From a8e354c7fad70eb7fdfda62ec83faf1be6c4ed44 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Tue, 24 Jan 2023 20:03:01 +0000
Subject: [PATCH] Changes in code and README for easier compilation. May break something
---
src/bond.c | 15 ++++++++++++++-
1 files changed, 14 insertions(+), 1 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index af39532..da963b5 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"
@@ -22,18 +23,30 @@
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));
+ blist->bond[blist->n-1]=(ts_bond *)calloc(1,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++){
--
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