feat(icp): point-to-plane refinement on top-N final poses (Phase 4 task 4)#29
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…sk 4) New f2dock::refine_pose_point_to_plane(...) wraps f3dock::icp::IcpAligner::alignPointToPlane and composes the returned ICP delta on the left of the candidate pose (R_new = R_d * R; t_new = R_d * t + t_d). Driven by four new PARAMS_IN fields parsed in F2Dock.cpp (icpRefine, icpRefineTopN, icpRefineInlierDist, icpRefineNumNeighbors). Default icpRefine=false keeps the docking path bit-for-bit unchanged. printIntermediateStats refines only the first icpRefineTopN ranked poses, mutates the in-memory transformation matrix before the .out line is written, and emits an 'ICP refine rank=...' line to stdout per refined pose. .out schema unchanged. Tests: 5 GoogleTest cases in tests/unit/test_f2dock_icp_refine.cpp (identity stability, small-translation recovery, too-few-points, ICP-delta composition with existing rotated pose, null-pointer rejection).
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Summary
Phase 4 task 4 of the F3Dock migration matrix: wire
IcpAligner::alignPointToPlaneinto a refinement pass that runs on the top-N final poses, gated behind a default-off input-file flag so existing runs are bit-for-bit unchanged.Changes
inc/f2dock/IcpRefine.h+src/f2dock/IcpRefine.cpp:f2dock::refine_pose_point_to_plane(...)builds a receptormodelcloud fromxkAOrig/ykAOrig/zkAOrig, applies the candidate pose's current rotation/translation to the ligandxkBOrig/ykBOrig/zkBOrigto form themovingcloud, callsf3dock::icp::IcpAligner::alignPointToPlane(...)(neighbor count clamped to[3, model.size()]and thekMinPoints >= 5guard), and composes the returned ICP delta on the left of the existing pose (R_new = R_d * R; t_new = R_d * t + t_d).PARAMS_INcarries four new fields:icpRefineEnabled,icpRefineTopN(default 10),icpRefineInlierDist(default 5.0),icpRefineNumNeighbors(default 10).setParamFromFileinF2Dock.cppparses four new keys (icpRefine,icpRefineTopN,icpRefineInlierDist,icpRefineNumNeighbors).printIntermediateStatsinsrc/f2dock/Docking.cpprefines only the firsticpRefineTopNranked poses (usingpr->pri->icpRefine*), mutates the in-memorytransformationmatrix before the line is written to the .out file, and emits a singleICP refine rank=... rmsd_before=... rmsd_after=...line to stdout per refined pose. The.outschema is unchanged so existing parsers keep working.Tests
5 new GoogleTest cases in
tests/unit/test_f2dock_icp_refine.cpp:IdentityPoseIsAlreadyAligned— refining an identity pose does not worsen alignment.RecoversSmallTranslationPerturbation— small known z-translation gets pulled back toward the receptor plane.RejectsTooFewPoints— <kMinPointscloud size is rejected (refined=false).ComposesIcpDeltaWithExistingPose— initial non-identity pose composes with the ICP delta anddet(R) ≈ 1is preserved.NullPointersReturnFalse— null receptor/ligand pointers are rejected without crashing.All tests +
test_f3dock_icppass locally under Ubuntu-24.04 / gcc-13.F2Dockexe still builds and links cleanly.Migration matrix
Task 4 entry in
doc/F3DOCK_MIGRATION_MATRIX.mdupdated to Landed. Task 5 (hinge-joined two-domain integration test) remains.Stacks on top of #28 (already merged into
master).