X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgradient_p.F;h=d0709d2682616a8264f561ccb5eba2a92135b3e7;hb=82175e15828d8aa5385d50d1a140bc736afc90c3;hp=b5ba82afdb8e02533ba03d05723e4f85bc2c913e;hpb=bfd5eb568681f59f95dd537d450644f7ff82bd60;p=unres.git

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index b5ba82a..d0709d2 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -271,6 +271,13 @@ c
       time00=MPI_Wtime()
 #endif
       icg=1
+#ifdef DEBUG
+      write (iout,*) "Before sum_gradient"
+      do i=1,nres-1
+        write (iout,*) i," gradc  ",(gradc(j,i,icg),j=1,3)
+        write (iout,*) i," gradx  ",(gradx(j,i,icg),j=1,3)
+      enddo
+#endif
       call sum_gradient
 #ifdef TIMING
 #endif
@@ -292,11 +299,9 @@ c If performing constraint dynamics, add the gradients of the constraint energy
          do i=1,nres-3
            gloc(i,icg)=gloc(i,icg)+dugamma(i)
          enddo
-      write(iout,*) "TU JESTEM?"
          do i=1,nres-2
            gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
          enddo
-        write(iout,*) "TU JESTEM?"
       endif 
 #ifdef TIMING
       time01=MPI_Wtime()
@@ -310,7 +315,7 @@ cd      write(iout,*) 'calling int_to_cart'
 #ifdef DEBUG
       write (iout,*) "gcart, gxcart, gloc before int_to_cart"
 #endif
-      do i=1,nct
+      do i=0,nct
         do j=1,3
           gcart(j,i)=gradc(j,i,icg)
           gxcart(j,i)=gradx(j,i,icg)
@@ -351,7 +356,7 @@ C-------------------------------------------------------------------------
 C
 C Initialize Cartesian-coordinate gradient
 C
-      do i=1,nres
+      do i=-1,nres
 	do j=1,3
 	  gvdwx(j,i)=0.0D0
           gradx_scp(j,i)=0.0D0
@@ -367,6 +372,8 @@ C
           gel_loc_long(j,i)=0.0d0
 	  ghpbc(j,i)=0.0D0
 	  ghpbx(j,i)=0.0D0
+	  gsaxsc(j,i)=0.0D0
+	  gsaxsx(j,i)=0.0D0
           gcorr3_turn(j,i)=0.0d0
           gcorr4_turn(j,i)=0.0d0
           gradcorr(j,i)=0.0d0
@@ -383,11 +390,25 @@ C
           gradx(j,i,icg)=0.0d0
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
+          gliptranc(j,i)=0.0d0
+          gliptranx(j,i)=0.0d0
+          gradafm(j,i)=0.0d0
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo
         enddo
       enddo
+c
+c Initialize the gradients of local restraints
+c
+      do i=1,nres
+        dutheta(i)=0.0d0
+        dugamma(i)=0.0d0
+        do j=1,3
+          duscdiff(j,i)=0.0d0
+          duscdiffx(j,i)=0.0d0
+        enddo
+      enddo
 C
 C Initialize the gradient of local energy terms.
 C