From e016c401c98b6a33392b551b2c40fccded21efe3 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Thu, 23 Feb 2012 14:43:30 +0000
Subject: [PATCH] bond data removed
---
src/energy.c | 14 +++++++-------
1 files changed, 7 insertions(+), 7 deletions(-)
diff --git a/src/energy.c b/src/energy.c
index 4f37474..7cd96f5 100644
--- a/src/energy.c
+++ b/src/energy.c
@@ -74,24 +74,24 @@
tot=0.5*tot;
xlen=vtx_distance_sq(j,vtx);
#ifdef TS_DOUBLE_DOUBLE
- data->bond[jj-1]->data->bond_length=sqrt(xlen);
+ data->bond[jj-1]->bond_length=sqrt(xlen);
#endif
#ifdef TS_DOUBLE_FLOAT
- data->bond[jj-1]->data->bond_length=sqrtf(xlen);
+ data->bond[jj-1]->bond_length=sqrtf(xlen);
#endif
#ifdef TS_DOUBLE_LONGDOUBLE
- data->bond[jj-1]->data->bond_length=sqrtl(xlen);
+ data->bond[jj-1]->bond_length=sqrtl(xlen);
#endif
- data->bond[jj-1]->data->bond_length_dual=tot*data->bond[jj-1]->data->bond_length;
+ data->bond[jj-1]->bond_length_dual=tot*data->bond[jj-1]->bond_length;
s+=tot*xlen;
xh+=tot*(j->data->x - data->x);
yh+=tot*(j->data->y - data->y);
zh+=tot*(j->data->z - data->z);
- txn+=jt->data->xnorm;
- tyn+=jt->data->ynorm;
- tzn+=jt->data->znorm;
+ txn+=jt->xnorm;
+ tyn+=jt->ynorm;
+ tzn+=jt->znorm;
}
h=xh*xh+yh*yh+zh*zh;
--
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