Fix multi chain RMSD analysis

[hannahbaumann]

Fixes #30

[hannahbaumann]

Check if this works for triclinic boxes. From Irfan: There might also be code in MDAnalysis that does the math also working for triclinic boxes.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 89.32%. Comparing base (5260e3b) to head (68a2aab).
⚠️ Report is 8 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #64      +/-   ##
==========================================
+ Coverage   88.16%   89.32%   +1.16%     
==========================================
  Files           7        6       -1     
  Lines         338      328      -10     
==========================================
- Hits          298      293       -5     
+ Misses         40       35       -5     

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[jthorton]

Nice this is great that it works with all boxes.

[hannahbaumann]

Here I changed the NoJump to unwrap since NoJump only corrects the COM. Should we do the same for the ligand below? @IAlibay , do you know what was the reason for implementing this new NoJump transformation instead of using the MDanalysis unwrap?

[hannahbaumann]

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