Adam's changes from nostromo to wham with homology

[unres.git] / source / wham / src / wham_calc1.F

diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index 986f6a3..ce5de23 100644 (file)
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -356,7 +356,10 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             call enerprint(energia(0),fT)
             endif
 #endif
-            if (homol_nset.le.1) then
+#ifdef DEBUG
+            write (iout,*) "homol_nset",homol_nset,nR(ib,iparm)
+#endif
+            if (homol_nset.gt.1) then
 
             do kk=1,nR(ib,iparm)
               Econstr=waga_homology(kk)*ehomology_constr
@@ -364,7 +367,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &          -beta_h(ib,iparm)*(etot+Econstr)
 #ifdef DEBUG
               write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
-     &         etot,v(i,kk,ib,iparm)
+     &         etot,Econstr,v(i,kk,ib,iparm)
 #endif
             enddo ! kk
 
@@ -692,6 +695,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             esccor=enetb(19,i,iparm)
             edihcnstr=enetb(20,i,iparm)
             ehomology_constr=enetb(22,i,iparm)
+            if (homol_nset.gt.1) 
+     &       ehomology_constr=waga_homology(ihset)*ehomology_constr
             edfadis=enetb(23,i,iparm)
             edfator=enetb(24,i,iparm)
             edfanei=enetb(25,i,iparm)
@@ -950,6 +955,8 @@ c      write (iout,*) "me1",me1," scount",scount(me1)
           esccor=enetb(19,t,iparm)
           edihcnstr=enetb(20,t,iparm)
           ehomology_constr=enetb(22,t,iparm)
+          if (homol_nset.gt.1)
+     &       ehomology_constr=waga_homology(ihset)*ehomology_constr
           edfadis=enetb(23,t,iparm)
           edfator=enetb(24,t,iparm)
           edfanei=enetb(25,t,iparm)