From: Bartlomiej Zaborowski Date: Wed, 7 Nov 2012 13:45:10 +0000 (-0500) Subject: Changes in gen_rand_conf, add prng.F - now DiL works X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=866c6bb3445c32af6d43b6eea1c565ae7d78e7f2 Changes in gen_rand_conf, add prng.F - now DiL works --- diff --git a/PARAM/torsion_631Gdp_old.parm b/PARAM/torsion_631Gdp_old.parm new file mode 100644 index 0000000..faa8083 --- /dev/null +++ b/PARAM/torsion_631Gdp_old.parm @@ -0,0 +1,180 @@ +3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces *** +1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 + 0 0 ** Gly-D-Pro-reg + 0 0 ** Gly-D-Ala-reg + 6 0 ************ G-G + 1 4.03053E-03 0.0 + 2 -4.90330E-03 0.0 + 3 2.70952E-01 0.0 + 4 -7.20927E-02 0.0 + 5 -3.66258E-03 0.0 + 6 -6.34294E-03 0.0 + 6 0 ************ G-A + 1 1.27465E-02 -1.01763E-01 + 2 -8.41985E-03 1.18716E-02 + 3 2.50582E-01 3.30235E-02 + 4 -1.02631E-01 1.46337E-01 + 5 6.63161E-03 8.86275E-03 + 6 -6.81049E-03 8.71641E-03 +10 0 ************ G-P + 1 -1.14953E+00 1.29720E+00 + 2 -1.08859E-03 -1.20321E-02 + 3 4.04229E-01 2.92750E-01 + 4 -2.41994E-01 5.38295E-02 + 5 4.31804E-02 -6.56306E-02 + 6 4.29080E-02 1.38685E-01 + 7 -6.31286E-02 -2.65338E-02 + 8 1.46743E-02 -3.26658E-03 + 9 -1.33460E-02 3.01470E-02 + 0 -1.11258E-02 -3.15723E-02 + 0 0 ****** Ala-D-Pro + 0 0 ****** Ala-D-Ala + 6 0 ************ A-G + 1 5.14830E-03 9.48478E-02 + 2 -8.85552E-02 1.20661E-01 + 3 2.65903E-01 -8.99192E-02 + 4 -6.16552E-02 -6.07952E-02 + 5 2.19209E-02 -3.09487E-02 + 6 -1.58136E-02 -1.74252E-02 + 6 0 ************ A-A + 1 1.05084E+00 -1.83406E-03 + 2 2.56198E-01 3.75825E-02 + 3 2.97224E-01 -6.65886E-03 + 4 -9.30144E-02 2.78499E-02 + 5 2.69127E-02 -2.79813E-03 + 6 -5.69348E-03 -5.76679E-03 +10 0 ************ A-P + 1 1.97348E+00 3.61809E+00 + 2 3.25172E-01 6.93324E-01 + 3 7.44811E-01 2.28853E-01 + 4 -1.11515E-02 4.21766E-01 + 5 -1.09160E-01 4.09945E-02 + 6 1.08618E-01 6.71048E-03 + 7 1.21785E-02 9.37813E-02 + 8 -2.77282E-02 2.84981E-02 + 9 2.15879E-02 1.85528E-02 + 0 -8.56980E-03 3.92482E-02 + 0 0 ** Pro-D-Por + 0 0 ** Pro-D-Ala +10 0 ************ P-G + 1 2.12359E-02 4.05506E-02 + 2 -1.19424E-01 2.91087E-01 + 3 3.81770E-01 -1.11839E-01 + 4 -9.75339E-02 -7.60089E-02 + 5 -5.00214E-02 3.42037E-02 + 6 8.12296E-02 3.98713E-02 + 7 -1.21613E-02 -4.57682E-02 + 8 6.95870E-03 2.28245E-02 + 9 2.02598E-02 -2.00100E-02 + 0 -1.48685E-02 -1.09627E-02 +10 0 ************ P-A + 1 1.40539E+00 -7.42879E-01 + 2 9.21075E-02 -1.17205E-01 + 3 4.49479E-01 3.82888E-02 + 4 8.11975E-02 -3.35594E-02 + 5 -9.88964E-03 -4.63759E-02 + 6 8.58396E-02 4.22362E-02 + 7 2.73049E-02 -5.43392E-02 + 8 -4.18620E-03 -1.04889E-02 + 9 1.06804E-02 -7.89066E-03 + 0 -5.01879E-03 -1.20569E-02 +10 0 ************ P-P + 1 4.23219E+00 1.42318E+00 + 2 1.24967E+00 -2.32575E-01 + 3 5.38690E-01 -4.25507E-01 + 4 4.01096E-01 -6.42186E-01 + 5 2.52852E-01 -2.32257E-01 + 6 -3.06406E-02 -2.48617E-01 + 7 -1.68086E-02 -1.55069E-01 + 8 -9.68421E-02 -1.80718E-01 + 9 -2.73541E-02 -1.36915E-01 + 0 -6.08829E-02 -6.71426E-02 + 0 0 ** Gly-D-Pro-reg + 0 0 ** Gly-D-Ala-reg + 6 0 ************ G-G + 1 4.03053E-03 0.0 + 2 -4.90330E-03 0.0 + 3 2.70952E-01 0.0 + 4 -7.20927E-02 0.0 + 5 -3.66258E-03 0.0 + 6 -6.34294E-03 0.0 + 6 0 ************ G-A + 1 1.27465E-02 -1.01763E-01 + 2 -8.41985E-03 1.18716E-02 + 3 2.50582E-01 3.30235E-02 + 4 -1.02631E-01 1.46337E-01 + 5 6.63161E-03 8.86275E-03 + 6 -6.81049E-03 8.71641E-03 +10 0 ************ G-P + 1 -1.14953E+00 1.29720E+00 + 2 -1.08859E-03 -1.20321E-02 + 3 4.04229E-01 2.92750E-01 + 4 -2.41994E-01 5.38295E-02 + 5 4.31804E-02 -6.56306E-02 + 6 4.29080E-02 1.38685E-01 + 7 -6.31286E-02 -2.65338E-02 + 8 1.46743E-02 -3.26658E-03 + 9 -1.33460E-02 3.01470E-02 + 0 -1.11258E-02 -3.15723E-02 + 0 0 ****** Ala-D-Pro + 0 0 ****** Ala-D-Ala + 6 0 ************ A-G + 1 5.14830E-03 9.48478E-02 + 2 -8.85552E-02 1.20661E-01 + 3 2.65903E-01 -8.99192E-02 + 4 -6.16552E-02 -6.07952E-02 + 5 2.19209E-02 -3.09487E-02 + 6 -1.58136E-02 -1.74252E-02 + 6 0 ************ A-A + 1 1.05084E+00 -1.83406E-03 + 2 2.56198E-01 3.75825E-02 + 3 2.97224E-01 -6.65886E-03 + 4 -9.30144E-02 2.78499E-02 + 5 2.69127E-02 -2.79813E-03 + 6 -5.69348E-03 -5.76679E-03 +10 0 ************ A-P + 1 1.97348E+00 3.61809E+00 + 2 3.25172E-01 6.93324E-01 + 3 7.44811E-01 2.28853E-01 + 4 -1.11515E-02 4.21766E-01 + 5 -1.09160E-01 4.09945E-02 + 6 1.08618E-01 6.71048E-03 + 7 1.21785E-02 9.37813E-02 + 8 -2.77282E-02 2.84981E-02 + 9 2.15879E-02 1.85528E-02 + 0 -8.56980E-03 3.92482E-02 + 0 0 ** Pro-D-Por + 0 0 ** Pro-D-Ala +10 0 ************ P-G + 1 2.12359E-02 4.05506E-02 + 2 -1.19424E-01 2.91087E-01 + 3 3.81770E-01 -1.11839E-01 + 4 -9.75339E-02 -7.60089E-02 + 5 -5.00214E-02 3.42037E-02 + 6 8.12296E-02 3.98713E-02 + 7 -1.21613E-02 -4.57682E-02 + 8 6.95870E-03 2.28245E-02 + 9 2.02598E-02 -2.00100E-02 + 0 -1.48685E-02 -1.09627E-02 +10 0 ************ P-A + 1 1.40539E+00 -7.42879E-01 + 2 9.21075E-02 -1.17205E-01 + 3 4.49479E-01 3.82888E-02 + 4 8.11975E-02 -3.35594E-02 + 5 -9.88964E-03 -4.63759E-02 + 6 8.58396E-02 4.22362E-02 + 7 2.73049E-02 -5.43392E-02 + 8 -4.18620E-03 -1.04889E-02 + 9 1.06804E-02 -7.89066E-03 + 0 -5.01879E-03 -1.20569E-02 +10 0 ************ P-P + 1 4.23219E+00 1.42318E+00 + 2 1.24967E+00 -2.32575E-01 + 3 5.38690E-01 -4.25507E-01 + 4 4.01096E-01 -6.42186E-01 + 5 2.52852E-01 -2.32257E-01 + 6 -3.06406E-02 -2.48617E-01 + 7 -1.68086E-02 -1.55069E-01 + 8 -9.68421E-02 -1.80718E-01 + 9 -2.73541E-02 -1.36915E-01 + 0 -6.08829E-02 -6.71426E-02 diff --git a/PARAM/torsion_double_631Gdp_old.parm b/PARAM/torsion_double_631Gdp_old.parm new file mode 100644 index 0000000..9eb0747 --- /dev/null +++ b/PARAM/torsion_double_631Gdp_old.parm @@ -0,0 +1,5317 @@ +Gpp +0 0 + 0 0 + 0 0 + 0 0 + 0 0 + 0 0 +Gpa +0 0 + 0 0 + 0 0 + 0 0 + 0 0 + 0 0 +GpG +0 0 + 0 0 + 0 0 + 0 0 + 0 0 + 0 0 +GpA +0 0 + 0 0 + 0 0 + 0 0 + 0 0 + 0 0 +GpP +0 0 + 0 0 + 0 0 + 0 0 + 0 0 + 0 0 +Gap +0 0 + 0 0 + 0 0 + 0 0 + 0 0 + 0 0 +Gaa +0 0 + 0 0 + 0 0 + 0 0 + 0 0 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+++ b/source/unres/src_CSA/Makefile @@ -1 +1 @@ -Makefile-DFA-NEWPARM.piasek \ No newline at end of file +Makefile_4P \ No newline at end of file diff --git a/source/unres/src_CSA/Makefile_4P b/source/unres/src_CSA/Makefile_4P index 915eec2..082a3da 100644 --- a/source/unres/src_CSA/Makefile_4P +++ b/source/unres/src_CSA/Makefile_4P @@ -1,7 +1,6 @@ CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DPROCOR + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DPROCOR # -DTSCSC #-DTIMING \ # -DCRYST_BOND -DCRYST_THETA -DCRYST_SC @@ -51,8 +50,8 @@ object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ distfit.o banach.o TMscore_subroutine.o minim_mult.o unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true + cc -o compinfo compinfo.c + ./compinfo | true ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} diff --git a/source/unres/src_CSA/cinfo.f b/source/unres/src_CSA/cinfo.f new file mode 100644 index 0000000..34dcb6d --- /dev/null +++ b/source/unres/src_CSA/cinfo.f @@ -0,0 +1,29 @@ +C 0 4196011 1 + subroutine cinfo + include 'COMMON.IOUNITS' + write(iout,*)'++++ Compile info ++++' + write(iout,*)'Version 0.4196011 build 1' + write(iout,*)'compiled Mon Nov 5 08:27:57 2012' + write(iout,*)'compiled by bz94@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:', + & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' + write(iout,*)'flags:' + write(iout,*)'CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP ...' + write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' + write(iout,*)'FC= ifort ' + write(iout,*)'OPT = -O3 -ip -w ' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_...' + write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS3 = -c -w -O3 -mp' + write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' + write(iout,*)'BIN = ../../../bin/unres/CSA/unres_csa_ifort_mp...' + write(iout,*)'LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich' + write(iout,*)'ARCH = LINUX' + write(iout,*)'PP = /lib/cpp -P' + write(iout,*)'object = unres_csa.o arcos.o cartprint.o chainb...' + write(iout,*)'++++ End of compile info ++++' + return + end diff --git a/source/unres/src_CSA/prng.F b/source/unres/src_CSA/prng.F new file mode 100644 index 0000000..73f6766 --- /dev/null +++ b/source/unres/src_CSA/prng.F @@ -0,0 +1,525 @@ + 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, 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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_CSA_DiL/CMakeLists.txt b/source/unres/src_CSA_DiL/CMakeLists.txt index 3a628ac..ac396e2 100644 --- a/source/unres/src_CSA_DiL/CMakeLists.txt +++ b/source/unres/src_CSA_DiL/CMakeLists.txt @@ -47,7 +47,7 @@ set(UNRES_CSA_DiL_SRC0 parmread.F pinorm.f printmat.f - prng_32.F + prng.F randgens.f ran.f readpdb.F @@ -86,7 +86,7 @@ set(UNRES_CSA_DiL_PP_SRC MP.F newconf.F parmread.F - prng_32.F + prng.F readpdb.F readrtns_csa.F rmsd.F diff --git a/source/unres/src_CSA_DiL/gen_rand_conf.F b/source/unres/src_CSA_DiL/gen_rand_conf.F index 78d4cca..f212780 100644 --- a/source/unres/src_CSA_DiL/gen_rand_conf.F +++ b/source/unres/src_CSA_DiL/gen_rand_conf.F @@ -12,14 +12,18 @@ C Generate random conformation or chain cut and regrowth. include 'COMMON.CONTROL' logical overlap,back,fail cd print *,' CG Processor',me,' maxgen=',maxgen +c write(iout,*) "czy kurwa wogole wchodze" maxsi=100 cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart if (nstart.lt.5) then it1=iabs(itype(2)) phi(4)=gen_phi(4,iabs(itype(2)),abs(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) +c write(iout,*)'phi(4)=',rad2deg*phi(4) + ichir1=isign(1,itype(1)) + ichir2=isign(1,itype(3)) + if (nstart.lt.3) theta(3)=gen_theta(itype(2),ichir1,ichir2, + & pi,phi(4)) + write(iout,*)'theta(3)=',rad2deg*theta(3) if (it1.ne.10) then nsi=0 fail=.true. @@ -38,10 +42,10 @@ c write(iout,*)'theta(3)=',rad2deg*theta(3) endif maxnit=0 - + iprint=10 nit=0 niter=0 - back=.false. + back=.true. do while (i.le.nres .and. niter.lt.maxgen) if (i.lt.nstart) then if(iprint.gt.1) then @@ -54,16 +58,20 @@ c write(iout,*)'theta(3)=',rad2deg*theta(3) endif return1 endif - it1=abs(itype(i-1)) - it2=abs(itype(i-2)) - it=abs(itype(i)) + it1=itype(i-1) + it2=itype(i-2) + it=itype(i) + ichir3=isign(1,itype(i)) + ichir2=isign(1,itype(i-1)) + ichir0=isign(1,itype(i-3)) + ichir1=isign(1,itype(i-2)) 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) print *,'phi(',i,')=',phi(i) - theta(i-1)=gen_theta(it2,phi(i-1),phi(i)) + theta(i-1)=gen_theta(it2,ichir0,ichir2,phi(i-1),phi(i)) if (it2.ne.10) then nsi=0 fail=.true. @@ -75,7 +83,7 @@ c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen endif call locate_next_res(i-1) endif - theta(i)=gen_theta(it1,phi(i),phi(i+1)) + theta(i)=gen_theta(it1,ichir1,ichir3,phi(i),phi(i+1)) if (it1.ne.10) then nsi=0 fail=.true. @@ -212,14 +220,14 @@ C 8/13/98 Generate phi using pre-defined boundaries return end c--------------------------------------------------------------------------- - double precision function gen_theta(it,gama,gama1) + double precision function gen_theta(it,ichir1,ichir2,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 + print *,'gen_theta: it=',it theta_min=0.05D0*pi theta_max=0.95D0*pi if (dabs(gama).gt.dwapi) then @@ -238,8 +246,8 @@ c print *,'gen_theta: it=',it endif thet_pred_mean=a0thet(it) do k=1,2 - thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k) - & +bthet(k,it,1,1)*z(k) + thet_pred_mean=thet_pred_mean+athet(k,it,ichir1,ichir2) + & *y(k)+bthet(k,it,ichir1,ichir2)*z(k) enddo sig=polthet(3,it) do j=2,0,-1 @@ -247,14 +255,16 @@ c print *,'gen_theta: