NMRpeak_partition after hpb_partition

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

diff --git a/source/unres/src_MD/gradient_p.F b/source/unres/src_MD/gradient_p.F
index 8606ba4..5a47462 100644 (file)
--- a/source/unres/src_MD/gradient_p.F
+++ b/source/unres/src_MD/gradient_p.F
@@ -288,9 +288,9 @@ c     write (iout,*) "in cartgrad before sum_: duscdiff and duscdiffx"
       do i=1,nres
          write (iout,*) i,(duscdiff(j,i),j=1,3)
          write (iout,*) i,(duscdiffx(j,i),j=1,3)
-c        write (iout,*) "nphi+i",nphi+i," gloc",gloc(nphi+i,icg)
-c        write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
-c        write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
+         write (iout,*) "nphi+i",nphi+i," gloc",gloc(nphi+i,icg)
+         write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
+         write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
       enddo
 #endif
       call sum_gradient
@@ -318,15 +318,15 @@ c If performing constraint dynamics, add the gradients of the constraint energy
         write (iout,*) i,(duscdiffx(j,i),j=1,3)
       enddo
 #endif
-c     if(usampl.and.totT.gt.eq_time) then
-      if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
+      if(usampl.and.totT.gt.eq_time) then
+c      if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
 c
 c     Setting suited bounds for HM restrs
 c
          do i=1,nct
            do j=1,3
-             gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
-             gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
+             gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)
+             gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)
            enddo
 #ifdef DEBUG
          write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
@@ -369,11 +369,13 @@ cd     &    (gxcart(j,i),j=1,3),gloc(i,icg)
 #ifdef TIMING
       time_inttocart=time_inttocart+MPI_Wtime()-time01
 #endif
-cd      write (iout,*) "gcart and gxcart after int_to_cart"
-cd      do i=0,nres-1
-cd        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
-cd     &      (gxcart(j,i),j=1,3)
-cd      enddo
+#ifdef DEBUG
+      write (iout,*) "gcart and gxcart after int_to_cart"
+      do i=0,nres-1
+        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+     &      (gxcart(j,i),j=1,3)
+      enddo
+#endif
 #ifdef TIMING
       time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 #endif
@@ -428,6 +430,12 @@ C
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo
+#ifndef DFA
+          gdfad(j,i)=0.0d0
+          gdfat(j,i)=0.0d0
+          gdfan(j,i)=0.0d0
+          gdfab(j,i)=0.0d0
+#endif
         enddo
       enddo
 c