X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fprobabl.F;h=fa10f58aa671a5fb0ab521ae0b877a9fabf79814;hb=549a47d7bb5ff7b75c531eec0c406ae46281e1bb;hp=53735e872004bda44f0b7274354d06cc0621029a;hpb=1d0e9dcb6fac90939a171f88b44ec03c40e7d40a;p=unres.git

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 53735e8..fa10f58 100644
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -176,16 +176,20 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
 #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
-#endif
 #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),
@@ -205,7 +209,11 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
           entfac(i)=entfac_(i)
         enddo
 #endif
+<<<<<<< HEAD
 c#define DEBUG
+=======
+
+>>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
         do i=1,ncon
@@ -232,14 +240,12 @@ 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