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Add keywords to filter residues in Janin analysis (MDAnalysis#2899)
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Fixes MDAnalysis#2898

 - add select_protein and select_remove keywords to Janin analysis
 - filter CYS* by default
 - updated docs and plots
 - made plots prettier (degree symbol on ticks)
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orbeckst authored and PicoCentauri committed Mar 30, 2021
1 parent 9ee42fb commit 98da03c
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4 changes: 4 additions & 0 deletions package/CHANGELOG
Original file line number Diff line number Diff line change
Expand Up @@ -45,6 +45,7 @@ Fixes
* Fixed the DMSParser, allowing the creation of multiple segids sharing
residues with identical resids (Issue #1387, PR #2872)
* H5MD files are now pickleable with H5PYPicklable (Issue #2890, PR #2894)
* Fixed Janin analysis residue filtering (include CYSH) (Issue #2898)

Enhancements
* Refactored analysis.helanal into analysis.helix_analysis
Expand All @@ -68,6 +69,9 @@ Enhancements
* Dead code removed from the TPR parser and increased test coverage (PR #2840)
* TPR parser exposes the elements topology attribute (PR #2858, see Issue #2553)
* Added `H5MDReader` to coordinate readers (Issue #762, PR #2787)
* Added new kwargs `select_remove` and `select_protein` to
analysis.dihedrals.Janin analysis to give user more fine grained control
over selections (PR #2899)

Changes
* deprecated NumPy type aliases have been replaced with their actual types
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