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 d9c3de2..ce5de23 100644 (file)
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -328,7 +328,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +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+ehomology_constr+wdfa_dist*edfadis
+     &      +wbond*estr+wdfa_dist*edfadis
      &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
@@ -339,7 +339,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +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+ehomology_constr+wdfa_dist*edfadis
+     &      +wbond*estr+wdfa_dist*edfadis
      &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #endif
 #ifdef DEBUG
@@ -356,6 +356,24 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             call enerprint(energia(0),fT)
             endif
 #endif
+#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
+              v(i,kk,ib,iparm)=
+     &          -beta_h(ib,iparm)*(etot+Econstr)
+#ifdef DEBUG
+              write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
+     &         etot,Econstr,v(i,kk,ib,iparm)
+#endif
+            enddo ! kk
+
+            else
+
+            etot=etot+ehomology_constr
             do kk=1,nR(ib,iparm)
               Econstr=0.0d0
               do j=1,nQ
@@ -370,6 +388,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &         etot,v(i,kk,ib,iparm)
 #endif
             enddo ! kk
+
+            endif
           enddo   ! ib
         enddo     ! iparm
       enddo       ! i
@@ -675,6 +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)
@@ -933,6 +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)