+int pair_correlation_init(t_moldyn *moldyn,double dr) {
+
+
+ return 0;
+}
+
+int calculate_pair_correlation(t_moldyn *moldyn,double dr) {
+
+ int slots;
+ int *stat;
+ int i;
+ t_linkcell *lc;
+ t_list neighbour[27];
+ t_atom *itom,*jtom;
+ t_list *this;
+
+ lc=&(moldyn->lc);
+
+ slots=(int)(moldyn->cutoff/dr);
+
+ stat=(int *)malloc(3*slots*sizeof(int));
+ if(stat==NULL) {
+ perror("[moldyn] pair correlation malloc");
+ return -1;
+ }
+
+ link_cell_init(moldyn,VERBOSE);
+
+ for(i=0;i<lc->cells;i++) {
+ /* check for atoms */
+ itom=lc->subcell[i].current->data;
+ if(itom==NULL)
+ continue;
+
+ /* pick first atom and do neighbour indexing */
+ link_cell_neighbour_index(moldyn,
+ (itom->r.x+moldyn->dim.x/2)/lc->x,
+ (itom->r.y+moldyn->dim.y/2)/lc->x,
+ (itom->r.z+moldyn->dim.z/2)/lc->x,
+ neighbour);
+
+ /* calculation of g(r) */
+ do {
+ itom=lc->subcell[i].current->data;
+// GO ON HERE ...
+ } while(list_next_f(this)!=L_NO_NEXT_ELEMENT););
+
+ }
+
+ link_cell_shutdown(moldyn);
+
+ return 0;
+}
+