Use set for placer ids. #390
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lukasturcani
requested changes
Sep 1, 2021
tests/molecular/topology_graphs/vertex/cases/cof/fixtures/cof1.py
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lukasturcani
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Sep 1, 2021
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Related Issues: #372 , #276, #156
Requested Reviewers: @lukasturcani
Note for Reviewers: If you accept the review request add a 馃憤 to this post
Found, while working on #372, that BuildingBlock._placer_ids contained duplicate ids from distinct functional groups. This PR fixes this issue by using a frozen set in BuildingBlock.py.
Main change in
src/stk/molecular/molecules/building_block.py:BuildingBlock._normalize_placer_ids(): This method now returns a set.Added a test of this specific issue.
Also added the
BuildingBlock._core_idsattribute and theBuildingBlock._get_core_ids()method such that this property, similar to_placer_idsis set on initialization of theBuildingBlockinstead of collected from scratch on call ofBuildingBlock.get_core_atom_ids().Many position matrices change negligibly but enough to fail the tests due to new centroid positions due to the set. @lukasturcani please visualise structures to see that things look about right to you?