feat(domain): hinge-state sampler + cross-product scoring loop (Phase 4 task 3)#28
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… 4 task 3) Adds DomainSampler/DomainSamplingConfig that enumerate a cross-product of per-hinge angle sweeps into a vector of DomainStates, and build_graph_with_state() that re-evaluates the receptor DomainGraph for each state. New parameter-file key receptorJointHingeSweep parentId childId minAngleRad stepRad numSteps drives the sweep; an empty config yields a single empty state so rigid receptors are unaffected. runFlexStates now iterates the cross-product n_flex_states * n_domain_states, and the two FlexReceptorGuard blocks apply the active domain state via build_graph_with_state + DomainPartition::apply on top of any flex-state rewrite, so flex and domain states compose cleanly. Adds 11 GoogleTest cases in test_f3dock_domain_sampler covering enumeration, parser, build_graph_with_state validation, and an end-to-end partition-with-sampled-state.
This was referenced May 19, 2026
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Summary
Phase 4 task 3 of the F3Dock migration matrix: the FFT scoring loop now consumes a vector of domain transforms per candidate pose instead of a single 6-DoF transform.
Changes
receptorJointHingeSweep parentId childId minAngleRad stepRad numStepskey.src/f3dock-domain/DomainSpec.cpp, declared in DomainSampler.h): re-evaluates the rest-pose DomainGraph with per-state hinge-angle overrides, rejecting overrides that name an unknown or non-hinge joint.unFlexStates now iterates the cross-product
n_flex_states × n_domain_states, setting �ctiveFlexStateIndex / �ctiveDomainStateIndex per iteration. BothFlexReceptorGuard*blocks apply the active domain state via �uild_graph_with_state + DomainPartition::apply() on top of any flex-state rewrite, so flex and domain states compose cleanly.Tests
11 new GoogleTest cases in
tests/unit/test_f3dock_domain_sampler.cppcover the enumerator (empty / disabled / single / cross-product), the parser (round-trip, unknown keys, bad input), �uild_graph_with_state validation, and an end-to-end partition-with-sampled-state. All domain + flex unit tests pass locally under Ubuntu-24.04 / gcc-13.Migration matrix
Task 3 entry in
doc/F3DOCK_MIGRATION_MATRIX.mdupdated to Landed. Tasks 4 (ICP refinement) and 5 (integration test) remain.Stacks on top of #27 (already merged into
master).