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[WIP] Apply image shifting by fragment#124

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hannahbaumann wants to merge 2 commits into
mainfrom
align_fragment_based
Open

[WIP] Apply image shifting by fragment#124
hannahbaumann wants to merge 2 commits into
mainfrom
align_fragment_based

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@hannahbaumann

@hannahbaumann hannahbaumann commented Jul 8, 2026

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When two chains of a protein have the same segid, the PBC are not handled correctly during alignment since they would appear as one segment. This PR switches to use the protein.fragments instead. For fragments to be recognized correctly, we first need to guess the bonds in the protein.
Having the large fragments now makes unwrap() very slow which is fragment based.

@hannahbaumann hannahbaumann self-assigned this Jul 8, 2026
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codecov Bot commented Jul 8, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 98.27%. Comparing base (d09c786) to head (3fd980b).

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #124      +/-   ##
==========================================
+ Coverage   98.26%   98.27%   +0.01%     
==========================================
  Files           9        9              
  Lines         461      465       +4     
==========================================
+ Hits          453      457       +4     
  Misses          8        8              

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