Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / wham / io_database.F90

diff --git a/source/wham/io_database.F90 b/source/wham/io_database.F90
index 81cd3f3..94a2957 100644 (file)
--- a/source/wham/io_database.F90
+++ b/source/wham/io_database.F90
@@ -442,7 +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
@@ -543,6 +543,7 @@ write(iout,*) "end of read database"
 #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)
@@ -916,7 +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"
@@ -954,13 +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
@@ -1041,12 +1045,14 @@ write(iout,*) "end of read database"
         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),&
@@ -1063,14 +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),&
@@ -1087,6 +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
@@ -1168,9 +1185,9 @@ write(iout,*) "end of read database"
               nss,(ihpb(k),jhpb(k),k=1,nss),&
               eini,efree,rmsdev,iscor
           endif
-           print *,"before cxwrite"
+!           print *,"before cxwrite"
           if(cxfile)call cxwrite(ixdrf,csingle,eini,efree,rmsdev,iscor)
-          print *,"after cxwrite"
+!          print *,"after cxwrite"
 #ifdef DEBUG
           do k=1,2*nres
             do l=1,3
@@ -1268,24 +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
@@ -1307,7 +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)
@@ -1475,6 +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