Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / xdrfpdb / src / xdrf2pdb-m.F

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)