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neighbourk fix
author
hackbard
<hackbard>
Thu, 30 Nov 2006 18:53:28 +0000
(18:53 +0000)
committer
hackbard
<hackbard>
Thu, 30 Nov 2006 18:53:28 +0000
(18:53 +0000)
moldyn.c
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diff --git
a/moldyn.c
b/moldyn.c
index
ed831ae
..
815fc87
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-497,7
+497,6
@@
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell) {
count2=27;
a=nx*ny;
count2=27;
a=nx*ny;
-
cell[0]=lc->subcell[i+j*nx+k*a];
for(ci=-1;ci<=1;ci++) {
bx=0;
cell[0]=lc->subcell[i+j*nx+k*a];
for(ci=-1;ci<=1;ci++) {
bx=0;
@@
-762,8
+761,8
@@
int potential_force_calc(t_moldyn *moldyn) {
int i,j,k,count;
t_atom *atom,*btom,*ktom;
t_linkcell *lc;
int i,j,k,count;
t_atom *atom,*btom,*ktom;
t_linkcell *lc;
- t_list neighbour[27];
- t_list *this,*thisk
,*neighbourk
;
+ t_list neighbour[27]
,neighbourk[27]
;
+ t_list *this,*thisk;
u8 bc,bck;
int countn,dnlc;
u8 bc,bck;
int countn,dnlc;
@@
-824,13
+823,11
@@
int potential_force_calc(t_moldyn *moldyn) {
!(btom->attr&ATOM_ATTR_3BP))
continue;
!(btom->attr&ATOM_ATTR_3BP))
continue;
-printf("DEBUG: problem exists here ...\n");
link_cell_neighbour_index(moldyn,
(btom->r.x+moldyn->dim.x/2)/lc->x,
(btom->r.y+moldyn->dim.y/2)/lc->y,
(btom->r.z+moldyn->dim.z/2)/lc->z,
neighbourk);
link_cell_neighbour_index(moldyn,
(btom->r.x+moldyn->dim.x/2)/lc->x,
(btom->r.y+moldyn->dim.y/2)/lc->y,
(btom->r.z+moldyn->dim.z/2)/lc->z,
neighbourk);
-printf("DEBUG: as you won't see that!\n");
for(k=0;k<lc->countn;k++) {
for(k=0;k<lc->countn;k++) {