From 2d3da91630e2b42849fe01aba70dafd3f10822ff Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 7 May 2013 15:39:45 +0200 Subject: [PATCH] some corrections in xdrf2pdb-m for dyn_ss --- bin/xdrf2pdb-m | Bin 49058 -> 51808 bytes source/unres/src_MD/MREMD.F | 1 - source/unres/src_MD/cinfo.f | 12 ++++++------ source/xdrfpdb/src/Makefile | 2 ++ source/xdrfpdb/src/xdrf2pdb-m.F | 19 +++++++++++++------ 5 files changed, 21 insertions(+), 13 deletions(-) diff --git a/bin/xdrf2pdb-m b/bin/xdrf2pdb-m index 201ccb15f23840e89ee02a9f6a64fdc074d1a193..f4d6531e78e1d6dde910aea4c7e71f5ffa852415 100755 GIT binary patch literal 51808 zcmeIb4|r46{Xc%wHc+5ziWWr&617N+rIvr%@<$U$Ak`opw2BI*p-rLMHeH)QaSCXN z<9dnU2Ff;Z=+rUiXF8`0I#ydiiukX9I#kr^P*aMEpimLb@AW?C+~nq;==OZR&+~hp z&+U_(bKd8i_y6-gf9}2MGOK-BicTk~SBi9{M5WGb69e&YNh?lbX>NFNpS)Ku;FGxQ@qf9R$1IZMz>rkBBj ze>D~4rORq-=3hSUvf8RqwKetL=26W>myf!9TtSn&U<{Kx3ye_P>DQJsmQ+0&P$HhQ z@gX0e`e6s{|Gr}LH|EQHm;7p!anXHOEG~U@IO@jYlZy}KFTtlTKI(O$$mAm(qXIQ4 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a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index b4f14d5..34a5343 100644 --- a/source/unres/src_MD/MREMD.F +++ b/source/unres/src_MD/MREMD.F @@ -1704,7 +1704,6 @@ ctime call flush(iout) call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret) call xdrfint_(ixdrf, nss, iret) do j=1,nss - do j=1,nss if (dyn_ss) then call xdrfint(ixdrf, idssb(j)+nres, iret) call xdrfint(ixdrf, jdssb(j)+nres, iret) diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index c24db4a..be05bcd 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,15 +1,15 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 3 2 109 +C 3 2 110 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.2 build 109' - write(iout,*)'compiled Mon Apr 8 08:58:39 2013' - write(iout,*)'compiled by cc178@matrix.chem.cornell.edu' + write(iout,*)'Version 3.2 build 110' + write(iout,*)'compiled Tue Apr 30 09:32:51 2013' + write(iout,*)'compiled by czarek@piasek3' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' + write(iout,*)'OS release: 2.6.32-45-generic ' write(iout,*)'OS version:', - & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' + & ' #104-Ubuntu SMP Tue Feb 19 21:20:09 UTC 2013 ' write(iout,*)'flags:' write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' write(iout,*)'FC= ifort' diff --git a/source/xdrfpdb/src/Makefile b/source/xdrfpdb/src/Makefile index 747d0c0..0e310ce 100644 --- a/source/xdrfpdb/src/Makefile +++ b/source/xdrfpdb/src/Makefile @@ -36,6 +36,8 @@ M4FILE = underscore.m4 .c.o: ${CC} -c ${CPPFLAGS} $*.c +all:xdrf2pdb xdrf2pdb-m + xdrf2pdb: xdrf2pdb.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb xdrf2pdb.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a diff --git a/source/xdrfpdb/src/xdrf2pdb-m.F b/source/xdrfpdb/src/xdrf2pdb-m.F index 61893ef..199d23a 100644 --- a/source/xdrfpdb/src/xdrf2pdb-m.F +++ b/source/xdrfpdb/src/xdrf2pdb-m.F @@ -3,7 +3,7 @@ include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.SBRIDGE' - real*4 coord(3,5000) + real*4 coord(3,2*maxres) real*4 prec,time,potE,uconst,t_bath,qfrag(100) real*8 etot character*80 arg,seqfile,pdbfile @@ -95,31 +95,38 @@ c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj kk = 0 do while(.true.) call xdrffloat(ixdrf, time, iret) + print *,"time",time," iret",iret if(iret.eq.0) exit kk = kk + 1 call xdrffloat(ixdrf, potE, iret) call xdrffloat(ixdrf, uconst, iret) call xdrffloat(ixdrf, t_bath, iret) print *,"potE",potE," uconst",uconst," t_bath",t_bath -#ifdef NEWUNRES - call xdrffloat(ixdrf, uconst_back, iret) -#endif - print *,"uconst_back",uconst_back +c +c uconst_back not written in MREMD.F code +c#ifdef NEWUNRES +c call xdrffloat(ixdrf, uconst_back, iret) +c print *,"uconst_back",uconst_back +c#endif call xdrfint(ixdrf, nss, iret) do j=1,nss call xdrfint(ixdrf, ihpb(j), iret) call xdrfint(ixdrf, jhpb(j), iret) enddo + print *,"nss",nss + print *," ",(ihpb(j),"-",jhpb(j),j=1,nss) call xdrfint(ixdrf, nfrag, iret) + call xdrfint(ixdrf, iset, iret) do i=1,nfrag call xdrffloat(ixdrf, qfrag(i), iret) enddo + print *,"nfrag",nfrag,"iset",iset prec=10000.0 isize=0 print *," call xdrf3coord" call xdrf3dfcoord(ixdrf, coord, isize, prec, iret) - + print *,"isize",isize c write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath c write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss) -- 1.7.9.5