Used between to update donors_sel and acceptors_sel
Fixes #4130
Changes made in this Pull Request:
- I used the
betweenkeyword to update theself.donors_selandself.acceptors_selkeywords to reduce the search space for the capped_distance function. - I want to know if my logic is correct so that I can think more in that direction.
PR Checklist
- [ ] Tests?
- [ ] Docs?
- [ ] CHANGELOG updated?
- [x] Issue raised/referenced?
Developer certificate of origin
- [x] I certify that this contribution is covered by the LGPLv2.1+ license as defined in our LICENSE and adheres to the Developer Certificate of Origin.
📚 Documentation preview 📚: https://mdanalysis--4422.org.readthedocs.build/en/4422/
Linter Bot Results:
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There are currently no issues detected! 🎉
Codecov Report
All modified and coverable lines are covered by tests :white_check_mark:
Comparison is base (
846131c) 93.36% compared to head (8eac74a) 93.36%.
Additional details and impacted files
@@ Coverage Diff @@
## develop #4422 +/- ##
==========================================
Coverage 93.36% 93.36%
==========================================
Files 171 185 +14
Lines 21736 22853 +1117
Branches 4012 4012
==========================================
+ Hits 20293 21337 +1044
- Misses 954 1027 +73
Partials 489 489
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In the hydrogen bond analysis, if the user passed donor_sel, it might cause a pair of results where both hydrogen and donor have the same index, essentially the same hydrogen atom, since we were not putting any min_cutoff constraint in the capped_distance function of _get_dh_pairs() function
Can someone guide me if I am going in the right direction here?
@richardjgowers could you please shepherd this PR? You're the one who originally made the performance improvement suggestion in #4130. Thanks!