Add high-level positions getter, exclude virtual sites by default #1074
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Description
While working on a short-term solution to #1054, I realized there's no clean high-level getter in the public API for accessing positions with virtual sites. This adds that, via refactoring
to_openmm_positions
, and documents some of the quirks in the existing design around positions and other topology objects.Checklist
Interchange.get_positions
with (optionally, off by default) virtual sitesto_openmm_positions
to use the non-OpenMM positions getter