read2sigma supports separate domain definition in each *sco file

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 002f211..7d54a78 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -99,6 +99,12 @@ c      if (modecalc.eq.12.or.modecalc.eq.14) then
 c        call int_from_cart1(.false.)
 c      endif
 #endif     
+#ifndef DFA
+      edfadis=0.0d0
+      edfator=0.0d0
+      edfanei=0.0d0
+      edfabet=0.0d0
+#endif
 #ifdef TIMING
 #ifdef MPI
       time00=MPI_Wtime()
@@ -132,6 +138,7 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
+#ifdef DFA
 C     BARTEK for dfa test!
       if (wdfa_dist.gt.0) then 
         call edfad(edfadis)
@@ -156,6 +163,7 @@ c      print*, 'edfan is finished!', edfanei
       else
         edfabet=0
       endif
+#endif
 c      print*, 'edfab is finished!', edfabet
 cmc
 cmc Sep-06: egb takes care of dynamic ss bonds too
@@ -6030,6 +6038,7 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
          do k=1,constr_homology
+           if(.not.l_homo(k,ii)) cycle
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c
@@ -6335,9 +6344,6 @@ c
 c        sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
           sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
         enddo
-c       grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c       grad_theta3=sum_sgtheta/sum_gtheta
-c
 c       Final value of gradient using same var as in Econstr_back
         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
      &      +sum_sgtheta/sum_gtheta*waga_theta