double precision fT(6),quot,quotl,kfacl,kfac /2.4d0/,T0 /3.0d2/
double precision tt
integer snk_p(MaxR,MaxT_h,Max_parm)
+ integer scount_(0:MaxProcs)
logical lerr
- character*64 bprotfile_temp
+ character*128 bprotfile_temp
call opentmp(islice,ientout,bprotfile_temp)
iii=0
ii=0
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& nss,(ihpb(k),jhpb(k),k=1,nss),
& eini,efree,rmsdev,(q(j,iii+1),j=1,nQ),iR,ib,ipar
+cc write(iout,*), 'NAWEJ',i,eini
if (indpdb.gt.0) then
do k=1,nres
do l=1,3
& wtor_d,wsccor,wbond
#endif
call etotal(energia(0),fT)
-#define DEBUG
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
c write (iout,*) "ftors",ftors
c call intout
#endif
-#undef DEBUG
if (energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+ call enerprint(energia(0),fT)
+ call pdbout(iii+1,beta_h(ib,ipar),
+ & eini,energia(0),0.0d0,rmsdev)
+ write (iout,*)
+
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
do k=1,21
enetb(k,iii+1,iparm)=energia(k)
enddo
+c write(iout,*) "iCHUJ TU STRZELI",i,iii,entfac(i)
+c call enerprint(energia(0),fT)
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
121 continue
enddo
#ifdef MPI
- scount(me)=iii
+c scount(me)=iii
+ scount_(me)=iii
write (iout,*) "Me",me," scount",scount(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
- call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
+ call MPI_AllGather( scount_(me), 1, MPI_INTEGER, scount(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
indstart(0)=1
indend(0)=scount(0)
include "COMMON.PROT"
character*64 nazwa
character*80 bxname,cxname
- character*64 bprotfile_temp
+ character*128 bprotfile_temp
character*3 liczba,licz
character*2 licz2
integer i,itj,ii,iii,j,k,l
#else
do i=1,ntot(islice)
#endif
+cc if (dyn_ss) then
+cc read(ientout,rec=i,err=101)
+cc & ((csingle(l,k),l=1,3),k=1,nres),
+cc & ((csingle(l,k+nres),l=1,3),k=nnt,nct),
+cc & nss,(idssb(k),jdssb(k),k=1,nss),
+cc & eini,efree,rmsdev,(q(k,i),k=1,nQ),iR,ib,iparm
+cc idssb(k)=idssb(k)-nres
+cc jdssb(k)=jdssb(k)-nres
+cc else
read(ientout,rec=i,err=101)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& nss,(ihpb(k),jhpb(k),k=1,nss),
& eini,efree,rmsdev,(q(k,i),k=1,nQ),iR,ib,iparm
-c write (iout,*) iR,ib,iparm,eini,efree
+cc endif
+cc write (iout,*) 'CC', iR,ib,iparm,eini,efree
do j=1,2*nres
do k=1,3
c(k,j)=csingle(k,j)
iscore=0
if (indpdb.gt.0) then
call conf_compar(i,.false.,.true.)
- endif
+ endif
+c if (dyn_ss) then
if (bxfile .or.cxfile .or. ensembles.gt.0) write (ientin,rec=i)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& nss,(ihpb(k),jhpb(k),k=1,nss),
c & potE(i,iparm),-entfac(i),rms_nat,iscore
& potE(i,nparmset),-entfac(i),rms_nat,iscore
-c write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
+c else
+ if (bxfile .or.cxfile .or. ensembles.gt.0) write
+ & (ientin,rec=i)
+ & ((csingle(l,k),l=1,3),k=1,nres),
+ & ((csingle(l,k+nres),l=1,3),k=nnt,nct),
+ & nss,(ihpb(k),jhpb(k),k=1,nss),
+c & potE(i,iparm),-entfac(i),rms_nat,iscore
+ & potE(i,nparmset),-entfac(i),rms_nat,iscore
+c endif
+ write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
#ifndef MPI
if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset),
& -entfac(i),rms_nat,iscore)
c call flush(iout)
do i=indstart(j),indend(j)
iii = iii+1
+cc if (dyn_ss) then
+cc read(ientin,rec=iii,err=101)
+cc & ((csingle(l,k),l=1,3),k=1,nres),
+cc & ((csingle(l,k+nres),l=1,3),k=nnt,nct),
+cc & nss,(idssb(k),jdssb(k),k=1,nss),
+cc & eini,efree,rmsdev,iscor
+cc idssb(k)=idssb(k)-nres
+cc jdssb(k)=jdssb(k)-nres
+cc else
read(ientin,rec=iii,err=101)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& nss,(ihpb(k),jhpb(k),k=1,nss),
& eini,efree,rmsdev,iscor
+cc endif
if (bxfile .or. ensembles.gt.0) then
- write (ientout,rec=i)
+cc if (dyn_ss) then
+cc write (ientout,rec=i)
+cc & ((csingle(l,k),l=1,3),k=1,nres),
+cc & ((csingle(l,k+nres),l=1,3),k=nnt,nct),
+cc & nss,(idssb(k)+nres,jdssb(k)+nres,k=1,nss),
+cc & eini,efree,rmsdev,iscor
+cc else
+ write (ientout,rec=i)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& nss,(ihpb(k),jhpb(k),k=1,nss),
& eini,efree,rmsdev,iscor
+cc write(iout,*) "W poszukiwaniu zlotych galotow"
+cc write(iout,*) "efree=",efree,iii
+cc endif
endif
if(cxfile)call cxwrite(ixdrf,csingle,eini,efree,rmsdev,iscor)
#ifdef DEBUG
c write (iout,*) "itmp",itmp
c call flush(iout)
+c write (iout,*) "CNZ",eini,dyn_ss
#if (defined(AIX) && !defined(JUBL))
call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
c call flush(iout)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
+cc if (dyn_ss) then
+cc call xdrfint_(ixdrf, idssb(j)+nres, iret)
+cc call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+cc else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+cc endif
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
+cc if (dyn_ss) then
+cc call xdrfint(ixdrf, idssb(j), iret)
+cc call xdrfint(ixdrf, jdssb(j), iret)
+cc idssb(j)=idssb(j)-nres
+cc jdssb(j)=jdssb(j)-nres
+cc else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+cc endif
enddo
call xdrffloat(ixdrf,real(eini),iret)
- call xdrffloat(ixdrf,real(efree),iret)
+ call xdrffloat(ixdrf,real(efree),iret)
call xdrffloat(ixdrf,real(rmsdev),iret)
call xdrfint(ixdrf,iscor,iret)
#endif
projects / unres.git / blobdiff