From 42190fb471120cd6aafc9227081c57f7a0aca68e Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Thu, 04 Jul 2019 20:04:10 +0000
Subject: [PATCH] Fixed the max_occupancy double -> int
---
src/bond.c | 54 ++++++++++++++++++++++++++++++++++++++++++++----------
1 files changed, 44 insertions(+), 10 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index 492ad24..21b7b56 100644
--- a/src/bond.c
+++ b/src/bond.c
@@ -1,24 +1,58 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include "general.h"
-#include<stdio.h>
+#include "vertex.h"
-ts_bool init_bond_list(ts_bond_list *blist){
+ts_bond_list *init_bond_list(){
+ ts_bond_list *blist=(ts_bond_list *)malloc(sizeof(ts_bond_list));
blist->n=0;
blist->bond=NULL;
- return TS_SUCCESS;
+ return blist;
}
-ts_bool bond_add(ts_bond_list *blist, ts_vertex *vtx1, ts_vertex *vtx2){
+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;
+ /* 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=realloc(blist->bond,blist->n*sizeof(ts_bond));
- if(blist->bond==NULL) fatal("Cannot reallocate memory for additional *ts_bond.",5);
- //NOW insert vertices!
- blist->bond[blist->n - 1].vtx1=vtx1;
- blist->bond[blist->n - 1].vtx2=vtx2;
- return TS_SUCCESS;
+ 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);
+
+ //NOW insert vertices into data!
+ 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]);
+ }
free(blist->bond);
+ free(blist);
return TS_SUCCESS;
}
--
Gitblit v1.9.3