Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel

[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 375fcf4..7fec1e8 100644 (file)
--- a/source/unres/src_MD/gradient_p.F
+++ b/source/unres/src_MD/gradient_p.F
@@ -8,6 +8,7 @@
       include 'COMMON.FFIELD'
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
+      include 'COMMON.SCCOR'
       external ufparm
       integer uiparm(1)
       double precision urparm(1)
@@ -263,10 +264,15 @@ C-------------------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
       include 'COMMON.TIME1'
+      include 'COMMON.SCCOR'
 c
 c This subrouting calculates total Cartesian coordinate gradient. 
 c The subroutine chainbuild_cart and energy MUST be called beforehand.
 c
+c        do i=1,nres
+c        write (iout,*) "przed sum_grad", gloc_sc(1,i,icg),gloc(i,icg)
+c        enddo
+
 #ifdef TIMING
       time00=MPI_Wtime()
 #endif
@@ -274,6 +280,9 @@ c
       call sum_gradient
 #ifdef TIMING
 #endif
+c        do i=1,nres
+c        write (iout,*) "checkgrad", gloc_sc(1,i,icg),gloc(i,icg)
+c        enddo     
 cd      write (iout,*) "After sum_gradient"
 cd      do i=1,nres-1
 cd        write (iout,*) i," gradc  ",(gradc(j,i,icg),j=1,3)
@@ -337,6 +346,7 @@ C-------------------------------------------------------------------------
       include 'COMMON.CHAIN'
       include 'COMMON.VAR'
       include 'COMMON.MD'
+      include 'COMMON.SCCOR'
 C
 C Initialize Cartesian-coordinate gradient
 C
@@ -374,6 +384,9 @@ C
           gradx(j,i,icg)=0.0d0
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
+          do intertyp=1,3
+           gloc_sc(intertyp,i,icg)=0.0d0
+          enddo
         enddo
       enddo
 C