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
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
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
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)
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)')
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
#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)
#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
#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
& 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')
#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')