leonarski_fandClaude Opus 5.5 f800669839 jfjoch_mr_replay: --af-model's molecular replacement re-run on a run's merged MTZ files ...

A developer utility, not installed: the search, the decision and the hand
check run on the answer's p.mtz (and the twin hypothesis' p_twin_<group>.mtz)
that a rugnux run wrote, so a survey of the search over every dataset with a
predicted model takes minutes instead of a reprocessing per set. The hand
check of an ENANTIOMORPH decision moves from the rugnux driver into
CheckEnantiomorphHand, which both call; unchanged.

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EizBKhTqrAYago9KJG3dA3

2026-10-11 20:50:47 +02:00

..

CMakeLists.txt

rugnux --af-model: anomalous veto on the enantiomorph, search on the GPU, cheaper rescoring

2026-10-11 17:10:48 +02:00

ModelDensityGPU.cu

rugnux: model validation's structure factors and maps on the GPU

2026-10-09 12:38:37 +02:00

ModelDensityGPU.h

rugnux: model validation's structure factors and maps on the GPU

2026-10-09 12:38:37 +02:00

ModelFFT.cpp

Move the atomic-model code to image_analysis/structure_refinement/ and WriteModel to writer/

2026-10-07 14:05:37 +02:00

ModelFFT.h

Move the atomic-model code to image_analysis/structure_refinement/ and WriteModel to writer/

2026-10-07 14:05:37 +02:00

ModelGrid.cpp

ModelGrid: an atom's points within its radius are gathered, then gridded in one vectorised pass

2026-10-10 10:47:27 +02:00

ModelGrid.h

Move the atomic-model code to image_analysis/structure_refinement/ and WriteModel to writer/

2026-10-07 14:05:37 +02:00

ModelMaskGPU.cu

ModelMaskGPU: gemmi's shrink step, so fine rigid-body zones stay on the GPU

2026-10-09 12:38:37 +02:00

ModelMaskGPU.h

ModelMaskGPU: gemmi's shrink step, so fine rigid-body zones stay on the GPU

2026-10-09 12:38:37 +02:00

ModelScaleGPU.cu

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

ModelScaleGPU.h

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

ModelScaling.cpp

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

ModelScaling.h

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

ModelStructureFactorsGPU.cpp

Merge branch 'modelpar' into gpusf

2026-10-09 13:51:41 +02:00

ModelStructureFactorsGPU.cu

rugnux: model validation's structure factors and maps on the GPU

2026-10-09 12:38:37 +02:00

ModelStructureFactorsGPU.h

Merge branch 'modelpar' into gpusf

2026-10-09 13:51:41 +02:00

ModelStructureFactorsGPUEngine.h

rugnux: model validation's structure factors and maps on the GPU

2026-10-09 12:38:37 +02:00

ModelValidation.cpp

rugnux --af-model: hand check reads only the anomalous map, on MR's placement and solvent

2026-10-11 18:11:01 +02:00

ModelValidation.h

rugnux --af-model: hand check reads only the anomalous map, on MR's placement and solvent

2026-10-11 18:11:01 +02:00

MolecularReplacement.cpp

jfjoch_mr_replay: --af-model's molecular replacement re-run on a run's merged MTZ files

2026-10-11 20:50:47 +02:00

MolecularReplacement.h

jfjoch_mr_replay: --af-model's molecular replacement re-run on a run's merged MTZ files

2026-10-11 20:50:47 +02:00

MolecularReplacementGPU.cu

rugnux --af-model: anomalous veto on the enantiomorph, search on the GPU, cheaper rescoring

2026-10-11 17:10:48 +02:00

MolecularReplacementGPU.h

rugnux --af-model: anomalous veto on the enantiomorph, search on the GPU, cheaper rescoring

2026-10-11 17:10:48 +02:00

RigidBodyGPU.cpp

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

RigidBodyGPU.cu

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

RigidBodyGPU.h

Merge branch 'modelpar' into gpusf

2026-10-09 13:51:41 +02:00

RigidBodyGPUEngine.h

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

RigidBodyRefine.cpp

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

RigidBodyRefine.h

--model: the bulk-solvent b_sol ceiling follows the model's atomic B

2026-10-10 20:47:04 +02:00

SigmaA.cpp

Move the atomic-model code to image_analysis/structure_refinement/ and WriteModel to writer/

2026-10-07 14:05:37 +02:00

SigmaA.h

Move the atomic-model code to image_analysis/structure_refinement/ and WriteModel to writer/

2026-10-07 14:05:37 +02:00