X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=0493d417e0215caae201b92e0e09e50663e94651;hb=481eb42509493d4d1e082eb01a7479377c6db79c;hp=b861fdb35f4c3c32af71ecb9cf79ede974399055;hpb=a6e6af07574daa32261a30956c0f5b1c42d317fd;p=unres.git

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index b861fdb..0493d41 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -860,6 +860,10 @@ C 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,"V2SS",v2ss,7.61d0)
       call reada(weightcard,"V3SS",v3ss,13.7d0)
       call reada(weightcard,"EBR",ebr,-5.50D0)
+      call reada(weightcard,"DTRISS",dtriss,1.0D0)
+      call reada(weightcard,"ATRISS",atriss,0.3D0)
+      call reada(weightcard,"BTRISS",btriss,0.02D0)
+      call reada(weightcard,"CTRISS",ctriss,1.0D0)
       dyn_ss=(index(weightcard,'DYN_SS').gt.0)
       do i=1,maxres
         dyn_ss_mask(i)=.false.
@@ -972,9 +976,9 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
@@ -1037,8 +1041,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup
@@ -1184,6 +1188,7 @@ C initial geometry.
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
          enddo
+        call chainbuild
         else
           if(me.eq.king.or..not.out1file)
      &     write (iout,'(a)') 'Random-generated initial geometry.'
@@ -1952,7 +1957,12 @@ c----------------------------------------------------------------------------
       do i=1,dim
         tablica(i)=default
       enddo
+#ifdef G77
+      aux=lancuch(:ilen(lancuch))//"="	
+      iread=index(rekord,aux)
+#else
       iread=index(rekord,lancuch(:ilen(lancuch))//"=")
+#endif
       if (iread.eq.0) return
       iread=iread+ilen(lancuch)+1
       read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
@@ -1970,7 +1980,12 @@ c----------------------------------------------------------------------------
       do i=1,dim
         tablica(i)=default
       enddo
+#ifdef G77
+      aux=lancuch(:ilen(lancuch))//"="
+      iread=index(rekord,aux)
+#else
       iread=index(rekord,lancuch(:ilen(lancuch))//"=")
+#endif
       if (iread.eq.0) return
       iread=iread+ilen(lancuch)+1
       read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
@@ -2611,12 +2626,14 @@ c------------------------------------------------------------------------------
       include "DIMENSIONS"
       include "COMMON.IOUNITS"
       character*(*) source
+      character* 256 tmpfile
       integer ilen
       external ilen
+      tmpfile=source(:ilen(source))
       write (*,*) "Moving ",source(:ilen(source)),
      & " from temporary directory to working directory"
-      write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
-      call system("/bin/mv "//source(:ilen(source))//" "//curdir)
+      write (*,*) "/bin/mv "//tmpfile//" "//curdir
+      call system("/bin/mv "//tmpfile//" "//curdir)
       return
       end
 c------------------------------------------------------------------------------