X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fmake_ensemble1.F;h=87eb215969fffe3cb34c9a88f5ebb5e5014f62e8;hb=1d656a815651f26cc5ccb9ccf24d66cbbae2a048;hp=e9c07541e7cbd39f83d857674b918d6f3671ccf7;hpb=56b6e687a929b4935fe39b4abd8beb4e05265199;p=unres.git

diff --git a/source/wham/src/make_ensemble1.F b/source/wham/src/make_ensemble1.F
index e9c0754..87eb215 100644
--- a/source/wham/src/make_ensemble1.F
+++ b/source/wham/src/make_ensemble1.F
@@ -23,7 +23,7 @@
       double precision fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,
      &  eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
       double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
-     &      escloc,
+     &      escloc,ehomology_constr,
      &      ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
      &      eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt
       integer i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
@@ -162,6 +162,9 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             estr=enetb(18,i,iparm)
             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(homol_nset)*ehomology_constr
 #ifdef SPLITELE
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
@@ -171,7 +174,7 @@ 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
+     &      +wbond*estr+ehomology_constr
 #else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
@@ -181,7 +184,7 @@ 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
+     &      +wbond*estr+ehomology_constr
 #endif
 #ifdef MPI
             Fdimless(i)=