From 3197854e89eb9ffe5ff3137e274d16806c2028a5 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Tue, 27 Jul 2021 12:51:09 +0000
Subject: [PATCH] Found one bug in the code when calculating mprod. Fixed.
---
src/bond.c | 65 ++++++++++++++++++++++++++++----
1 files changed, 56 insertions(+), 9 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index 492ad24..c30c488 100644
--- a/src/bond.c
+++ b/src/bond.c
@@ -1,24 +1,71 @@
+/* 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;
+ 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_get_edge_vector(ts_double *vector, ts_bond *bond, ts_vertex *vtx){
+ if(vtx==bond->vtx2){
+ vector[0]=bond->x;
+ vector[1]=bond->y;
+ vector[2]=bond->z;
+ } else {
+ vector[0]=-bond->x;
+ vector[1]=-bond->y;
+ vector[2]=-bond->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