| commit | author | age | ||
| d7639a | 1 | #include<stdlib.h> |
| SP | 2 | #include "general.h" |
| a10dd5 | 3 | #include "vertex.h" |
| d7639a | 4 | |
| a10dd5 | 5 | ts_bond_list *init_bond_list(){ |
| SP | 6 | ts_bond_list *blist=(ts_bond_list *)malloc(sizeof(ts_bond_list)); |
| d7639a | 7 | blist->n=0; |
| SP | 8 | blist->bond=NULL; |
| a10dd5 | 9 | return blist; |
| d7639a | 10 | } |
| SP | 11 | |
| a10dd5 | 12 | ts_bond *bond_add(ts_bond_list *blist, ts_vertex *vtx1, ts_vertex *vtx2){ |
| b01cc1 | 13 | ts_uint i; |
| a10dd5 | 14 | /* no vertices must be null! */ |
| SP | 15 | if(vtx1==NULL || vtx2==NULL) return NULL; |
| b01cc1 | 16 | /* Verify if the bond already exists... Don't do multiple bonds */ |
| SP | 17 | for(i=0;i<blist->n;i++){ |
| e016c4 | 18 | if((blist->bond[i]->vtx1==vtx1 || blist->bond[i]->vtx1==vtx2) |
| SP | 19 | &&(blist->bond[i]->vtx2==vtx1 || blist->bond[i]->vtx2==vtx2)) |
| b01cc1 | 20 | return blist->bond[i]; |
| SP | 21 | } |
| d7639a | 22 | blist->n++; |
| a10dd5 | 23 | blist->bond=(ts_bond **)realloc(blist->bond,blist->n*sizeof(ts_bond *)); |
| SP | 24 | if(blist->bond==NULL) fatal("Cannot reallocate memory for additional **ts_bond.",100); |
| 25 | blist->bond[blist->n-1]=(ts_bond *)malloc(sizeof(ts_bond)); | |
| 26 | if(blist->bond[blist->n-1]==NULL) fatal("Cannot allocate memory for additional *ts_bond.",100); | |
| 27 | ||
| 28 | //NOW insert vertices into data! | |
| e016c4 | 29 | blist->bond[blist->n - 1]->vtx1=vtx1; |
| SP | 30 | blist->bond[blist->n - 1]->vtx2=vtx2; |
| a63f17 | 31 | blist->bond[blist->n - 1]->tainted=0; |
| 3c1ac1 | 32 | blist->bond[blist->n - 1]->idx=blist->n-1; |
| a10dd5 | 33 | //Should we calculate bond length NOW? |
| SP | 34 | |
| 35 | return blist->bond[blist->n-1]; | |
| d7639a | 36 | } |
| SP | 37 | |
| 58230a | 38 | |
| M | 39 | ts_bool bond_vector(ts_bond *bond){ |
| 40 | ||
| bcf455 | 41 | bond->x = bond->vtx1->x - bond->vtx2->x; |
| M | 42 | bond->y = bond->vtx1->y - bond->vtx2->y; |
| 43 | bond->z = bond->vtx1->z - bond->vtx2->z; | |
| 58230a | 44 | |
| M | 45 | return TS_SUCCESS; |
| 46 | } | |
| 47 | ||
| 48 | ||
| d7639a | 49 | ts_bool bond_list_free(ts_bond_list *blist){ |
| a10dd5 | 50 | ts_uint i; |
| SP | 51 | for(i=0;i<blist->n;i++){ |
| 52 | free(blist->bond[i]); | |
| 53 | } | |
| d7639a | 54 | free(blist->bond); |
| a10dd5 | 55 | free(blist); |
| d7639a | 56 | return TS_SUCCESS; |
| SP | 57 | } |
