X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc%2Fmake_ensemble1.F;h=fd548fc35e18726c7b5f38821ea7bb663c17763e;hb=42251e287a50083c0337e4d78b357b370f832666;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..fd548fc 100644
--- a/source/wham/src/make_ensemble1.F
+++ b/source/wham/src/make_ensemble1.F
@@ -23,9 +23,10 @@
       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
+     &      eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt,
+     &      edfadis,edfator,edfanei,edfabet
       integer i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
       double precision qfree,sumprob,eini,efree,rmsdev
       character*80 bxname
@@ -34,7 +35,7 @@
       character*5 ctemper
       integer ilen
       external ilen
-      real*4 Fdimless(MaxStr)
+      real*4 Fdimless(MaxStr),Fdimless_(MaxStr)
       double precision enepot(MaxStr)
       integer iperm(MaxStr)
       integer islice
@@ -162,6 +163,13 @@ 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)
+            edfadis=enetb(23,i,iparm)
+            edfator=enetb(24,i,iparm)
+            edfanei=enetb(25,i,iparm)
+            edfabet=enetb(26,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 +179,9 @@ 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
+     &      +wdfa_dist*edfadis
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
@@ -181,10 +191,12 @@ 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
+     &      +wdfa_dist*edfadis
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #endif
 #ifdef MPI
-            Fdimless(i)=
+            Fdimless_(i)=
      &        beta_h(ib,iparm)*etot-entfac(i)
             potE(i,iparm)=etot
 #ifdef DEBUG
@@ -198,7 +210,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
 #endif
           enddo   ! i
 #ifdef MPI
-          call MPI_Gatherv(Fdimless(1),scount(me),
+          call MPI_Gatherv(Fdimless_(1),scount(me),
      &     MPI_REAL,Fdimless(1),
      &     scount(0),idispl(0),MPI_REAL,Master,
      &     WHAM_COMM, IERROR)