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Added check for <2 frames when autocorrelation is requested in g_hbond()
author
Erik Lindahl
<lindahl@cbr.su.se>
Tue, 31 Aug 2010 07:48:52 +0000
(09:48 +0200)
committer
Erik Lindahl
<lindahl@cbr.su.se>
Tue, 31 Aug 2010 07:48:52 +0000
(09:48 +0200)
src/tools/gmx_hbond.c
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diff --git
a/src/tools/gmx_hbond.c
b/src/tools/gmx_hbond.c
index a3e5d8aac522c012ccc3fd4fa71141972e41997a..a4b2a2e44b1447ca148df0ebf5b016f6605cbd5f 100644
(file)
--- a/
src/tools/gmx_hbond.c
+++ b/
src/tools/gmx_hbond.c
@@
-3892,6
+3892,10
@@
int gmx_hbond(int argc,char *argv[])
sfree(p_rdist);
#endif
+ if(nframes <2 && (opt2bSet("-ac",NFILE,fnm) || opt2bSet("-life",NFILE,fnm)))
+ {
+ gmx_fatal(FARGS,"Cannot calculate autocorrelation of life times with less than two frames");
+ }
free_grid(ngrid,&grid);