X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fsrc-M%2Fxdrf2pdb-m.F;h=d2d7d9c4c5c09bc6a0abc8dcb0413ff4cd382d36;hb=0ea7c642634cc4072d680200667850960ea0c820;hp=118148a9ccb1c4da3e7a0b6cd7a943b21c7f3f2a;hpb=3a261ae36be53eb4fadc9f30179cebb122b5b280;p=unres.git

diff --git a/source/xdrfpdb/src-M/xdrf2pdb-m.F b/source/xdrfpdb/src-M/xdrf2pdb-m.F
index 118148a..d2d7d9c 100644
--- a/source/xdrfpdb/src-M/xdrf2pdb-m.F
+++ b/source/xdrfpdb/src-M/xdrf2pdb-m.F
@@ -13,7 +13,7 @@
       character*3 licz
       character*8 ucase
       external ucase
-      logical oneletter, iblnk
+      logical oneletter,iblnk
       integer rescode
       external rescode
       
@@ -40,8 +40,7 @@
    10   continue
         nres=i
         i=0
-c        do while (.not.iblnk(sequenc(i+1)(1:1)))
-        do while (.not.(iblnk(sequenc(i+1)(1:1))==0) )
+        do while (.not.iblnk(sequenc(i+1)(1:1)))
           i=i+1
         enddo 
         nres=i
@@ -53,8 +52,7 @@ c        do while (.not.iblnk(sequenc(i+1)(1:1)))
    11   continue
         nres=i
         i=0
-c        do while (.not.iblnk(sequenc(i+1)(1:1)))
-        do while (.not.(iblnk(sequenc(i+1)(1:1))==0))
+        do while (.not.iblnk(sequenc(i+1)(1:1)))
           i=i+1
         enddo 
         nres=i
@@ -87,9 +85,9 @@ c        do while (.not.iblnk(sequenc(i+1)(1:1)))
 c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
       open(9,file=pdbfile)
       nnt = 1
-      if (itype(1).eq.21) nnt = 2
+      if (itype(1).eq.ntyp1) nnt = 2
       nct=nres
-      if (itype(nres).eq.21) nct = nres-1
+      if (itype(nres).eq.ntyp1) nct = nres-1
       print *,"nnt",nnt," nct",nct
       call xdrfopen(ixdrf,arg, "r", iret)
       kk = 0
@@ -99,9 +97,9 @@ c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
        kk = kk + 1
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
-#ifdef NEWUNRES
-       call xdrffloat(ixdrf, uconst_back, iret)
-#endif
+c#ifdef NEWUNRES
+c       call xdrffloat(ixdrf, uconst_back, iret)
+c#endif
        call xdrffloat(ixdrf, t_bath, iret)
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
@@ -109,11 +107,12 @@ c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
         call xdrfint(ixdrf, jhpb(j), iret)
        enddo
        call xdrfint(ixdrf, nfrag, iret)
+       call xdrfint(ixdrf, iset, iret)
        do i=1,nfrag
         call xdrffloat(ixdrf, qfrag(i), iret)
        enddo
        prec=10000.0
-
+c       print *,'nss=',nss,'nfrag=',nfrag,'iset=',iset
        isize=0
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 
@@ -139,7 +138,8 @@ c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
            enddo
          enddo
          etot=potE
-         write (tytul,'(a,i6)') "Structure",kk
+         write (tytul,'(a1,i6,a8,f6.1,a6,f10.1)') "#",kk," t_bath ",
+     &             t_bath, " time ",time
          call pdbout(etot,tytul,9)
        endif
       enddo