Skip to content

Conversation

@Dreamstick9
Copy link

@Dreamstick9 Dreamstick9 commented Dec 23, 2025

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/

@Dreamstick9 Dreamstick9 marked this pull request as draft December 23, 2025 16:05
@codecov
Copy link

codecov bot commented Dec 23, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 92.72%. Comparing base (9fb8b0a) to head (a07de61).

Additional details and impacted files
@@           Coverage Diff            @@
##           develop    #5187   +/-   ##
========================================
  Coverage    92.72%   92.72%           
========================================
  Files          180      180           
  Lines        22472    22475    +3     
  Branches      3188     3189    +1     
========================================
+ Hits         20838    20841    +3     
  Misses        1176     1176           
  Partials       458      458           

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@Dreamstick9 Dreamstick9 marked this pull request as ready for review December 24, 2025 03:50
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Proposal: Add support for @<TRIPOS>CRYSIN MOL2 records

1 participant