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Improve Ramachandran plots with error bars and per-residue frames#20

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ainaadekunle merged 11 commits intoaai-research-lab:mainfrom
Paradoxicaly:main
Feb 12, 2026
Merged

Improve Ramachandran plots with error bars and per-residue frames#20
ainaadekunle merged 11 commits intoaai-research-lab:mainfrom
Paradoxicaly:main

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Summary

  • Combine phi/psi means into an average Ramachandran plot with horizontal and vertical std error bars
  • When residues are selected, also generate per-residue frame-level Ramachandran scatter plots
  • Keep per-residue plot paths in results for downstream use

Tests

  • pytest tests/test_dihedrals_residue_options.py tests/test_analysis_basic.py -q

- Accept residue/residue_selection aliases for phi/psi/omega and combined dihedrals without warnings
- Preserve residue filtering in combined dihedrals and align warning handling with other analyses
- Add tests for residue alias parsing and filtered outputs across dihedral analyses
- Accept residue/residue_selection aliases for phi/psi/omega and combined dihedrals without warnings
- Preserve residue filtering in combined dihedrals and align warning handling with other analyses
- Add tests for residue alias parsing and filtered outputs across dihedral analyses
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codecov bot commented Feb 12, 2026

Codecov Report

❌ Patch coverage is 73.68421% with 10 lines in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
src/fastmdanalysis/analysis/dihedrals.py 73.68% 6 Missing and 4 partials ⚠️

📢 Thoughts on this report? Let us know!

@ainaadekunle ainaadekunle merged commit 81901fb into aai-research-lab:main Feb 12, 2026
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2 participants