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Changed definition of self._groupselections_ref_coords64#5366

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DhanushkaWeerakoon wants to merge 2 commits intoMDAnalysis:developfrom
DhanushkaWeerakoon:issue_2797
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Changed definition of self._groupselections_ref_coords64#5366
DhanushkaWeerakoon wants to merge 2 commits intoMDAnalysis:developfrom
DhanushkaWeerakoon:issue_2797

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@DhanushkaWeerakoon DhanushkaWeerakoon commented Apr 22, 2026

Changed self.reference.select_atoms(…) (line 736) to self.reference.universe.select_atoms(…)

Fixes #2797

Changes made in this Pull Request:

  • Changed self.reference.select_atoms(…) in definition of self._groupselections_ref_coords64 within rms.RMSD class (line 736) to self.reference.universe.select_atoms(…)

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

PR Checklist

  • [ y ] Issue raised/referenced?
  • [ n ] Tests updated/added?
  • [ n ] Documentation updated/added?
  • [ y ] package/CHANGELOG file updated?
  • [ y ] Is your name in package/AUTHORS? (If it is not, add it!)
  • [ y ] LLM/AI disclosure was updated.

Developers Certificate of Origin

I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.


📚 Documentation preview 📚: https://mdanalysis--5366.org.readthedocs.build/en/5366/

Changed self.reference.select_atoms(…) (line 736) to
self.reference.universe.select_atoms(…)
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codecov Bot commented Apr 22, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.84%. Comparing base (2a3d7b2) to head (03fb4b5).

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #5366      +/-   ##
===========================================
- Coverage    93.85%   93.84%   -0.01%     
===========================================
  Files          182      182              
  Lines        22499    22499              
  Branches      3200     3200              
===========================================
- Hits         21117    21115       -2     
- Misses         921      922       +1     
- Partials       461      462       +1     

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Mismatch in groupselections for RMSD between target and reference

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