Suggestions for your universalDatabase pull request 195#1
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rwest wants to merge 5 commits into
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…t file. Less code, hopefully easier to understand.
With this commit, the recommended.py file in
RMG-database/input/kinetics/families/recommended.py
should just contain a dictionary, not a function call
recommendedFamilies = {
'1,2-Birad_to_alkene': True,
'1,2_Insertion': False,
}
I'll make a corresponding commit in the RMG-database project.
Other changes:
Reduced code duplication, tidied up comments, and added more
sanity checks on input, eg. we check that the list is all
true or all false, not a mix, and we check that all the requested
families can be found in the database (before we just silently skipped them)
and check that all families in the database are listed in the recommended.py
file as either True or False (in case we forget to add them).
This is a small change, but it changes the indentation of a huge block of code so looks like a big one.
The loading of the recommendation list has been moved to its own method because it was getting complicated, and we want to be able to store this more permanently, even if we aren't going to use it. This will allow us to interrogate it, and, for example, to export the Java-style database with it. (is this still going to be neccessarry?)
Now that we have this data to hand, we may as well preserve it and pass it along.
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I got carried away with suggestions, and ended up changing so much that my code review needs reviewing itself! sigh