i=2,nres
#endif
& +(c(j,i+1)-c(j,i))/dnorm2)
enddo
be=0.0D0
- if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ 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_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",
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 38
+C 2 5 295
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.5 build 38'
- write(iout,*)'compiled Mon Apr 2 08:28:34 2012'
- write(iout,*)'compiled by adam@matrix.chem.cornell.edu'
+ write(iout,*)'Version 2.5 build 295'
+ write(iout,*)'compiled Mon Jun 18 05:08:20 2012'
+ write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'OS version:',
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -O3 -ip -w '
+ write(iout,*)'OPT = -g -ip -w -CB '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include '
include 'mpif.h'
#endif
double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres)
+ & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.CONTROL'
include 'COMMON.TIME1'
include 'COMMON.MAXGRAD'
+ include 'COMMON.SCCOR'
#ifdef TIMING
#ifdef MPI
time01=MPI_Wtime()
& +wturn3*gel_loc_turn3(i)
& +wturn6*gel_loc_turn6(i)
& +wel_loc*gel_loc_loc(i)
- & +wsccor*gsccor_loc(i)
enddo
#ifdef DEBUG
write (iout,*) "gloc after adding corr"
do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
+#define DEBUG
+#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
+#undef DEBUG
+ 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
& 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
+#define DEBUG
+#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
+#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc after reduce"
do i=1,4*nres
& 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)
+ write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
enddo
! 6/20/98 - dihedral angle constraints
edihcnstr=0.0d0
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)
phii1=phi(i+1)
gloci1=0.0D0
gloci2=0.0D0
-C Regular cosine and sine terms
do j=1,ntermd_1(itori,itori1,itori2)
v1cij=v1c(1,j,itori,itori1,itori2)
v1sij=v1s(1,j,itori,itori1,itori2)
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
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
- do i=iphi_start,iphi_end
+ do i=itau_start,itau_end
esccor_ii=0.0D0
- itori=itype(i-2)
- itori1=itype(i-1)
+ 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
- do j=1,nterm_sccor
- v1ij=v1sccor(j,itori,itori1)
- v2ij=v2sccor(j,itori,itori1)
- cosphi=dcos(j*phii)
- sinphi=dsin(j*phii)
+ 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,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
+ & (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----------------------------------------------------------------------------
include 'COMMON.FFIELD'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
+ include 'COMMON.SCCOR'
external ufparm
integer uiparm(1)
double precision urparm(1)
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
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)
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD'
+ include 'COMMON.SCCOR'
C
C Initialize Cartesian-coordinate gradient
C
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
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
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
include 'COMMON.INTERACT'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
-
+ include 'COMMON.SCCOR'
c calculating dE/ddc1
- if (nres.lt.3) return
+ 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)
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
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),
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
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)
#if defined(MPI) && defined(PARINTDER)
if (nfgtasks.gt.1) then
#ifdef DEBUG
-cd write (iout,*) "Gather dtheta"
+ write (iout,*) "Gather dtheta"
cd call flush(iout)
- write (iout,*) "dtheta before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
- enddo
+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,
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)
enddo
endif
#endif
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C correlation energies.
-C
- read (isccor,*,end=119,err=119) nterm_sccor
- do i=1,20
- do j=1,20
- read (isccor,'(a)')
- do k=1,nterm_sccor
- read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
- & v2sccor(k,i,j)
+ read (isccor,*,end=113,err=113) nsccortyp
+ read (isccor,*,end=113,err=113) (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=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*,end=113,err=113) 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=113,err=113) 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 of SCCORR:'
- do i=1,20
- do j=1,20
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,nsccortyp
+ do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
- do k=1,nterm_sccor
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,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 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
& 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')
#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')
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