bug fix in extconf

[unres.git] / source / unres / src_MD / readrtns.F

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 10cde78..0493d41 100644 (file)
--- 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.
@@ -940,8 +944,8 @@ C 10/03/12 Adam: Recalculate coordinates with new side chain positions
          call chainbuild
         endif  
 C Following 2 lines for diagnostics; comment out if not needed
-        write (iout,*) "After sideadd"
-        call intout
+c        write (iout,*) "After sideadd"
+c        call intout
       endif
       if (indpdb.eq.0) then
 C Read sequence if not taken from the pdb file.
@@ -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.'
@@ -1251,18 +1256,6 @@ C Generate distance constraints, if the PDB structure is to be regularized.
         write (iout,'(20i4)') (iss(i),i=1,ns)
        if (dyn_ss) then
           write(iout,*)"Running with dynamic disulfide-bond formation"
-          do i=nss+1,nhpb
-            ihpb(i-nss)=ihpb(i)
-            jhpb(i-nss)=jhpb(i)
-            forcon(i-nss)=forcon(i)
-            dhpb(i-nss)=dhpb(i)
-          enddo
-          nhpb=nhpb-nss
-          nss=0
-          call hpb_partition
-          do i=1,ns
-            dyn_ss_mask(iss(i))=.true.
-          enddo
        else
         write (iout,'(/a/)') 'Pre-formed links are:' 
        do i=1,nss
@@ -1270,14 +1263,27 @@ C Generate distance constraints, if the PDB structure is to be regularized.
          i2=jhpb(i)-nres
          it1=itype(i1)
          it2=itype(i2)
-         if (me.eq.king.or..not.out1file)
-     &    write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+          write (iout,'(2a,i3,3a,i3,a,3f10.3)')
      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
      &    ebr,forcon(i)
        enddo
        write (iout,'(a)')
        endif
       endif
+      if (ns.gt.0.and.dyn_ss) then
+          do i=nss+1,nhpb
+            ihpb(i-nss)=ihpb(i)
+            jhpb(i-nss)=jhpb(i)
+            forcon(i-nss)=forcon(i)
+            dhpb(i-nss)=dhpb(i)
+          enddo
+          nhpb=nhpb-nss
+          nss=0
+          call hpb_partition
+          do i=1,ns
+            dyn_ss_mask(iss(i))=.true.
+          enddo
+      endif
       if (i2ndstr.gt.0) call secstrp2dihc
 c      call geom_to_var(nvar,x)
 c      call etotal(energia(0))
@@ -1356,7 +1362,8 @@ C Check whether the specified bridging residues are cystines.
 C Read preformed bridges.
       if (ns.gt.0) then
       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
-      write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
+      if(fg_rank.eq.0)
+     & write(iout,*)'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
       if (nss.gt.0) then
         nhpb=nss
 C Check if the residues involved in bridges are in the specified list of
@@ -1950,7 +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)
@@ -1968,7 +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)
@@ -2484,7 +2501,7 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         if (wfrag_(i).gt.0.0d0) then
         do j=ifrag_(1,i),ifrag_(2,i)-1
           do k=j+1,ifrag_(2,i)
-            write (iout,*) "j",j," k",k
+c            write (iout,*) "j",j," k",k
             ddjk=dist(j,k)
             if (constr_dist.eq.1) then
             nhpb=nhpb+1
@@ -2609,12 +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------------------------------------------------------------------------------