Fixed the homology gradient in finegrain mode

[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 60cb90b..002f211 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -543,6 +543,7 @@ 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 +814,14 @@ 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
@@ -6330,8 +6339,11 @@ 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