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Fix #5508: DSSP incorrectly re-using box dimensions from initial frame - #5509

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fix-dssp-multi-chainfrom
fix-dssp-frame-box
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BradyAJohnston wants to merge 1 commit into
fix-dssp-multi-chainfrom
fix-dssp-frame-box

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Fixes #5508

Changes made in this Pull Request:

  • The current timestep box dimensions are supplied for each frame being analysed rather than re-using initial dimeinsions

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LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

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  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • package/CHANGELOG file updated?
  • Is your name in package/AUTHORS? (If it is not, add it!)
  • I have read and understand the current AI Policy
  • LLM/AI disclosure was updated.

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I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.

@BradyAJohnston BradyAJohnston changed the title fix for dssp box usage Fix #5508: DSSP incorrectly re-using box dimensions from initial frame Oct 20, 2026
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.92%. Comparing base (59b50f0) to head (08527e2).

Additional details and impacted files
@@                  Coverage Diff                  @@
##           fix-dssp-multi-chain    #5509   +/-   ##
=====================================================
  Coverage                 93.92%   93.92%           
=====================================================
  Files                       184      184           
  Lines                     22678    22681    +3     
  Branches                   3222     3223    +1     
=====================================================
+ Hits                      21301    21304    +3     
  Misses                      917      917           
  Partials                    460      460           

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@BradyAJohnston BradyAJohnston added this to the 2.12 milestone Oct 26, 2026

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DSSP uses the box of frame at construction for every subsequent frame

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