X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fprobabl.F;h=62da77fe1a2836aea04f5bf78487e1e8eb84fe24;hb=5303919700c65ffc77d1e57d865fdc3262d17130;hp=3071d4c3521c3dc08960637b854d905f39890ec9;hpb=357148eb01c1ea7e5cfd362d34f1e1ab61c8f2a8;p=unres.git

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 3071d4c..62da77f 100644
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -31,8 +31,9 @@
       character*5 ctemper
       integer ilen
       external ilen
-      real*4 Fdimless(maxconf)
+      real*4 Fdimless(maxconf),Fdimless_(maxconf)
       double precision energia(0:max_ene)
+      double precision totfree_(maxconf),entfac_(maxconf)
       do i=1,ncon
         list_conf(i)=i
       enddo
@@ -83,7 +84,11 @@ c      enddo
      &             dlog(dexp(quotl)+dexp(-quotl))
               enddo
 c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
-              call flush(iout)
+c#ifdef AIX
+c      call flush_(iout)
+c#else
+c      call flush(iout)
+c#endif
             endif
 
 #ifdef MPI
@@ -94,7 +99,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
         ii=i
 #endif
 c        write (iout,*) "i",i," ii",ii
-        call flush(iout)
+c        call flush(iout)
         if (ib.eq.1) then
           do j=1,nres
             do k=1,3
@@ -115,7 +120,7 @@ c        write (iout,*) "i",i," ii",ii
           call etotal(energia(0),fT)
           totfree(i)=energia(0)
 #ifdef DEBUG
-          write (iout,*) i," energia",(energia(j),j=0,20)
+          write (iout,*) "Conformation",i
           call enerprint(energia(0),ft)
       write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
      & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
@@ -125,8 +130,8 @@ c        write (iout,*) "i",i," ii",ii
      &    (c(j,ires+nres),j=1,3)
       enddo
 
-          call intout
-          call flush(iout)
+c          call intout
+c          call flush(iout)
 #endif
           do k=1,max_ene
             enetb(k,i)=energia(k)
@@ -189,30 +194,43 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
      &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
      &  +wbond*estr+ehomology_constr
 #endif
+#ifdef MPI
+        Fdimless_(i)=beta_h(ib)*etot+entfac(ii)
+        totfree_(i)=etot
+#ifdef DEBUG
+        write (iout,*) "etrop", i,ii,ib,
+     &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
+     &   entfac(ii),Fdimless_(i)
+#endif
+#else
         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
         totfree(i)=etot
 #ifdef DEBUG
-        
         write (iout,*) "etrop", i,ii,ib,
      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
      &   entfac(ii),Fdimless(i)
 #endif
+#endif
       enddo   ! i
 #ifdef MPI
-      call MPI_Gatherv(Fdimless(1),scount(me),
+      call MPI_Gatherv(Fdimless_(1),scount(me),
      & MPI_REAL,Fdimless(1),
      & scount(0),idispl(0),MPI_REAL,Master,
      & MPI_COMM_WORLD, IERROR)
-      call MPI_Gatherv(totfree(1),scount(me),
+      call MPI_Gatherv(totfree_(1),scount(me),
      & MPI_DOUBLE_PRECISION,totfree(1),
      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
      & MPI_COMM_WORLD, IERROR)
       call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
-     & MPI_DOUBLE_PRECISION,entfac(1),
+     & MPI_DOUBLE_PRECISION,entfac_(1),
      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
      & MPI_COMM_WORLD, IERROR)
       if (me.eq.Master) then
+        do i=1,ncon
+          entfac(i)=entfac_(i)
+        enddo
 #endif
+
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
         do i=1,ncon
@@ -238,14 +256,12 @@ c        write (iout,*) "qfree",qfree
         sumprob=0.0
         do i=1,min0(ncon,maxstr_proc)-1 
           sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree 
-c#define DEBUG
 #ifdef DEBUG
           write (iout,*) 'i=',i,ib,beta_h(ib),
      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
      &     totfree(list_conf(i)),
      &     -entfac(list_conf(i)),fdimless(i),sumprob
 #endif
-c#undef DEBUG
           if (sumprob.gt.prob_limit) goto 122
 c          if (sumprob.gt.1.00d0) goto 122
           nlist=nlist+1