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Fix issue #258 - #259

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fix_258
Oct 20, 2026
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Closes #258.

For ABFE bound legs and ring-breaking perturbations, the Boresch and Morse restraints were only generated when restraints was None. Passing any other restraint, e.g. a distance restraint to hold a protein loop together, silently disabled them.

They are now generated unless restraints of the same type are passed, i.e. BoreschRestraints or MorsePotentialRestraints, and are added to any other restraints:

  • The Morse restraints are added to config.restraints before the config is written, as before.
  • The Boresch restraint is now only added to the dynamics restraints, not to config.restraints. It is generated after config.yaml is written, so storing it in the config would make the restraints in the config file and checkpoints differ, which would break restarts. It is still saved to abfe_restraint.s3 and reloaded on restart.
  • Boresch generation is shared by the regular and replica exchange runners through _add_boresch_restraint().

The README now states that a Boresch restraint is always used for the bound leg.

@lohedges lohedges added the bug Something isn't working label Oct 20, 2026
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lohedges deployed to somd2-build October 20, 2026 19:21 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 20, 2026 19:21 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 20, 2026 19:21 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 20, 2026 19:21 — with GitHub Actions Active
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lohedges marked this pull request as ready for review October 20, 2026 19:32
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lohedges merged commit dd4b76a into devel Oct 20, 2026
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lohedges deleted the fix_258 branch October 20, 2026 19:36

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somd2-build — e806ab45 Deployed Oct 20, 2026 by lohedges via build (3.12, linux) #132
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Auto-generated Boresch and Morse restraints are skipped when any user restraint is passed

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