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Fix issues with multi-molecule REST2 selections
- #467
#467
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OpenBioSim/sire:fix_somd2_197
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Aug 27, 2026
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Fix issues with multi-molecule REST2 selections
#467
lohedges
merged 5 commits into
devel
OpenBioSim/sire:devel
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fix_somd2_197
OpenBioSim/sire:fix_somd2_197
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Commits on Aug 27, 2026
Fix issues with multi-molecule REST2 selections.
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Remove kwarg from generic .to() method.
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Use a set for REST2 atom indices to avoid quadratic membership tests.
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Add tests for additive and narrowing REST2 selection semantics.
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Add missing <cstdlib> includes for std::getenv and std::exit.
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