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bugfix in wham
[unres.git] / source / wham / src-M / wham_calc1.F
diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index 7c8fe50..bf493eb 100644 (file)
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -239,7 +239,7 @@ c        write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
         do iparm=1,nParmSet
 #ifdef DEBUG
           write (iout,'(2i5,21f8.2)') i,iparm,
-     &     (enetb(k,i,iparm),k=1,22)
+     &     (enetb(k,i,iparm),k=1,max_ene)
 #endif
           call restore_parm(iparm)
 #ifdef DEBUG
@@ -851,23 +851,29 @@ c        ent=-dlog(entfac(t))
      &  WHAM_COMM,IERROR)
       call MPI_Allreduce(entmax_p,entmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,
      &  WHAM_COMM,IERROR)
-      ientmax=entmax-entmin 
-      if (ientmax.gt.2000) ientmax=2000
+C      ientmax=entmax-entmin 
+C      if (ientmax.gt.2000) ientmax=2000
+      if ((-dlog(entmax)-entmin).lt.2000.0d0) then
+      ientmax=-dlog(entmax)-entmin
+      else
+       ientmax=2000
+      endif
       write (iout,*) "entmin",entmin," entmax",entmax," ientmax",ientmax
       call flush(iout)
       do t=1,scount(me1)
 c        ient=-dlog(entfac(t))-entmin
         ient=entfac(t)-entmin
-        if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
+      write (iout,*) "ient",ient,entfac(t),entmin
+C        if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
       enddo
-      call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,
-     &  MPI_SUM,WHAM_COMM,IERROR)
-      if (me1.eq.Master) then
-        write (iout,*) "Entropy histogram"
-        do i=0,ientmax
-          write(iout,'(f15.4,i10)') entmin+i,histent(i)
-        enddo
-      endif
+C      call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,
+C     &  MPI_SUM,WHAM_COMM,IERROR)
+C      if (me1.eq.Master) then
+C        write (iout,*) "Entropy histogram"
+C        do i=0,ientmax
+C          write(iout,'(f15.4,i10)') entmin+i,histent(i)
+C        enddo
+C      endif
 #else
       entmin=1.0d10
       entmax=-1.0d10
@@ -876,16 +882,19 @@ c        ient=-dlog(entfac(t))-entmin
         if (ent.lt.entmin) entmin=ent
         if (ent.gt.entmax) entmax=ent
       enddo
+      if ((-dlog(entmax)-entmin).lt.2000.0d0) then
       ientmax=-dlog(entmax)-entmin
-      if (ientmax.gt.2000) ientmax=2000
-      do t=1,ntot(islice)
-        ient=entfac(t)-entmin
-        if (ient.le.2000) histent(ient)=histent(ient)+1
-      enddo
-      write (iout,*) "Entropy histogram"
-      do i=0,ientmax
-        write(iout,'(2f15.4)') entmin+i,histent(i)
-      enddo
+      else
+       ientmax=2000
+      endif
+C      do t=1,ntot(islice)
+C        ient=entfac(t)-entmin
+C        if (ient.le.2000) histent(ient)=histent(ient)+1
+C      enddo
+C      write (iout,*) "Entropy histogram"
+C      do i=0,ientmax
+C        write(iout,'(2f15.4)') entmin+i,histent(i)
+C      enddo
 #endif
       
 #ifdef MPI
@@ -967,8 +976,8 @@ c          write (iout,'(2i5,20f8.2)') t,t,(enetb(k,t,iparm),k=1,18)
           esccor=enetb(19,t,iparm)
           edihcnstr=enetb(20,t,iparm)
 C          edihcnstr=0.0d0
-          eliptran=enetb(22,i,iparm)
-            etube=enetb(25,i,iparm)
+          eliptran=enetb(22,t,iparm)
+            etube=enetb(25,t,iparm)
 
           do k=0,nGridT
             betaT=startGridT+k*delta_T
@@ -1192,6 +1201,34 @@ C     &            +ftprim(6)*evdw_t
        endif
 
 #endif
+#ifdef MPI
+          do ib=1,nT_h(iparm)
+            potEmin=potEmin_all(ib,iparm)
+            expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+            hfin_p(ind,ib)=hfin_p(ind,ib)+
+     &       dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+             if (rmsrgymap) then
+               indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
+               indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
+               hrmsrgy_p(indrgy,indrms,ib)=
+     &           hrmsrgy_p(indrgy,indrms,ib)+expfac
+             endif
+          enddo
+#else
+          do ib=1,nT_h(iparm)
+            potEmin=potEmin_all(ib,iparm)
+            expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+            hfin(ind,ib)=hfin(ind,ib)+
+     &       dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+             if (rmsrgymap) then
+               indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
+               indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
+               hrmsrgy(indrgy,indrms,ib)=
+     &           hrmsrgy(indrgy,indrms,ib)+expfac
+             endif
+          enddo
+#endif
+
             weight=dexp(-betaT*(etot-potEmin)+entfac(t))
 #ifdef DEBUG
             write (iout,*) "iparm",iparm," t",t," betaT",betaT,
@@ -1228,33 +1265,33 @@ C     &            +ftprim(6)*evdw_t
             if (indE.gt.upindE_p) upindE_p=indE
             histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
           endif
-#ifdef MPI
-          do ib=1,nT_h(iparm)
-            potEmin=potEmin_all(ib,iparm)
-            expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
-            hfin_p(ind,ib)=hfin_p(ind,ib)+
-     &       dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
-             if (rmsrgymap) then
-               indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) 
-               indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
-               hrmsrgy_p(indrgy,indrms,ib)=
-     &           hrmsrgy_p(indrgy,indrms,ib)+expfac
-             endif
-          enddo
-#else
-          do ib=1,nT_h(iparm)
-            potEmin=potEmin_all(ib,iparm)
-            expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
-            hfin(ind,ib)=hfin(ind,ib)+
-     &       dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
-             if (rmsrgymap) then
-               indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
-               indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
-               hrmsrgy(indrgy,indrms,ib)=
-     &           hrmsrgy(indrgy,indrms,ib)+expfac
-             endif
-          enddo
-#endif
+!#ifdef MPI
+!          do ib=1,nT_h(iparm)
+!            potEmin=potEmin_all(ib,iparm)
+!            expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+!            hfin_p(ind,ib)=hfin_p(ind,ib)+
+!     &       dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+!             if (rmsrgymap) then
+!               indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) 
+!               indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
+!               hrmsrgy_p(indrgy,indrms,ib)=
+!     &           hrmsrgy_p(indrgy,indrms,ib)+expfac
+!             endif
+!          enddo
+!#else
+!          do ib=1,nT_h(iparm)
+!            potEmin=potEmin_all(ib,iparm)
+!            expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+!            hfin(ind,ib)=hfin(ind,ib)+
+!     &       dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+!             if (rmsrgymap) then
+!               indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
+!               indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
+!               hrmsrgy(indrgy,indrms,ib)=
+!     &           hrmsrgy(indrgy,indrms,ib)+expfac
+!             endif
+!          enddo
+!#endif
         enddo ! t
         do ib=1,nT_h(iparm)
           if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,
UNRESPACK 3.x