--- /dev/null
+ subroutine xread(nazwa,ii,jj,kk,ll,mm,iR,ib,iparm)
+ implicit none
+ include "DIMENSIONS"
+ include "DIMENSIONS.ZSCOPT"
+ include "DIMENSIONS.FREE"
+ integer MaxTraj
+ parameter (MaxTraj=2050)
+#ifdef MPI
+ include "mpif.h"
+ integer IERROR,ERRCODE,STATUS(MPI_STATUS_SIZE)
+ include "COMMON.MPI"
+#endif
+ include "COMMON.CHAIN"
+ include "COMMON.IOUNITS"
+ include "COMMON.PROTFILES"
+ include "COMMON.NAMES"
+ include "COMMON.VAR"
+ include "COMMON.GEO"
+ include "COMMON.ENEPS"
+ include "COMMON.PROT"
+ include "COMMON.INTERACT"
+ include "COMMON.FREE"
+ include "COMMON.SBRIDGE"
+ include "COMMON.OBCINKA"
+ real*4 csingle(3,maxres2)
+ character*64 nazwa,bprotfile_temp
+ integer i,j,k,l,ii,jj(maxslice),kk(maxslice),ll(maxslice),
+ & mm(maxslice)
+ integer iscor,islice,islice1,slice
+ double precision energ
+ integer ilen,iroof
+ external ilen,iroof
+ double precision rmsdev,energia(0:max_ene),efree,eini,temp
+ double precision prop(maxQ)
+ integer ntot_all(0:maxprocs-1)
+ integer iparm,ib,iib,ir,nprop,nthr
+ double precision etot,time,ts(maxslice),te(maxslice)
+ integer is(maxslice),ie(maxslice),itraj,ntraj,it,iset
+ integer nstep(0:MaxTraj-1)
+ logical lerr
+
+ call set_slices(is,ie,ts,te,iR,ib,iparm)
+ do i=1,nQ
+ prop(i)=0.0d0
+ enddo
+ do i=0,MaxTraj-1
+ nstep(i)=0
+ enddo
+ ntraj=0
+ it=0
+ islice1=1
+ call opentmp(islice1,ientout,bprotfile_temp)
+ do while (.true.)
+ if (replica(iparm)) then
+ if (hamil_rep .or. umbrella(iparm)) then
+ read (ientin,*,end=1112,err=1112) time,eini,
+ & etot,temp,nss,(ihpb(j),jhpb(j),j=1,nss),
+ & nprop,(prop(j),j=1,nprop),iset
+ else
+ read (ientin,*,end=1112,err=1112) time,eini,
+ & etot,temp,nss,(ihpb(j),jhpb(j),j=1,nss),
+ & nprop,(prop(j),j=1,nprop)
+ endif
+ temp=1.0d0/(temp*1.987D-3)
+c write (iout,*) time,eini,etot,nss,
+c & (ihpb(j),jhpb(j),j=1,nss),(prop(j),j=1,nprop)
+c call flush(iout)
+ do i=1,nT_h(iparm)
+ if (beta_h(i,iparm).eq.temp) then
+ iib = i
+ goto 22
+ endif
+ enddo
+ 22 continue
+ if (i.gt.nT_h(iparm)) then
+ write (iout,*) "Error - temperature of conformation",
+ & ii,1.0d0/(temp*1.987D-3),
+ & " does not match any of the list"
+ write (iout,*)
+ & 1.0d0/(temp*1.987D-3),
+ & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
+ call flush(iout)
+ call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+ endif
+ else
+ read (ientin,*,end=1112,err=1112) time,eini,
+ & etot,nss,(ihpb(j),jhpb(j),j=1,nss),
+ & nprop,(prop(j),j=1,nprop)
+ iib = ib
+ endif
+ itraj=mod(it,totraj(iR,iparm))
+c write (*,*) "ii",ii," itraj",itraj
+c call flush(iout)
+ it=it+1
+ if (itraj.gt.ntraj) ntraj=itraj
+ nstep(itraj)=nstep(itraj)+1
+ islice=slice(nstep(itraj),time,is,ie,ts,te)
+ read (ientin,'(8f10.5)',end=1112,err=1112)
+ & ((csingle(l,k),l=1,3),k=1,nres),
+ & ((csingle(l,k+nres),l=1,3),k=nnt,nct)
+ efree=0.0d0
+ if (islice.gt.0 .and. islice.le.nslice) then
+ ii=ii+1
+ kk(islice)=kk(islice)+1
+ mm(islice)=mm(islice)+1
+ if (mod(nstep(itraj),isampl(iparm)).eq.0) then
+ jj(islice)=jj(islice)+1
+ if (hamil_rep) then
+ snk(iR,iib,iset,islice)=snk(iR,iib,iset,islice)+1
+ else if (umbrella(iparm)) then
+ snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
+ else
+ snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
+ endif
+ ll(islice)=ll(islice)+1
+c write (iout,*) ii,kk,jj,ll,eini,(prop(j),j=1,nprop)
+#ifdef DEBUG
+c write (iout,*) "Writing conformation, record",ll(islice)
+c write (iout,*) "ib",ib," iib",iib
+ if (replica(iparm)) then
+ write (iout,*) "TEMP",1.0d0/(temp*1.987D-3)
+ write (iout,*) "TEMP list"
+ write (iout,*)
+ & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
+ endif
+ call flush(iout)
+#endif
+c write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
+c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
+c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
+c call flush(iout)
+ if (islice.ne.islice1) then
+c write (iout,*) "islice",islice," islice1",islice1
+ close(ientout)
+c write (iout,*) "Closing file ",
+c & bprotfile_temp(:ilen(bprotfile_temp))
+ call opentmp(islice,ientout,bprotfile_temp)
+c write (iout,*) "Opening file ",
+c & bprotfile_temp(:ilen(bprotfile_temp))
+c call flush(iout)
+ islice1=islice
+ endif
+ write(ientout,rec=ll(islice))
+ & ((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,(prop(i),i=1,nQ),iR,iib,iparm
+#ifdef DEBUG
+ do i=1,2*nres
+ do j=1,3
+ c(j,i)=csingle(j,i)
+ enddo
+ enddo
+ call int_from_cart1(.false.)
+ write (iout,*) "Writing conformation, record",ll(islice)
+ write (iout,*) "Cartesian coordinates"
+ write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
+ write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
+ write (iout,*) "Internal coordinates"
+ write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
+ write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
+ write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
+ write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
+ write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
+ write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
+ write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
+c write (iout,'(8f10.5)') (prop(j),j=1,nQ)
+ write (iout,'(16i5)') iscor
+ call flush(iout)
+#endif
+ endif
+ endif
+ enddo
+ 1112 continue
+ close(ientout)
+ write (iout,'(i10," trajectories found in file.")') ntraj+1
+ write (iout,'(a)') "Numbers of steps in trajectories:"
+ write (iout,'(8i10)') (nstep(i),i=0,ntraj)
+ write (iout,*) ii," conformations read from file",
+ & nazwa(:ilen(nazwa))
+ write (iout,*) mm(islice)," conformations read so far, slice",
+ & islice
+ write (iout,*) ll(islice)," conformations stored so far, slice",
+ & islice
+ call flush(iout)
+ return
+ end
projects / unres.git / blobdiff