include 'DIMENSIONS.FREE'
integer MaxTraj
parameter (MaxTraj=2050)
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
integer is(MaxSlice),ie(MaxSlice),nrec_slice
double precision ts(MaxSlice),te(MaxSlice),time_slice
integer slice
+ logical conf_check
call set_slices(is,ie,ts,te,iR,ib,iparm)
do i=1,nQ
do while (iret.gt.0)
#if (defined(AIX) && !defined(JUBL))
+#ifdef DEBUG
+ write (iout,*) "ii",ii," itraj",itraj," it",it
+#endif
call xdrffloat_(ixdrf, rtime, iret)
-c print *,"rtime",rtime," iret",iret
call xdrffloat_(ixdrf, rpotE, iret)
-c write (iout,*) "rpotE",rpotE," iret",iret
+#ifdef DEBUG
+ write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
+#endif
call flush(iout)
call xdrffloat_(ixdrf, ruconst, iret)
call xdrffloat_(ixdrf, rt_bath, iret)
call xdrfint_(ixdrf, nss, iret)
+#ifdef DEBUG
+ write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
+#endif
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint_(ixdrf, idssb(j), iret)
+ call xdrfint_(ixdrf, jdssb(j), iret)
+ idssb(j)=idssb(j)-nres
+ jdssb(j)=jdssb(j)-nres
+ else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nprop, iret)
+ if (umbrella(iparm) .or. homol_nset.gt.1 .or. read_iset(iparm)
+ & .or. hamil_rep)
+ & call xdrfint(ixdrf, iset, iret)
do i=1,nprop
call xdrffloat_(ixdrf, rprop(i), iret)
enddo
#else
+#ifdef DEBUG
+ write (iout,*) "ii",ii," itraj",itraj," it",it
+#endif
call xdrffloat(ixdrf, rtime, iret)
call xdrffloat(ixdrf, rpotE, iret)
-c write (iout,*) "rpotE",rpotE," iret",iret
+#ifdef DEBUG
+ write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
+#endif
call flush(iout)
call xdrffloat(ixdrf, ruconst, iret)
call xdrffloat(ixdrf, rt_bath, iret)
call xdrfint(ixdrf, nss, iret)
+#ifdef DEBUG
+ write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
+#endif
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
+cc idssb(j)=idssb(j)-nres
+cc jdssb(j)=jdssb(j)-nres
+cc write(iout,*) idssb(j),jdssb(j)
+ else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nprop, iret)
c write (iout,*) "nprop",nprop
+ if (it.gt.0 .and. nprop.ne.nprop_prev) then
+ write (iout,*) "Warning previous nprop",nprop_prev,
+ & " current",nprop
+ nprop=nprop_prev
+ else
+ nprop_prev=nprop
+ endif
call flush(iout)
+ if (umbrella(iparm) .or. homol_nset.gt.1 .or. read_iset(iparm)
+ & .or. hamil_rep)
+ & call xdrfint(ixdrf, iset, iret)
do i=1,nprop
call xdrffloat(ixdrf, rprop(i), iret)
enddo
#endif
if (iret.eq.0) exit
itraj=mod(it,totraj(iR,iparm))
-#ifdef DEBUG
- write (iout,*) "ii",ii," itraj",itraj
-#endif
+ if (iset.eq.0) iset = 1
call flush(iout)
it=it+1
if (itraj.gt.ntraj) ntraj=itraj
nstep(itraj)=nstep(itraj)+1
+c rprop(2)=dsqrt(rprop(2))
+c rprop(3)=dsqrt(rprop(3))
#ifdef DEBUG
+ write (iout,*) "umbrella ",umbrella
write (iout,*) rtime,rpotE,rt_bath,nss,
& (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
+ write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
call flush(iout)
#endif
prec=10000.0
c write (iout,*) "islice",islice
c call flush(iout)
- if (islice.gt.0 .and. islice.le.nslice) then
+ do i=1,nres
+ do j=1,3
+ c(j,i)=xoord(j,i)
+ enddo
+ enddo
+ do i=1,nct-nnt+1
+ do j=1,3
+ c(j,i+nres+nnt-1)=xoord(j,i+nres)
+ enddo
+ enddo
+
+ if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
+ & .or. iset.eq.myparm)) then
ii=ii+1
kk(islice)=kk(islice)+1
mm(islice)=mm(islice)+1
- if (mod(nstep(itraj),isampl(iparm)).eq.0) then
- if (replica(iparm)) then
- rt_bath=1.0d0/(rt_bath*1.987D-3)
- do i=1,nT_h(iparm)
- if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) 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/(rt_bath*1.987D-3),
- & " does not match any of the list"
- write (iout,*)
- & 1.0d0/(rt_bath*1.987D-3),
- & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
- call flush(iout)
- exit
