Commit 0f46361
Steven Ayoub
Add restraint support to SmartDartMove with RMSD and Boresch restraints
- Introduced initializeRestraints() and initializeSystem() methods for force setup
- Integrated AlchemicalExternalRestrainedLangevinIntegrator to support lambda-dependent restraints
- Added options for restraint strength (K_r, K_angle, K_RMSD), lambda function, and atom selections
- Implemented pre-/post-move structure saving for debug visualization
- Enabled dynamic context parameter updates to toggle restraints on/off
- Refactored pose update logic and pose matching with quaternion+translation thresholds - Cleaned up legacy code and added logging for move diagnostics1 parent 7ef2be7 commit 0f46361
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