Small doc change #219
Small doc change #219
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Removed instances of "percentage" from the fraction entries in attach, pull, release phase's descriptions inside DAT_restraint. Added checks for calc method 3, which will now error for fraction vals outside [0,1].
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Pull Request Overview
Clarify fraction-related parameters in documentation and enforce valid ranges for fraction_list in computation methods.
- Updated docstrings for
attach,pull, andreleaseto describe unitless fraction parameters. - Added validation checks for
fraction_listvalues outside [0,1] in_calc_method. - Logged errors and raised exceptions when
fraction_listcontains invalid entries.
Comments suppressed due to low confidence (1)
paprika/restraints/restraints.py:419
- Add unit tests to cover cases where
fraction_listcontains values outside [0,1] to ensure this new validation logic is exercised.
if not numpy.all(
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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@jaketanderson is this PR up-to-date and ready for review? |
@jeff231li Yes, it should be ready. The main things that need to be reviewed are the rewritten descriptions of the fields and the new logic checking if someone is (incorrectly) using |
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Hi @jaketanderson, when you get the chance, can you add a unit test in this file to assert that the new update is behaving as it should be? pAPRika/paprika/tests/test_restraints.py Line 41 in 825e1d1 |
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I added unit tests and fixed a major issue which was caught by them. The ci tests are still failing on python <= 3.12 due to unrelated numpy compatibility issues, and the Codacy scan is failing because more setup needs to be done on the part of someone with admin access to the GilsonLabUCSD account and I hesitate to ask for what could be a tedious account setup and API key generation process. |
2 participants
Addresses #218