read2sigma in wham and cluster_wham

[unres.git] / source / wham / src / make_ensemble1.F

diff --git a/source/wham/src/make_ensemble1.F b/source/wham/src/make_ensemble1.F
index e7e68de..fd548fc 100644 (file)
--- a/source/wham/src/make_ensemble1.F
+++ b/source/wham/src/make_ensemble1.F
@@ -25,7 +25,8 @@
       double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
      &      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
@@ -163,6 +164,10 @@ 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)
+            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
@@ -175,6 +180,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +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
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
@@ -185,6 +192,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +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
+     &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #endif
 #ifdef MPI
             Fdimless_(i)=