print *,"Calling cxread"
call cxread(nazwa,ii,jj,kk,ll,mm,iR,ib,iparm,&
*1111)
+ print *,"after call cxread"
write(iout,*)"after call cxread"
close(ientout)
write (iout,*) "exit cxread"
! rtime=0.0d0
! rpotE=0.0d0
! rt_bath=0.0d0
-
+ rmsdev=0.0d0
call set_slices(is,ie,ts,te,iR,ib,iparm)
nprop_prev=0
do i=1,nQ
enddo
#else
call xdrffloat(ixdrf, rtime, iret)
+ print *,"rtime",rtime," iret",iret !d
call xdrffloat(ixdrf, rpotE, iret)
! write (iout,*) "rpotE",rpotE," iret",iret !d
- call flush(iout)
+! call flush(iout)
call xdrffloat(ixdrf, ruconst, iret)
call xdrffloat(ixdrf, rt_bath, iret)
call xdrfint(ixdrf, nss, iret)
+ print *,"nss",nss
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
call xdrffloat(ixdrf, rprop(i), iret)
enddo
#endif
+ print *,"iret",iret
if (iret.eq.0) exit
itraj=mod(it,totraj(iR,iparm))
!#define DEBUG
#if (defined(AIX) && !defined(JUBL))
call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
#else
+ print *,"before xdrf3dcoord"
call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+ print *,"after xdrf3dcoord", iret
#endif
#ifdef DEBUG
write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,2*nres+2)
" conformations stored so far, slice",islice
enddo
call flush(iout)
+ print *,"before cxread return"
!#undef DEBUG
return
end subroutine cxread
use geometry_data
use control_data, only:indpdb
use w_compar_data
- use conform_compar, only:conf_compar
+ use conform_compar, only:conf_compar,rmsnat,qwolynes
+ use energy_data, only:icont,ncont,nnt,nct,maxcont!,&
! implicit none
! include "DIMENSIONS"
! include "DIMENSIONS.ZSCOPT"
integer :: i,itj,ii,iii,j,k,l
integer :: ixdrf,iret
integer :: iscor,islice
- real(kind=8) :: rmsdev,efree,eini
+ real(kind=8) :: rmsdev,efree,eini,qnat2
real(kind=4) :: csingle(3,nres*2)
real(kind=8) :: energ
+
! integer ilen,iroof
! external ilen,iroof
integer :: ir,ib,iparm
integer :: isecstr(nres)
+ logical :: test
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
write (iout,*) "bprotfile_temp ",bprotfile_temp
write (licz,'(bz,i3.3)') myparm
bxname = prefix(:ilen(prefix))//liczba//"_par"//licz//".bx"
endif
+ print *,bxname
open (ientin,file=bxname,status="unknown",&
form="unformatted",access="direct",recl=lenrec1)
endif
endif
!el endif
#endif
+ print *,indpdb
if (indpdb.gt.0) then
if (nslice.eq.1) then
#ifdef MPI
statname=prefix(:ilen(prefix))//'_par'//licz//'_'// &
pot(:ilen(pot))//liczba//'.stat'
endif
-
+ print *,statname
#else
statname=prefix(:ilen(prefix))//'_'//pot(:ilen(pot))//'.stat'
#endif
//"_slice_"//licz2//'.stat'
#endif
endif
+ print *,istat,statname
open(istat,file=statname,status="unknown")
endif
-
+ print *,"Tu dochodze"
+ print *,scount(me)
#ifdef MPI
do i=1,scount(me)
#else
do i=1,ntot(islice)
#endif
+ print *,"before ientout read"
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),&
! write (iout,*) "Calling conf_compar",i
! call flush(iout)
anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
+ print *,"before conf_compar"
if (indpdb.gt.0) then
- call conf_compar(i,.false.,.true.)
+ print *,"just before conf_compar",i
+ print *,icont,ncont,nnt,nct,"maxcont",maxcont
+ test=.false.
+! call conf_compar(i,.false.,.true.)
+! call conf_compar(i)
+! call rmsnat(i)
+ rms_nat=rmsnat(i)
+ qnat2=qwolynes(0,0)
+ print *,"just after conf_compar"
! else
! call elecont(.false.,ncont,icont,nnt,nct)
! call secondary2(.false.,.false.,ncont,icont,isecstr)
endif
! write (iout,*) "Exit conf_compar",i
! call flush(iout)
+ print *,"before ientin"
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),&
close(istat)
if (bxfile .or. cxfile .or. ensembles.gt.0) close(ientin)
#ifdef MPI
+ print *,"before MPI_barrier"
call MPI_Barrier(WHAM_COMM,IERROR)
if (me.ne.Master .or. .not.bxfile .and. .not. cxfile &
.and. ensembles.eq.0) return
nss,(ihpb(k),jhpb(k),k=1,nss),&
eini,efree,rmsdev,iscor
endif
+! print *,"before cxwrite"
if(cxfile)call cxwrite(ixdrf,csingle,eini,efree,rmsdev,iscor)
+! print *,"after cxwrite"
#ifdef DEBUG
do k=1,2*nres
do l=1,3
! write (iout,*) "xdrf3dfcoord"
! call flush(iout)
call xdrfint_(ixdrf, nss, iret)
+ write (iout,*) "iret",iret
+ write (iout,*) "nss",nss,i,"TUTU"
do j=1,nss
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+ write(iout,*), ihpb(j),jhpb(j),"TUTU"
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
+ write(iout,*) "TUTU", eini
+ write(iout,*) "TUTU", efree
call xdrffloat_(ixdrf,real(rmsdev),iret)
call xdrfint_(ixdrf,iscor,iret)
#else
call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+ write (iout,*) "iret",iret
+ write (iout,*) "nss",nss,i,"TUTU"
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+ write(iout,*), ihpb(j),jhpb(j),"TUTU"
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)
+ write(iout,*) "TUTU", eini
+ write(iout,*) "TUTU", efree
call xdrffloat(ixdrf,real(rmsdev),iret)
call xdrfint(ixdrf,iscor,iret)
#endif
integer :: islice,iR,ib,iparm
integer :: is(MaxSlice),ie(MaxSlice),nrec_slice
real(kind=8) :: ts(MaxSlice),te(MaxSlice),time_slice
-
+ time_slice=0
do islice=1,nslice
if (time_end_collect(iR,ib,iparm).ge.1.0d10) then
ts(islice)=time_start_collect(iR,ib,iparm)
endif
enddo
do j=3,nres
+ mnum=molnum(j)
+ itj=itype(j,mnum)
+ if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (itype(j-1,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (itype(j-2,mnum).eq.ntyp1_molec(mnum)) cycle
if (theta(j).le.0.0d0) then
if (iprint.gt.0) &
write (iout,*) "Zero theta angle(s) in conformation",ii
projects / unres4.git / blobdiff