change in record level #385
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csbrasnett
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Sep 6, 2024
fgrunewald
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Sep 10, 2024
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| [['A1', 'N-ter']], | ||
| True | ||
| True, | ||
| None |
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@csbrasnett I don't understand what this test is doing?
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I'm about 95% certain it's meant to be testing this line, in that the meta_mol force field doesn't have any modifications present. I guess it's kinda redundant because the next test ends up actually testing the same behaviour too, I'm not quite sure why I thought it was important as well.
csbrasnett
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Oct 8, 2024
- -mods flag now only read once for all modifications - patch all molecule termini as proteins, so any modification in addition to these ones are also applied. - add more modifications from vermouth to martini3 forcefield - change logging level and fix tests as per marrink-lab#385
csbrasnett
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Oct 8, 2024
- -mods flag now only read once for all modifications - patch all molecule termini as proteins, so any modification in addition to these ones are also applied. - add more modifications from vermouth to martini3 forcefield - change logging level and fix tests as per marrink-lab#385
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this has been resolved with #389 thanks to @csbrasnett going strong! |
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this PR changes the record level regarding the modifications. It is a bit excessive that a warning is issued for the cases when we get expected default behavior.
@csbrasnett there is one broken test: In the last test the modification 'A1' is provided. It was tested to give a warning. However, the warning was an incorrect one. I think the A1 should actually raise an error or a different warning.
Besides that I think we are missing a warning for the case when a protein residue is given but no modifications.