update

[unres.git] / source / cluster / wham / src / probabl.F

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 9c21be3..bdca32a 100644 (file)
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -28,19 +28,29 @@
       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
 c      do i=1,ncon
 c        write (iout,*) i,list_conf(i)
 c      enddo
+c      do i=1,ncon
+c        write(iout,*) "entrop before", entfac(i),i
+c      enddo
+
 #ifdef MPI
       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
       call daread_ccoords(indstart(me),indend(me))
 #endif
+c      do i=1,ncon
+c        write(iout,*) "entrop after", entfac(i),i
+c      enddo
+
 c      write (iout,*) "ncon",ncon
+
       temper=1.0d0/(beta_h(ib)*1.987D-3)
 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
@@ -104,7 +114,7 @@ c        write (iout,*) "i",i," ii",ii
           totfree(i)=energia(0)
 #define DEBUG
 #ifdef DEBUG
-c          write (iout,*) i," energia",(energia(j),j=0,n_ene)
+          write (iout,*) i," energia",(energia(j),j=0,20)
           call enerprint(energia(0),ft)
           call flush(iout)
 #endif
@@ -131,6 +141,7 @@ c          write (iout,*) i," energia",(energia(j),j=0,n_ene)
         ecorr=enetb(4,i)
         ecorr5=enetb(5,i)
         ecorr6=enetb(6,i)
+cc        if (wcorr6.eq.0) ecorr6=0.0d0
         eel_loc=enetb(7,i)
         eello_turn3=enetb(8,i)
         eello_turn4=enetb(9,i)
@@ -146,7 +157,7 @@ c          write (iout,*) i," energia",(energia(j),j=0,n_ene)
 #ifdef SPLITELE
         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &  +ft(2)*wturn3*eello_turn3
      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
@@ -155,36 +166,50 @@ c          write (iout,*) i," energia",(energia(j),j=0,n_ene)
 #else
         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &  +ft(2)*wturn3*eello_turn3
      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
      &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &  +wbond*estr
 #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,*) i,ii,ib,
+        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
+c#define DEBUG
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
         do i=1,ncon
@@ -198,20 +223,21 @@ c          write (iout,*) i," energia",(energia(j),j=0,n_ene)
           write (iout,*) i,list_conf(i),fdimless(i)
         enddo
 #endif
+c#undef DEBUG
         do i=1,ncon
           totfree(i)=fdimless(i)
         enddo
         qfree=0.0d0
         do i=1,ncon
-          qfree=qfree+exp(-fdimless(i)+fdimless(1))
+          qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
         enddo
 c        write (iout,*) "qfree",qfree
         nlist=1
         sumprob=0.0
         do i=1,min0(ncon,maxstr_proc)-1 
-          sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree 
+          sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree 
 #ifdef DEBUG
-          write (iout,*) i,ib,beta_h(ib),
+          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