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Fixed trjconv -sub
author
Mark Abraham
<mark.j.abraham@gmail.com>
Wed, 1 Feb 2012 05:57:08 +0000
(16:57 +1100)
committer
Mark Abraham
<mark.j.abraham@gmail.com>
Wed, 1 Feb 2012 06:04:22 +0000
(17:04 +1100)
If the index group contains 1..100, then clust->maxframe == 99,
and thus when frame == clust->maxframe it should be included
in the cluster.
Change-Id: I6e093d9f76d0952b31ea9ee1516bade9e9b4419b
src/tools/gmx_trjconv.c
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diff --git
a/src/tools/gmx_trjconv.c
b/src/tools/gmx_trjconv.c
index ac8eff3d7b4b11c2d9e763a145599b6dd07c7f44..b848fabd1488de7948d5fc36a394a0beab40bb1a 100644
(file)
--- a/
src/tools/gmx_trjconv.c
+++ b/
src/tools/gmx_trjconv.c
@@
-1201,7
+1201,7
@@
int gmx_trjconv(int argc,char *argv[])
if (bSubTraj) {
/*if (frame >= clust->clust->nra)
gmx_fatal(FARGS,"There are more frames in the trajectory than in the cluster index file\n");*/
- if (frame >
=
clust->maxframe)
+ if (frame > clust->maxframe)
my_clust = -1;
else
my_clust = clust->inv_clust[frame];