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@skfegan skfegan commented Sep 26, 2025

Summary

This is to fix issue #161 where a protein tetramer gave a Value Error with an inhomogenous shape for the conformational states array.

Changes

Change 1

  • replaced two instances of the .append function with the .extend function where arrays were being combined

Change 2

  • fixed a typo in one if statement

Change 3

  • added one paragraph to the documentation to explain the grouping argument and the available options for it.

Impact

  • The code can now use the averaging for molecules large enough to have dihedral angles and different conformations.
  • The calculation of dihedral angles and conformational states is now not skipped for the residue level.
  • Improved documentation so users can understand how to get the type of averaging that they want.

@skfegan skfegan linked an issue Sep 26, 2025 that may be closed by this pull request
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@harryswift01 harryswift01 left a comment

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Thanks for spotting and fixing this, it looks like we now correctly handle averaging for larger molecules and no longer skip dihedral and conformational calculations at the residue level. I also appreciate the addition of the documentation and updated tests. Happy for this to be merged into main.

@harryswift01 harryswift01 added the bug Something isn't working label Sep 26, 2025
@harryswift01 harryswift01 added this to the TBA Release milestone Sep 26, 2025
@harryswift01 harryswift01 changed the title 161 issues with averaging for protein multimer Fix Averaging and Conformational Analysis for Protein Multimers Sep 26, 2025
@skfegan skfegan merged commit 312e589 into main Sep 29, 2025
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@skfegan skfegan deleted the 161-issues-with-averaging-for-protein-multimer branch September 29, 2025 09:52
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Issues with averaging for protein multimer

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