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
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
+ dyn_ss=(index(weightcard,'DYN_SS').gt.0)
+ do i=1,maxres
+ dyn_ss_mask(i)=.false.
+ enddo
+ do i=1,maxres-1
+ do j=i+1,maxres
+ dyn_ssbond_ij(i,j)=1.0d300
+ enddo
+ enddo
+ call reada(weightcard,"HT",Ht,0.0D0)
+ if (dyn_ss) then
+ ss_depth=ebr/wsc-0.25*eps(1,1)
+ Ht=Ht/wsc-0.25*eps(1,1)
+ akcm=akcm*wstrain/wsc
+ akth=akth*wstrain/wsc
+ akct=akct*wstrain/wsc
+ v1ss=v1ss*wstrain/wsc
+ v2ss=v2ss*wstrain/wsc
+ v3ss=v3ss*wstrain/wsc
+ else
+ ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+ endif
+
if(me.eq.king.or..not.out1file) then
write (iout,*) "Parameters of the SS-bond potential:"
write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
& " AKCT",akct
write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
- write (iout,*) "EBR",ebr
+ write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
+ write (iout,*)" HT",Ht
print *,'indpdb=',indpdb,' pdbref=',pdbref
endif
if (indpdb.gt.0 .or. pdbref) then
write (iout,'(/a,i3,a)')
& 'The chain contains',ns,' disulfide-bridging cysteines.'
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
i1=ihpb(i)-nres
& ebr,forcon(i)
enddo
write (iout,'(a)')
+ endif
endif
if (i2ndstr.gt.0) call secstrp2dihc
c call geom_to_var(nvar,x)
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')
projects / unres.git / blobdiff