From 1665aaef46e1bf85eb99f709bb596ab4fcc07f59 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Fri, 25 Apr 2014 07:52:42 +0000
Subject: [PATCH] Added extra calculation of Kc from 3<=l<=6
---
src/bond.c | 29 ++++++++++++++++++++++-------
1 files changed, 22 insertions(+), 7 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index 289079a..ce255ca 100644
--- a/src/bond.c
+++ b/src/bond.c
@@ -10,30 +10,45 @@
}
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);
--
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