Use correct indices of residues in Transformation #64
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #64 +/- ##
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Coverage 94.98% 94.99%
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Files 14 14
Lines 1916 1919 +3
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+ Hits 1820 1823 +3
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Sorry I didn't catch this earlier together with #63. The documentation of
Transformationstates that its fieldsinds1andinds2store the indices of residuals that were used when superimposing structures. However, when residues were skipped due to differing amounts of atoms, the corresponding indices were still part ofinds1andinds2. This PR makes sure that this is no longer the case.