X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=7d54a787c6396ab292d6a05e6b236f2eef21ae69;hb=a991f3a775c471c0c894f78b8b11ee8152553e30;hp=9481003c29c525adccb4e14cef889f76a0aadafe;hpb=357148eb01c1ea7e5cfd362d34f1e1ab61c8f2a8;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 9481003..7d54a78 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
@@ -543,6 +551,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.TIME1'
       include 'COMMON.MAXGRAD'
       include 'COMMON.SCCOR'
+      include 'COMMON.MD'
 #ifdef TIMING
 #ifdef MPI
       time01=MPI_Wtime()
@@ -813,6 +822,14 @@ c      enddo
 #endif
         enddo
       enddo 
+      if (constr_homology.gt.0) then
+        do i=1,nct
+          do j=1,3
+            gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
+            gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
+          enddo
+        enddo
+      endif
 #ifdef DEBUG
       write (iout,*) "gloc before adding corr"
       do i=1,4*nres
@@ -4862,8 +4879,8 @@ C
      & sinph1ph2(maxdouble,maxdouble)
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
-      write (iout,*) "EBEND ithet_start",ithet_start,
-     &     " ithet_end",ithet_end
+c      write (iout,*) "EBEND ithet_start",ithet_start,
+c     &     " ithet_end",ithet_end
       do i=ithet_start,ithet_end
         if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
      &(itype(i).eq.ntyp1)) cycle
@@ -6021,6 +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
@@ -6326,12 +6344,12 @@ 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
-        dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+        gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
+     &      +sum_sgtheta/sum_gtheta*waga_theta
      &               *waga_homology(iset)
+c        dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+c     &               *waga_homology(iset)
 c       dutheta(i)=sum_sgtheta/sum_gtheta
 c
 c       Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
@@ -6527,9 +6545,12 @@ c
      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
 c     write (iout,*) "ehomology_constr=",ehomology_constr
       endif
-c     write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
-c     write (iout,*) "ehomology_constr",ehomology_constr
-c     ehomology_constr=odleg+kat+Uconst_back
+#ifdef DEBUG
+      write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+     & "Eval",waga_theta,eval,
+     &   "Erot",waga_d,Erot
+      write (iout,*) "ehomology_constr",ehomology_constr
+#endif
       return
 c
 c FP 01/15 end