X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=b76681e282b883e91981d0727d1370af7e50b223;hb=1d656a815651f26cc5ccb9ccf24d66cbbae2a048;hp=002f211b43fbd6eb4c9d219f8d0aefcf8a56ee09;hpb=aa4540154949fdfc9ab63442eb6fea09d6c589ad;p=unres.git

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 002f211..b76681e 100644
--- 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 +6038,8 @@ 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
+c           write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
+           if(.not.l_homo(k,ii)) cycle
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c
@@ -6062,6 +6072,7 @@ c        write (iout,* )"min_odl",min_odl
 c Nie wiem po co to liczycie jeszcze raz!
 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
 c     &              (2*(sigma_odl(i,j,k))**2))
+           if(.not.l_homo(k,ii)) cycle
            if (waga_dist.ge.0.0d0) then
 c
 c          For Gaussian-type Urestr
@@ -6111,6 +6122,7 @@ c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
 c     &           *waga_dist)+min_odl
 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
 c
+         if(.not.l_homo(k,ii)) cycle
          if (waga_dist.ge.0.0d0) then
 c          For Gaussian-type Urestr
 c
@@ -6335,9 +6347,6 @@ 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