From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Tue, 9 May 2017 08:39:19 +0000 (+0200)
Subject: clean fix revert to previous vestion
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=d6044e422fadc338f33bb4111e4f18f00f7c7a37

clean fix revert to previous vestion
---

diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index bf493eb..dd76035 100644
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -1201,33 +1201,6 @@ 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
@@ -1265,33 +1238,33 @@ 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,