- /* analyzing ... */
- for(i=0;i<moldyn.count;i++) {
- itom=&(moldyn.atom[i]);
- link_cell_neighbour_index(&moldyn,
- (itom->r.x+moldyn.dim.x/2)/lc->x,
- (itom->r.y+moldyn.dim.y/2)/lc->y,
- (itom->r.z+moldyn.dim.z/2)/lc->z,
- n);
- for(j=0;j<27;j++) {
- this=&(n[j]);
- list_reset_f(this);
-
- if(this->start==NULL)
- continue;
-
- do {
-
- jtom=this->current->data;
-
- if(jtom<itom)
- continue;
-
- switch(argv[2][0]) {
- case 'a':
- if(itom->brand!=0)
- continue;
- if(jtom->brand!=0)
- continue;
- break;
- case 'b':
- if(itom->brand!=1)
- continue;
- if(jtom->brand!=1)
- continue;
- break;
- default:
- if(itom->brand==jtom->brand)
- continue;
- break;
- }
-
- v3_sub(&dist,&(itom->r),&(jtom->r));
- check_per_bound(&moldyn,&dist);
- d=v3_norm(&dist);
-
- if((d<=bondlen+bondpm)&(d>=bondlen-bondpm)) {
-
- printf(" # atoms %d/%d %d/%d - %f\n",
- itom->tag,itom->brand,
- jtom->tag,jtom->brand,d);
-
- }
-
- } while(list_next_f(this)!=L_NO_NEXT_ELEMENT);
- }
- }