gmx dump writes mdp files that can not be parsed by grompp
While checking some tpr files for an unrelated bug I found out that grompp is unable to process mdp files provided by gmx dump -om.
The issue seems to be with some (now unrecognised) fields being written to the file, as well as using the wrong name syntax for a number of options.
#1 Updated by Paul Bauer almost 3 years ago
From checking the code for readir and pr_inputrec it seems to be a conflict between the input bool values accepted ("yes" or "no", as defined by yesno_names), and what is written out as a result of the EBOOL macro (and the boolToString function) that is either "true" or "false".
One proposed fix would be to update the definitions for yesno_names, or refactor the variable reading to use the boolFromString function instead.
#5 Updated by Paul Bauer over 2 years ago
- Target version changed from 2019 to future
I don't think so. The issue was that the writing needs info about the group names being used, and I couldn't find any reasonable way to get the information into the write method. Also, it looks like the group names are not stored properly in the symtab (as far as my offline work for modifying this has shown).