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wham and cluster_wham Adam's new constr_dist multichain
[unres.git]
/
source
/
unres
/
src_MD-M
/
gradient_p.F
diff --git
a/source/unres/src_MD-M/gradient_p.F
b/source/unres/src_MD-M/gradient_p.F
index
b5ba82a
..
d0709d2
100644
(file)
--- 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
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
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
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
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()
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
#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)
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
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
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
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
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
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
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
C
C Initialize the gradient of local energy terms.
C