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