it=',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) + &0.5D0*((gthet(2,it)-thet_pred_mean) + &/gthet(3,it))**2) + print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3) + 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.' + print '(a)','Exiting GENTHETA.' return end c------------------------------------------------------------------------- @@ -287,7 +297,7 @@ cd & 'Error in GenSide: it=',it,' theta=',the return endif tant=dtan(the-pipol) - nlobit=nlob(it) + nlobit=nlob(iabs(it)) if (lprint) then #ifdef MPI print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.' @@ -324,7 +334,7 @@ cd & 'Error in GenSide: it=',it,' theta=',the enddo enddo W1i=a(1,1)-W1i - W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1) + W1(i)=dexp(bsc(i,iabs(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 @@ -576,17 +586,22 @@ C Calculate a random integer number from the range (n1,n2). c-------------------------------------------------------------------------- double precision function binorm(x1,x2,sigma1,sigma2,ak) implicit real*8 (a-h,o-z) -c print '(a)','Enter BINORM.' + print *,'Enter BINORM.',x1,x2,sigma1,sigma2,ak 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 +c print *,'przed anorm',x1,sigma1,alowb,aupb +c print *, 'anorm',anorm_distr(x1,sigma1,alowb,aupb) binorm=anorm_distr(x1,sigma1,alowb,aupb) + else +c print *,'przed anorm',x2,sigma2,alowb,aupb +c print *, 'anorm',anorm_distr(x2,sigma2,alowb,aupb) binorm=anorm_distr(x2,sigma2,alowb,aupb) endif -c print '(a)','Exiting BINORM.' + print '(a)','Exiting BINORM.' return end c----------------------------------------------------------------------- @@ -613,6 +628,7 @@ c 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 +c print *,"anorm: iset",iset," v1",v1," v2",v2," rsq",rsq rsq=v1**2+v2**2 if(rsq.ge.1.d0.or.rsq.eq.0.0d0) goto 1 fac=sqrt(-2.0d0*log(rsq)/rsq) diff --git a/source/unres/src_CSA_DiL/prng.F b/source/unres/src_CSA_DiL/prng.F new file mode 100644 index 0000000..73f6766 --- /dev/null +++ b/source/unres/src_CSA_DiL/prng.F @@ -0,0 +1,525 @@ + 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, 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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_CSA_DiL/together.F b/source/unres/src_CSA_DiL/together.F index 8bc9d7a..e4c042a 100644 --- a/source/unres/src_CSA_DiL/together.F +++ b/source/unres/src_CSA_DiL/together.F @@ -756,6 +756,7 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc call mpi_abort(mpi_comm_world,ierror,ierrcode) endif do n=1,nconf + print*,"n=",n c pull out external and internal variables for next start call putx(xin,n,rad) ! write (iout,*) 'XIN from FEEDIN N=',n @@ -813,6 +814,7 @@ c retrieve latest results if(iw_pdb.gt.0) & call write_csa_pdb(xout,eout,nft,ind(1),iw_pdb) endif + print *,"koniec petli n=",n enddo cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c no more input