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Fixes #1183 PBC bug in g_mindist
author
David van der Spoel
<spoel@xray.bmc.uu.se>
Thu, 7 Mar 2013 18:26:23 +0000
(19:26 +0100)
committer
David van der Spoel
<spoel@xray.bmc.uu.se>
Thu, 7 Mar 2013 18:26:23 +0000
(19:26 +0100)
Fixes minimum size of the box if triclinic when checking
the periodic image distance.
Change-Id: I54cb593c42f791b6540147233c345069f84e2f33
src/tools/gmx_mindist.c
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diff --git
a/src/tools/gmx_mindist.c
b/src/tools/gmx_mindist.c
index f3062942726e0576fff6ae1320cdc21a3330c9a1..dc9ae1f74f52055bd7a76c0154029148c9d0e111 100644
(file)
--- a/
src/tools/gmx_mindist.c
+++ b/
src/tools/gmx_mindist.c
@@
-65,7
+65,7
@@
static void periodic_dist(matrix box,rvec x[],int n,atom_id index[],
real sqr_box,r2min,r2max,r2;
rvec shift[NSHIFT],d0,d;
- sqr_box = sqr(min(
box[XX][XX],min(box[YY][YY],box[ZZ][ZZ]
)));
+ sqr_box = sqr(min(
norm(box[XX]),min(norm(box[YY]),norm(box[ZZ])
)));
s = 0;
for(sz=-1; sz<=1; sz++)