Fixed wrong atom sorting in _split_by_compound_indices#3353
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richardjgowers merged 1 commit intodevelopfrom Jun 28, 2021
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Fixed wrong atom sorting in _split_by_compound_indices#3353richardjgowers merged 1 commit intodevelopfrom
richardjgowers merged 1 commit intodevelopfrom
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(I pinged you, @richardjgowers, because this is essentially a fix over #3005, which you reviewed). |
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@@ Coverage Diff @@
## develop #3353 +/- ##
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Coverage 93.62% 93.62%
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Files 176 176
Lines 22837 22838 +1
Branches 3225 3225
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+ Hits 21380 21381 +1
Misses 1406 1406
Partials 51 51
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Closes #3353
Changes made in this Pull Request:
_split_by_compound_indiceswas not properly propagating the sorting when sorting was needed.Tested initially on an example LAMMPS structure provided by @hejamu, but found that
1hvr.pdb(MDAnalysisTests.datafiles.CONECT) also elicited the same problem when unwrapping. The implemented test uses the latter, but the fix does work for the LAMMPS case too.PR Checklist