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Preserve Full Trajectory Information in AnalysisBase #4892

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@yuxuanzhuang yuxuanzhuang commented Jan 14, 2025

Fixes #4891

Changes made in this Pull Request:
Add self._run_slicer to retrieve global details such as the total number of frames.
Add self._run_frame_index for _single_frame to track the frame index for each frame for the full sliced trajectory that is being analyzed

  • create RunConfig to preserve information of run parameters
  • create RunState to track information for the whole trajectory slice that is being analyzed.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4892.org.readthedocs.build/en/4892/

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codecov bot commented Jan 14, 2025

Codecov Report

Attention: Patch coverage is 96.77419% with 1 line in your changes missing coverage. Please review.

Project coverage is 93.41%. Comparing base (dcaa087) to head (883020c).

Files with missing lines Patch % Lines
package/MDAnalysis/analysis/base.py 96.77% 1 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4892      +/-   ##
===========================================
- Coverage    93.42%   93.41%   -0.01%     
===========================================
  Files          177      189      +12     
  Lines        21859    22955    +1096     
  Branches      3078     3079       +1     
===========================================
+ Hits         20422    21444    +1022     
- Misses         986     1060      +74     
  Partials       451      451              

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pep8speaks commented Jan 14, 2025

Hello @yuxuanzhuang! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻

Comment last updated at 2025-01-14 18:49:12 UTC

@yuxuanzhuang
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I’m not certain that _global_xxx is the most suitable naming convention for these attributes. I’d appreciate any alternative suggestions you might have.

@yuxuanzhuang yuxuanzhuang marked this pull request as draft March 18, 2025 06:49
@yuxuanzhuang yuxuanzhuang marked this pull request as ready for review March 19, 2025 06:39
@yuxuanzhuang
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I will work on the documentation if the current implementation seems more logical to you :)

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Preserve Full Trajectory Information in Parallel Analysis
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