Mergowanie adasko do bartek

[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 8f70874..c15396a 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -138,7 +138,7 @@ C Set up the time limit (caution! The time must be input in minutes!)
       call readi(controlcard,'MAXGEN',maxgen,10000)
       call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
       call readi(controlcard,"KDIAG",kdiag,0)
-      call readi(controlcard,"RESCALE_MODE",rescale_mode,1)
+      call readi(controlcard,"RESCALE_MODE",rescale_mode,2)
       if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
      & write (iout,*) "RESCALE_MODE",rescale_mode
       split_ene=index(controlcard,'SPLIT_ENE').gt.0
@@ -940,9 +940,9 @@ 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
@@ -1005,8 +1005,8 @@ 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
@@ -1098,7 +1098,7 @@ c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
         call hpb_partition
       endif
 c      write (iout,*) "After read_dist_constr nhpb",nhpb
-      call flush(iout)
+c      call flush(iout)
       if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
      &    .and. modecalc.ne.8 .and. modecalc.ne.9 .and. 
      &    modecalc.ne.10) then
@@ -1813,6 +1813,9 @@ c----------------------------------------------------------------------------
       call readi(minimcard,'MINFUN',minfun,maxmin)
       call reada(minimcard,'TOLF',tolf,1.0D-2)
       call reada(minimcard,'RTOLF',rtolf,1.0D-4)
+      print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
+      print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
+      print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
       write (iout,'(/80(1h*)/20x,a/80(1h*))') 
      &         'Options in energy minimization:'
       write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
@@ -2083,38 +2086,38 @@ 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
@@ -2129,7 +2132,7 @@ 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)
@@ -2140,7 +2143,7 @@ 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
@@ -2195,6 +2198,7 @@ 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
@@ -2203,6 +2207,7 @@ 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')
@@ -2214,14 +2219,17 @@ 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')