X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fio_database.F90;h=94a2957b360f102d180c61b3f4c8d81c136bf12b;hb=ae2f9918e1e5f88a78cc32b1d3a7ff90dede1207;hp=c072b2aacee9196484f677c6b56b76b84c92d874;hpb=93c80ac3c004358a54976becc9578af8dbec8990;p=unres4.git diff --git a/source/wham/io_database.F90 b/source/wham/io_database.F90 index c072b2a..94a2957 100644 --- a/source/wham/io_database.F90 +++ b/source/wham/io_database.F90 @@ -201,6 +201,7 @@ 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" @@ -441,7 +442,7 @@ write(iout,*) "end of read database" ! 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 @@ -486,12 +487,14 @@ write(iout,*) "end of read database" 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) @@ -512,6 +515,7 @@ write(iout,*) "end of read database" call xdrffloat(ixdrf, rprop(i), iret) enddo #endif + print *,"iret",iret if (iret.eq.0) exit itraj=mod(it,totraj(iR,iparm)) !#define DEBUG @@ -537,7 +541,9 @@ write(iout,*) "end of read database" #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) @@ -704,6 +710,7 @@ write(iout,*) "end of read database" " conformations stored so far, slice",islice enddo call flush(iout) + print *,"before cxread return" !#undef DEBUG return end subroutine cxread @@ -910,7 +917,8 @@ write(iout,*) "end of read database" 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" @@ -948,13 +956,15 @@ write(iout,*) "end of read database" 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 @@ -973,6 +983,7 @@ write(iout,*) "end of read database" 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 @@ -1000,6 +1011,7 @@ write(iout,*) "end of read database" endif !el endif #endif + print *,indpdb if (indpdb.gt.0) then if (nslice.eq.1) then #ifdef MPI @@ -1011,7 +1023,7 @@ write(iout,*) "end of read database" statname=prefix(:ilen(prefix))//'_par'//licz//'_'// & pot(:ilen(pot))//liczba//'.stat' endif - + print *,statname #else statname=prefix(:ilen(prefix))//'_'//pot(:ilen(pot))//'.stat' #endif @@ -1030,14 +1042,17 @@ write(iout,*) "end of read database" //"_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),& @@ -1054,14 +1069,24 @@ write(iout,*) "end of read database" ! 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),& @@ -1078,6 +1103,7 @@ write(iout,*) "end of read database" 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 @@ -1159,7 +1185,9 @@ write(iout,*) "end of read database" 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 @@ -1257,24 +1285,34 @@ write(iout,*) "end of read database" ! 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 @@ -1296,7 +1334,7 @@ write(iout,*) "end of read database" 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) @@ -1464,6 +1502,11 @@ write(iout,*) "end of read database" 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