From f977e8fe32b6a1a2ae85662ab35fd7c9f647cc3e Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Mon, 02 Jul 2018 10:50:58 +0000
Subject: [PATCH] Added a funciton that calculates everything needed for spherical harmonics
---
src/bond.c | 15 ++++++++++++++-
1 files changed, 14 insertions(+), 1 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index 9d82ea2..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"
@@ -28,12 +29,24 @@
//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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