some corrections in xdrf2pdb-m for dyn_ss

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index acadf0e..bce0500 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/bin/xdrf2pdb-m b/bin/xdrf2pdb-m
index 201ccb1..f4d6531 100755 (executable)
Binary files a/bin/xdrf2pdb-m and b/bin/xdrf2pdb-m differ

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index b4f14d5..34a5343 100644 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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)