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Make sure genrestr uses the disre_up2 parameter
author
Erik Lindahl
<erik@kth.se>
Wed, 11 Jun 2014 23:45:48 +0000
(
01:45
+0200)
committer
David van der Spoel
<davidvanderspoel@gmail.com>
Thu, 12 Jun 2014 09:07:50 +0000
(11:07 +0200)
Previously, a constant value of 1.0 was used instead of the
margin read from the command line.
Fixes #1357.
Change-Id: I65ef225159e7b6ef818c71d062b619e78fa7ea22
src/tools/gmx_genpr.c
patch
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diff --git
a/src/tools/gmx_genpr.c
b/src/tools/gmx_genpr.c
index a1b0ff63f11885cc53c52c4ea21bcf26aa7fe393..fa3f1a57adfd742e964bc4752f6d7cf3861310be 100644
(file)
--- a/
src/tools/gmx_genpr.c
+++ b/
src/tools/gmx_genpr.c
@@
-226,7
+226,7
@@
int gmx_genpr(int argc, char *argv[])
hi = d+dd;
fprintf(out, "%5d %5d %1d %5d %10d %10g %10g %10g %10g\n",
ind_grp[i]+1, ind_grp[j]+1, 1, k, 1,
- lo, hi, hi+
1
, 1.0);
+ lo, hi, hi+
disre_up2
, 1.0);
}
}
}