- call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+ if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
+ & conf_check(ll(islice)+1,1)) then
+ if (replica(iparm)) then
+ rt_bath=1.0d0/(rt_bath*1.987D-3)
+ do i=1,nT_h(iparm)
+ if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
+ iib = i
+ goto 22
endif
- else
- iib = ib
- endif
+ enddo
+ 22 continue
+ if (i.gt.nT_h(iparm)) then
+ write (iout,*) "Error - temperature of conformation",
+ & ii,1.0d0/(rt_bath*1.987D-3),
+ & " does not match any of the list"
+ write (iout,*)
+ & 1.0d0/(rt_bath*1.987D-3),
+ & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
+ call flush(iout)
+c exit
+c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+ ii=ii-1
+ kk(islice)=kk(islice)-1
+ mm(islice)=mm(islice)-1
+ goto 112
+ endif
+ else
+ iib = ib
+ endif
- efree=0.0d0
- jj(islice)=jj(islice)+1
+ efree=0.0d0
+ jj(islice)=jj(islice)+1
+ if (umbrella(iparm)) then
+ snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
+ else if (hamil_rep) then
+ snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
+ else
snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
- ll(islice)=ll(islice)+1
+ endif
+ ll(islice)=ll(islice)+1
#ifdef DEBUG
- write (iout,*) "Writing conformation, record",ll(islice)
- write (iout,*) "ib",ib," iib",iib
- write (iout,*) "ntraj",ntraj," itraj",itraj,
- & " nstep",nstep(itraj)
- write (iout,*) "pote",rpotE," time",rtime
-c if (replica(iparm)) then
-c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
-c write (iout,*) "TEMP list"
-c write (iout,*)
-c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
-c endif
- 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
- call flush(iout)
+ write (iout,*) "Writing conformation, record",ll(islice)
+ write (iout,*) "ib",ib," iib",iib
+ write (iout,*) "ntraj",ntraj," itraj",itraj,
+ & " nstep",nstep(itraj)
+ write (iout,*) "pote",rpotE," time",rtime
+c if (replica(iparm)) then
+c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
+c write (iout,*) "TEMP list"
+c write (iout,*)
+c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
+c endif
+ 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
+ call flush(iout)
#endif
- 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))
- islice1=islice
- endif
+ 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))
+ islice1=islice
+ endif
+ if (umbrella(iparm) .or. homol_nset.gt.1) then
+ write(ientout,rec=ll(islice))
+ & ((xoord(l,k),l=1,3),k=1,nres),
+ & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
+ & nss,(ihpb(k),jhpb(k),k=1,nss),
+ & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
+ & iset,iib,iparm
+ else if (hamil_rep) then
+ write(ientout,rec=ll(islice))
+ & ((xoord(l,k),l=1,3),k=1,nres),
+ & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
+ & nss,(ihpb(k),jhpb(k),k=1,nss),
+ & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
+ & iR,iib,iset
+ else
write(ientout,rec=ll(islice))
& ((xoord(l,k),l=1,3),k=1,nres),
& ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
& nss,(ihpb(k),jhpb(k),k=1,nss),
& rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
& iR,iib,iparm
+ endif
#ifdef DEBUG
- do i=1,nres
- do j=1,3
- c(j,i)=xoord(j,i)
- enddo
- enddo
- do i=1,nct-nnt+1
- do j=1,3
- c(j,i+nres+nnt-1)=xoord(j,i+nres)
- 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)') (rprop(j),j=1,nQ)
- write (iout,'(16i5)') iscor
- call flush(iout)
+ write (iout,*) " constr_homology",constr_homology,
+ & " ll",ll(islice)," iset",iset
+ 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)') (rprop(j),j=1,nQ)
+ write (iout,'(16i5)') iscor
+ call flush(iout)
#endif
endif
endif
- enddo
112 continue
+
+ enddo
close(ientout)
#if (defined(AIX) && !defined(JUBL))
call xdrfclose_(ixdrf, iret)
projects / unres.git / blobdiff