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fixed a half bin misalignment in gmx_vanhove -or
author
Berk Hess
<hess@kth.se>
Wed, 2 Oct 2013 12:27:07 +0000
(14:27 +0200)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Wed, 16 Oct 2013 11:50:20 +0000
(13:50 +0200)
Change-Id: Ia800861912d50f5047742bcb1bb51e753920968f
src/tools/gmx_vanhove.c
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diff --git
a/src/tools/gmx_vanhove.c
b/src/tools/gmx_vanhove.c
index bae747831cff4b6000800680fc1e2c06b793847e..aea369f3f26a82672656aa39daa939b6af810ab1 100644
(file)
--- a/
src/tools/gmx_vanhove.c
+++ b/
src/tools/gmx_vanhove.c
@@
-364,7
+364,7
@@
int gmx_vanhove(int argc, char *argv[])
for (i = 0; i < isize; i++)
{
d2 = distance2(sx[f][i], sx[ff][i]);
- bin = (int)(sqrt(d2)*invbin);
+ bin = (int)(sqrt(d2)*invbin
+ 0.5
);
if (bin >= nalloc)
{
nallocn = 10*(bin/10) + 11;