feat: Add support for reading unit cell dimensions from MOL2 CRYSIN records #5187
+26
−0
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Fixes #3341
Changes made in this Pull Request:
Implemented logic in MOL2Parser (package/MDAnalysis/coordinates/MOL2.py) to parse @CRYSIN records.
Extracted unit cell dimensions (lengths and angles) from the CRYSIN block and assigned them to ts.dimensions.
Added a new test data file with a CRYSIN record: testsuite/MDAnalysisTests/data/mol2/test_crysin.mol2.
Registered the new test file in testsuite/MDAnalysisTests/datafiles.py.
Added a regression test test_mol2_crysin_dimensions in testsuite/MDAnalysisTests/coordinates/test_mol2.py to verify dimensions are loaded correctly.
PR Checklist
[x] Issue raised/referenced?
[x] Tests updated/added?
[ ] Documentation updated/added?
[ ] package/CHANGELOG file updated?
[ ] Is your name in package/AUTHORS? (If it is not, add it!)
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--5187.org.readthedocs.build/en/5187/