Fix CG mapping; Add mapping test #8
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pl-fuchs
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Jun 17, 2025
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Looks good to me.
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map_datasetfunction: previous version fails in case two parts of one CG bead span across the middle of the box. The new version picks a reference atom for every bead, avoiding this issue.tests/test_mapping.py.The test loads an alanine dipeptide system and verifies that mapping yields identical bead positions and forces. The coarse-grained version is obtained by merging hydrogen atoms with corresponding heavy atoms: