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Fix incorrect grid cell size in g_sas -nopbc
author
Teemu Murtola
<teemu.murtola@gmail.com>
Fri, 28 Feb 2014 04:33:59 +0000
(06:33 +0200)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Sun, 2 Mar 2014 01:49:56 +0000
(
02:49
+0100)
Fixes #1445
Change-Id: I798fc8fe96608633f26d9a3500f83f39b44af008
src/tools/nsc.c
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diff --git
a/src/tools/nsc.c
b/src/tools/nsc.c
index 80d810389e2bbdf254dc8c80bf147dfcd25e6614..bd6895a7b5101a8143ccf35da49c9f27c1dc3e1f 100644
(file)
--- a/
src/tools/nsc.c
+++ b/
src/tools/nsc.c
@@
-781,7
+781,6
@@
int nsc_dclm_pbc(rvec *coords, real *radius, int nat,
xmin = coords[iat][XX]; xmax = xmin; xs = xmin;
ymin = coords[iat][YY]; ymax = ymin; ys = ymin;
zmin = coords[iat][ZZ]; zmax = zmin; zs = zmin;
- ra2max = radius[iat];
for (iat_xx = 1; (iat_xx < nat); iat_xx++)
{