& ((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
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
- errmsg_count=errmsg_count+1
+ 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
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)
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
-c call enerprint(energia(0),fT)
-#endif
-#ifdef DEBUG
+ call enerprint(energia(0),fT)
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
write (iout,'(8f10.5)') (q(k,iii+1),k=1,nQ)
write (iout,'(f10.5,i10)') rmsdev,iscor
call enerprint(energia(0),fT)
+ write(liczba,'(bz,i3.3)') me
+ nazwa="test"//liczba//".pdb"
+ write (iout,*) "pdb file",nazwa
+ open (ipdb,file=nazwa,position="append")
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
+ close(ipdb)
#endif
endif
#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