| commit | author | age | ||
| 7f6076 | 1 | /* vim: set ts=4 sts=4 sw=4 noet : */ |
| d7639a | 2 | #include<stdlib.h> |
| SP | 3 | #include "general.h" |
| a10dd5 | 4 | #include "vertex.h" |
| d7639a | 5 | |
| a10dd5 | 6 | ts_bond_list *init_bond_list(){ |
| SP | 7 | ts_bond_list *blist=(ts_bond_list *)malloc(sizeof(ts_bond_list)); |
| d7639a | 8 | blist->n=0; |
| SP | 9 | blist->bond=NULL; |
| a10dd5 | 10 | return blist; |
| d7639a | 11 | } |
| SP | 12 | |
| a10dd5 | 13 | ts_bond *bond_add(ts_bond_list *blist, ts_vertex *vtx1, ts_vertex *vtx2){ |
| b01cc1 | 14 | ts_uint i; |
| a10dd5 | 15 | /* no vertices must be null! */ |
| SP | 16 | if(vtx1==NULL || vtx2==NULL) return NULL; |
| b01cc1 | 17 | /* Verify if the bond already exists... Don't do multiple bonds */ |
| SP | 18 | for(i=0;i<blist->n;i++){ |
| e016c4 | 19 | if((blist->bond[i]->vtx1==vtx1 || blist->bond[i]->vtx1==vtx2) |
| SP | 20 | &&(blist->bond[i]->vtx2==vtx1 || blist->bond[i]->vtx2==vtx2)) |
| b01cc1 | 21 | return blist->bond[i]; |
| SP | 22 | } |
| d7639a | 23 | blist->n++; |
| a10dd5 | 24 | blist->bond=(ts_bond **)realloc(blist->bond,blist->n*sizeof(ts_bond *)); |
| SP | 25 | if(blist->bond==NULL) fatal("Cannot reallocate memory for additional **ts_bond.",100); |
| 26 | blist->bond[blist->n-1]=(ts_bond *)malloc(sizeof(ts_bond)); | |
| 27 | if(blist->bond[blist->n-1]==NULL) fatal("Cannot allocate memory for additional *ts_bond.",100); | |
| 28 | ||
| 29 | //NOW insert vertices into data! | |
| e016c4 | 30 | blist->bond[blist->n - 1]->vtx1=vtx1; |
| SP | 31 | blist->bond[blist->n - 1]->vtx2=vtx2; |
| a63f17 | 32 | blist->bond[blist->n - 1]->tainted=0; |
| 3c1ac1 | 33 | blist->bond[blist->n - 1]->idx=blist->n-1; |
| a10dd5 | 34 | //Should we calculate bond length NOW? |
| SP | 35 | |
| 36 | return blist->bond[blist->n-1]; | |
| d7639a | 37 | } |
| SP | 38 | |
| 58230a | 39 | |
| M | 40 | ts_bool bond_vector(ts_bond *bond){ |
| 41 | ||
| bcf455 | 42 | bond->x = bond->vtx1->x - bond->vtx2->x; |
| M | 43 | bond->y = bond->vtx1->y - bond->vtx2->y; |
| 44 | bond->z = bond->vtx1->z - bond->vtx2->z; | |
| 58230a | 45 | |
| M | 46 | return TS_SUCCESS; |
| 47 | } | |
| 48 | ||
| 49 | ||
| 7d84ef | 50 | ts_bool bond_get_edge_vector(ts_double *vector, ts_bond *bond, ts_vertex *vtx){ |
| SP | 51 | if(vtx==bond->vtx2){ |
| 52 | vector[0]=bond->x; | |
| 53 | vector[1]=bond->y; | |
| 54 | vector[2]=bond->z; | |
| 55 | } else { | |
| 56 | vector[0]=-bond->x; | |
| 57 | vector[1]=-bond->y; | |
| 58 | vector[2]=-bond->z; | |
| 59 | } | |
| 60 | return TS_SUCCESS; | |
| 61 | } | |
| 62 | ||
| d7639a | 63 | ts_bool bond_list_free(ts_bond_list *blist){ |
| a10dd5 | 64 | ts_uint i; |
| SP | 65 | for(i=0;i<blist->n;i++){ |
| 66 | free(blist->bond[i]); | |
| 67 | } | |
| d7639a | 68 | free(blist->bond); |
| a10dd5 | 69 | free(blist); |
| d7639a | 70 | return TS_SUCCESS; |
| SP | 71 | } |
