clarify libcluster.add_cluster_info behaviour - #1653
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August 5, 2026 10:30
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…strmsd-only-when-called-multiple-times-in-a-single-run
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Didn’t have time to look in-depth yet, but already see that clustrmds docsting (lines 23-26) have to be updated: The idea is to convey that it is not possible to execute several |
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What does this PR do and why?
The modules use
libclust.add_cluster_infoto append cluster data to a group ofPDBFiles, however this functions does more things than its described in its docstring. Not only it will add the cluster data but it will also re-order it's output both by cluster ranking and model ranking within each cluster. This is the desired behaviour but it was not properly documented.This PR changes the module description of both
clustfccandclustrmsdto make this clear and I also added type signatures tolibcluster.add_cluster_infoand a test since it was uncovered.How was this tested?
Added new test
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Checklist
[ ]CHANGELOG.mdupdated for user-facing changesRelated issues
#1650
Notes for reviewers
It a bit messy because of the re-formatting, the important commits were these: 9c4303e, 2acd722, 9dc8613, 25f5b84