From 0dd5baa7166ab9abd7ef2d6b374e72beab03ef2a Mon Sep 17 00:00:00 2001 From: Samo Penic <samo.penic@gmail.com> Date: Tue, 11 Dec 2018 10:58:51 +0000 Subject: [PATCH] First test successful --- src/bond.c | 30 +++++++++++++++++++++++------- 1 files changed, 23 insertions(+), 7 deletions(-) diff --git a/src/bond.c b/src/bond.c index 289079a..21b7b56 100644 --- a/src/bond.c +++ b/src/bond.c @@ -1,3 +1,4 @@ +/* vim: set ts=4 sts=4 sw=4 noet : */ #include<stdlib.h> #include "general.h" #include "vertex.h" @@ -10,30 +11,45 @@ } ts_bond *bond_add(ts_bond_list *blist, ts_vertex *vtx1, ts_vertex *vtx2){ - + ts_uint i; /* no vertices must be null! */ if(vtx1==NULL || vtx2==NULL) return NULL; - /* TODO: Verify if the bond already exists... Don't do multiple bonds */ + /* Verify if the bond already exists... Don't do multiple bonds */ + for(i=0;i<blist->n;i++){ + if((blist->bond[i]->vtx1==vtx1 || blist->bond[i]->vtx1==vtx2) + &&(blist->bond[i]->vtx2==vtx1 || blist->bond[i]->vtx2==vtx2)) + return blist->bond[i]; + } blist->n++; blist->bond=(ts_bond **)realloc(blist->bond,blist->n*sizeof(ts_bond *)); if(blist->bond==NULL) fatal("Cannot reallocate memory for additional **ts_bond.",100); blist->bond[blist->n-1]=(ts_bond *)malloc(sizeof(ts_bond)); if(blist->bond[blist->n-1]==NULL) fatal("Cannot allocate memory for additional *ts_bond.",100); - blist->bond[blist->n-1]->data=(ts_bond_data *)malloc(sizeof(ts_bond_data)); //NOW insert vertices into data! - blist->bond[blist->n - 1]->data->vtx1=vtx1; - blist->bond[blist->n - 1]->data->vtx2=vtx2; - + blist->bond[blist->n - 1]->vtx1=vtx1; + blist->bond[blist->n - 1]->vtx2=vtx2; + blist->bond[blist->n - 1]->tainted=0; + blist->bond[blist->n - 1]->idx=blist->n-1; //Should we calculate bond length NOW? return blist->bond[blist->n-1]; } + +ts_bool bond_vector(ts_bond *bond){ + + bond->x = bond->vtx1->x - bond->vtx2->x; + bond->y = bond->vtx1->y - bond->vtx2->y; + bond->z = bond->vtx1->z - bond->vtx2->z; + + return TS_SUCCESS; +} + + ts_bool bond_list_free(ts_bond_list *blist){ ts_uint i; for(i=0;i<blist->n;i++){ - free(blist->bond[i]->data); free(blist->bond[i]); } free(blist->bond); -- Gitblit v1.9.3