gmx trjcat -o pdb doesn't work - Redmine #2225
On gmx-users, someone reported trying
gmx trjcat -f a.pdb b.pdb -o combined.pdb
and after preliminary setup,
being informed that there were no atom names to write in the file.
Either the atom names present in the input frames should be retained
(not possible in the current data structures), or something like
-s sample.pdb
supported as a source of such data for each frame
written out.
Presumably that means gmx trjcat -f a.xtc b.xtc -o combined.pdb
is
also broken, but that is something of a blessing
(from redmine: issue id 2225, created on 2017-08-03 by mark.j.abraham, closed on 2017-12-12)
- Relations:
- relates #2115 (closed)
- Changesets:
- Revision c232242c by Erik Lindahl on 2017-12-12T18:32:38Z:
Disallow ascii formats for gmx trjcat
Since trjcat (deliberately) does not use any TPR file,
the tool can't handle trajectory formats such as GRO
or PDB where atom/residue names are needed.
Fixes #2225.
Change-Id: I55cbfd5f8a3909c1f76e63fa402f0c3243a6f7c7