Fix mergeIntrascale dropping (1,1) pairs in ring-breaking perturbations#430
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Fix mergeIntrascale dropping (1,1) pairs in ring-breaking perturbations#430
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Apr 17, 2026
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Fixes a bug in the new
SireIO::mergeIntrascalefunction where the helper lambda copyIntrascale skipped writingCLJScaleFactor(1, 1)pairs because of an explicit guard against the default value. In the two-pass algorithm used to build each merged end-state intrascale, the first (ghost-topology) pass could write non-(1, 1) values for shared-atom pairs, and the second (correct end-state) pass would then fail to overwrite them when the correct value was (1,1). This caused ring-breaking perturbations (e.g. cyclopentane → cyclohexane) to produce too few changed OpenMM exceptions; 6 instead of 18, leading to missing non-bonded interactions and simulation instabilities. The fix adds acopy_allflag tocopyIntrascaleand passes it astrueon the second call for each end state, ensuring the correct end-state values always win regardless of whether they are (1, 1) or not.No CHANGELOG entry is needed since this new function is not (yet) part of a release. The update has been tested locally and a regression test will be provided via BioSimSpace in a companion PR.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]