double precision rmsnat,gyrate
external rmsnat,gyrate
double precision tole /1.0d-1/
- integer i,itj,ii,iii,j,k,l,licz
+ integer i,itj,ii,iii,j,k,l,licz,scme,itmp
+ integer ires
integer ir,ib,ipar,iparm
integer iscor,islice
real*4 csingle(3,maxres2)
double precision tt
integer snk_p(MaxR,MaxT_h,Max_parm)
logical lerr
- character*64 bprotfile_temp
+ character*128 bprotfile_temp
+ integer scount_t(0:maxprocs-1)
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
+#ifdef DEBUG
+ write (iout,*) "homol_nset",homol_nset,
+ & " i",i," iR",iR," ib",ib," iset",iset
+#endif
+ if (homol_nset.gt.1) iset=iR
+#ifdef DEBUG
+ write (iout,*) "homol_nset",homol_nset,
+ & " i",i," iR",iR," ib",ib," iset",iset
+#endif
+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)
+ if (constr_homology.gt.0) energia(0)=energia(0)+
+ & waga_homology(iset)*energia(22)
+c write (iout,*) "constr_homology",constr_homology," iset",iset,
+c & " waga_homology",waga_homology(iset)
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
c write (iout,*) "ftors",ftors
-c call intout
+c write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
+c & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+c do ires=1,nres
+c write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
+c & restyp(itype(ires)),ires,(c(j,ires),j=1,3),
+c & (c(j,ires+nres),j=1,3)
+c enddo
+ call intout
#endif
- if (energia(0).ge.1.0d20) then
+ if (energia(0).ge.1.0d6) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
write (iout,*) "The Cartesian geometry is:"
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+#define DEBUG
+#ifdef DEBUG
+ call enerprint(energia(0),fT)
+#endif
+#undef DEBUG
+#ifdef DEBUG
+ write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
+ & 1.0d0/(beta_h(ib,ipar)*1.987D-3),
+ & 0,0
+ write(iout,'(8f10.5)')
+ & ((c(l,k),l=1,3),k=1,nres),
+ & ((c(l,k+nres),l=1,3),k=nnt,nct)
+ itmp=ipdb
+ ipdb=iout
+ call pdbout(iii+1,beta_h(ib,ipar),
+ & eini,energia(0),0.0d0,rmsdev)
+ write (iout,*)
+ ipdb=itmp
+#endif
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
endif
endif
potE(iii+1,iparm)=energia(0)
- do k=1,21
+ do k=1,max_ene
enetb(k,iii+1,iparm)=energia(k)
enddo
-#define DEBUG
+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
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
close(ipdb)
#endif
-#undef DEBUG
endif
enddo ! iparm
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,
+ scme = scount(me)
+ call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount_t(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
+ do k=0,nprocs-1
+ scount(k) = scount_t(k)
+ enddo
indstart(0)=1
indend(0)=scount(0)
do i=1, Nprocs-1
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 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
c write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
#ifndef MPI
if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset),
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