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peterspackman / occ

Open Computational Chemistry in C++
https://peterspackman.github.io/occ/
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Fix mapping of symmetry unique molecule interactions onto unit cell molecule interactions. #18

Open peterspackman opened 4 weeks ago

peterspackman commented 4 weeks ago

Need to adjust to a more robust scheme/mechanism to perform the mapping.

Best to use unit cell molecule indexes/offsets and build a table of symmetry operation mapping unit molecules to other unit cell molecules counterparts.

peterspackman commented 3 weeks ago

Initial implementation of DimerMappingTable has been done as of 7cde29ae. Needs to be thoroughly checked with automated tests.

It appears to yield different results for urea than the prior version, but the results with the new table seem consistent with my own memory, so there may have been an unnoticed regression at some point.