neighbourk fix

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;
 
-
        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;
-       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;
 
@@ -824,13 +823,11 @@ int potential_force_calc(t_moldyn *moldyn) {
                                           !(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);
-printf("DEBUG: as you won't see that!\n");
 
                                        for(k=0;k<lc->countn;k++) {