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Feature #1974

Report atom numbers and types in the error message about missed parameters

Added by Semen Yesylevskyy about 3 years ago. Updated about 3 years ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Difficulty:
uncategorized
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Description

During parameterization of new molecules or modification of existing topologies one often misses some bonded parameters. Grompp reports this by pointing to the line number in itp file like "missed parameter at line ....". The user then have to inspect the file and find numbers of affected atoms, then go to [atoms] section and get the atomtypes, and only then go ff files and add missed params.
It would be very useful to report not only the line number but also atom numbers and atom types. Like this:

Missed bonded interaction at line .... file .... between atoms 1,2,3 (CA,O,N)

This will greatly simplify debugging new or changed topologies.

History

#1 Updated by Mark Abraham about 3 years ago

I agree that this would be convenient and useful. I'm not sure whether the code is amenable to such an improvement. For some such outputs it has been difficult to get access to all the information (file, line, types, atom indices) because of how the code was originally written. I'll try to look into it, but currently we're doing final testing of the 2016 release, so probably not for a little while.

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