X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=5b74f874d9c470a0f146b83d5f54bff5ea61f5ef;hb=40f0efa4001306152d5c1f00d3b9e754c60b7694;hp=34b73d9b186b3a411fcf64f0a35a0c770565c8a7;hpb=5e13bfdf2c98103be8166d5d2bbf9269c40e63a4;p=unres.git

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 34b73d9..5b74f87 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -893,6 +893,9 @@ c        print *,'Finished reading pdb data'
         call contact(.false.,ncont_ref,icont_ref,co)
 
         if (sideadd) then 
+C Following 2 lines for diagnostics; comment out if not needed
+         write (iout,*) "Before sideadd"
+         call intout
          if(me.eq.king.or..not.out1file)
      &    write(iout,*)'Adding sidechains'
          maxsi=1000
@@ -909,7 +912,12 @@ c        print *,'Finished reading pdb data'
      &              i,' after ',nsi,' trials'
           endif
          enddo
+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
       endif
       if (indpdb.eq.0) then
 C Read sequence if not taken from the pdb file.
@@ -1095,8 +1103,8 @@ czscore          call geom_to_var(nvar,coord_exp_zs(1,1))
 c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
       if (constr_dist.gt.0) then
         call read_dist_constr
-        call hpb_partition
       endif
+      if (nhpb.gt.0) call hpb_partition
 c      write (iout,*) "After read_dist_constr nhpb",nhpb
 c      call flush(iout)
       if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
@@ -2086,38 +2094,38 @@ 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 +2140,7 @@ 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 +2151,7 @@ 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 +2206,7 @@ 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 +2215,7 @@ 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 +2227,17 @@ 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')