added nanostructures energy to wham, no differs

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

diff --git a/source/wham/src-M/make_ensemble1.F b/source/wham/src-M/make_ensemble1.F
index 80538f6..403e490 100644 (file)
--- a/source/wham/src-M/make_ensemble1.F
+++ b/source/wham/src-M/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,eliptran,
+     &      escloc,eliptran,etube,
      &      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
@@ -163,6 +163,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             esccor=enetb(19,i,iparm)
             edihcnstr=enetb(20,i,iparm)
             eliptran=enetb(22,i,iparm)
+            etube=enetb(25,i,iparm)
+
 #ifdef SPLITELE
       if (shield_mode.gt.0) then
             etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
@@ -174,7 +176,7 @@ 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+wliptran*eliptran
+     &      +wbond*estr+wliptran*eliptran+wtube*etube
       else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
@@ -184,7 +186,7 @@ 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+wliptran*eliptran
+     &      +wbond*estr+wliptran*eliptran+wtube*etube
       endif
 #else
       if (shield_mode.gt.0) then
@@ -196,7 +198,7 @@ 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+wliptran*eliptran
+     &      +wbond*estr+wliptran*eliptran+wtube*etube
       else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
@@ -206,7 +208,7 @@ 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+wliptran*eliptran
+     &      +wbond*estr+wliptran*eliptran+wtube*etube
       endif
 
 #endif