Fix computing Transformation based on pairwise alignment

[andreasKroepelin]

Thanks for maintaining this package, saves me a lot of work!

I have found a subtle bug in the function that computes a Transformation based on a pairwise alignment. In it, we want to collect all atoms belonging to residues that were (mis)matched in the alignment. To ensure that the number of atoms that are later used for the Kabsch algorithm are equal, we have to check for every residue if their atom counts match, even if the residues produced a mismatch in the alignment. However, the previous code only checked if the so-far collected atoms have the same amount (the invariant we want to maintain) where it should check if the atoms about to be added have the same amount.

I adapted the code and added a short explanatory comment. Let me know if anything else should be added!

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 94.98%. Comparing base (7e0f427) to head (12dcf29).
Report is 1 commits behind head on master.

Additional details and impacted files

@@           Coverage Diff           @@
##           master      #63   +/-   ##
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  Coverage   94.98%   94.98%           
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  Files          14       14           
  Lines        1916     1916           
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  Hits         1820     1820           
  Misses         96       96           

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[jgreener64]

Thanks for finding this one!