Rozgrzebany DIL

[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 34b73d9..4c1e4b9 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -930,8 +930,8 @@ C Assign initial virtual bond lengths
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          vbld(i+nres)=dsc(itype(i))
-          vbld_inv(i+nres)=dsc_inv(itype(i))
+          vbld(i+nres)=dsc(iabs(itype(i)))
+          vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
 c          write (iout,*) "i",i," itype",itype(i),
 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -1151,6 +1151,7 @@ C initial geometry.
          enddo
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
+          if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
         else
           if(me.eq.king.or..not.out1file)
@@ -2086,38 +2087,38 @@ C Get parameter filenames and open the parameter files.
       open (isidep,file=sidename,status='old')
 #else
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
-     &  readonly)
+     &action='read')
        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
 C Get parameter filenames and open the parameter files.
       call getenv_loc('BONDPAR',bondname)
-      open (ibond,file=bondname,status='old',readonly)
+      open (ibond,file=bondname,status='old',action='read')
       call getenv_loc('THETPAR',thetname)
-      open (ithep,file=thetname,status='old',readonly)
+      open (ithep,file=thetname,status='old',action='read')
 #ifndef CRYST_THETA
       call getenv_loc('THETPARPDB',thetname_pdb)
       print *,"thetname_pdb ",thetname_pdb
-      open (ithep_pdb,file=thetname_pdb,status='old',readonly)
+      open (ithep_pdb,file=thetname_pdb,status='old',action='read')
       print *,ithep_pdb," opened"
 #endif
       call getenv_loc('ROTPAR',rotname)
-      open (irotam,file=rotname,status='old',readonly)
+      open (irotam,file=rotname,status='old',action='read')
 #ifndef CRYST_SC
       call getenv_loc('ROTPARPDB',rotname_pdb)
-      open (irotam_pdb,file=rotname_pdb,status='old',readonly)
+      open (irotam_pdb,file=rotname_pdb,status='old',action='read')
 #endif
       call getenv_loc('TORPAR',torname)
-      open (itorp,file=torname,status='old',readonly)
+      open (itorp,file=torname,status='old',action='read')
       call getenv_loc('TORDPAR',tordname)
-      open (itordp,file=tordname,status='old',readonly)
+      open (itordp,file=tordname,status='old',action='read')
       call getenv_loc('SCCORPAR',sccorname)
-      open (isccor,file=sccorname,status='old',readonly)
+      open (isccor,file=sccorname,status='old',action='read')
       call getenv_loc('FOURIER',fouriername)
-      open (ifourier,file=fouriername,status='old',readonly)
+      open (ifourier,file=fouriername,status='old',action='read')
       call getenv_loc('ELEPAR',elename)
-      open (ielep,file=elename,status='old',readonly)
+      open (ielep,file=elename,status='old',action='read')
       call getenv_loc('SIDEPAR',sidename)
-      open (isidep,file=sidename,status='old',readonly)
+      open (isidep,file=sidename,status='old',action='read')
 #endif
 #ifndef OLDSCP
 C
@@ -2132,7 +2133,7 @@ C
 #elif (defined G77)
       open (iscpp,file=scpname,status='old')
 #else
-      open (iscpp,file=scpname,status='old',readonly)
+      open (iscpp,file=scpname,status='old',action='read')
 #endif
 #endif
       call getenv_loc('PATTERN',patname)
@@ -2143,7 +2144,7 @@ C
 #elif (defined G77)
       open (icbase,file=patname,status='old')
 #else
-      open (icbase,file=patname,status='old',readonly)
+      open (icbase,file=patname,status='old',action='read')
 #endif
 #ifdef MPI
 C Open output file only for CG processes
@@ -2198,6 +2199,7 @@ c      print *,"Processor",myrank," fg_rank",fg_rank
 #if defined(AIX) || defined(PGI)
       if (me.eq.king .or. .not. out1file) 
      &   open(iout,file=outname,status='unknown')
+c#define DEBUG
 #ifdef DEBUG
       if (fg_rank.gt.0) then
         write (liczba,'(i3.3)') myrank/nfgtasks
@@ -2206,6 +2208,7 @@ c      print *,"Processor",myrank," fg_rank",fg_rank
      &   status='unknown')
       endif
 #endif
+c#undef DEBUG
       if(me.eq.king) then
        open(igeom,file=intname,status='unknown',position='append')
        open(ipdb,file=pdbname,status='unknown')
@@ -2217,14 +2220,17 @@ c1out       open(iout,file=outname,status='unknown')
 #else
       if (me.eq.king .or. .not.out1file)
      &    open(iout,file=outname,status='unknown')
+c#define DEBUG
 #ifdef DEBUG
       if (fg_rank.gt.0) then
+        print "Processor",fg_rank," opening output file"
         write (liczba,'(i3.3)') myrank/nfgtasks
         write (ll,'(bz,i3.3)') fg_rank
         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
      &   status='unknown')
       endif
 #endif
+c#undef DEBUG
       if(me.eq.king) then
        open(igeom,file=intname,status='unknown',access='append')
        open(ipdb,file=pdbname,status='unknown')