gmx cluster -clndx is broken - Redmine #2926
During writing tests and replacing the functionality I noticed that it
seems to be broken during the creation of the underlying
datastructure.
Test case files are attached.
Commandline used was
gmx trjconv -sub clusters.ndx -f traj.trr -o test.xtc
Clusters where prepared from traj.trr using this command
gmx cluster -clndx -f traj.trr -s topol.tpr -n spc-dimer.ndx -cutoff 0.0015
(from redmine: issue id 2926, created on 2019-04-15 by acmnpv, closed on 2019-04-16)
- Changesets:
- Revision ec73eb81 by Paul Bauer on 2019-04-16T06:28:38Z:
Fix off-by-one error in gmx cluster
The writing of indices for linking frames to clusters was of by one.
Also fixed naming to refer to indices and not indexes
Fixes #2926
Change-Id: I67d7f8cae56734e425c84460080de8896f6239cb
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