Use setParticles() to restrict atoms - #167
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Co-authored-by: Evan Pretti <pretti@stanford.edu>
Co-authored-by: Evan Pretti <pretti@stanford.edu>
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…rostatic path Upstream openmm#167 restricts PythonForce to the ML atoms via setParticles(), so the callback state no longer carries MM coordinates. PolarMACE electrostatic embedding needs them in the same forward pass (the MM field polarises the ML density) and returns MM back-reaction forces, so that path keeps the explicit index slice/scatter and does not call setParticles(). The plain ML path uses upstream's restriction unchanged; with indices=None and mmInfo=None _computeMACE is behaviourally identical to upstream. Same pattern as the EMLE embedding PR (openmm#159): a full-system PythonForce that indexes ML and MM regions itself. Verified on OpenMM 8.6.1 (isolated env) with graph_longrange@external_field: TestPolarMACEElectrostaticEmbedding + TestElectrostaticEmbeddingPME + TestMechanicalEmbedding: 104 passed, 6 skipped. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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When creating a mixed system, this uses the
setParticles()method added to PythonForce in OpenMM 8.6. This can make it a lot faster, since it only needs to transfer data for the particles in the ML region, not the whole system. It also makes the code slightly simpler.