leonarski_fandClaude Opus 5.5 49384c4aa8 Merge branch 'mv-ncs' into rc175: models expanded by their strict NCS operators; the written cell follows the model's indexing ...

Exact: p.hkl md5 and MTZ reflection data identical on 18 sets. 4nwv R-free 0.545 -> 0.297 and cell in the depositor's
frame; written cells corrected on 9rcs, 9b22, 9qw8, myob_x06da_powder_1.

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

2026-10-10 13:36:31 +02:00

..

CMakeLists.txt

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

2026-10-09 12:38:37 +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

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

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

ModelScaleGPU.h

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

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

ModelScaling.cpp

ModelScaling: the LM matrices after an accepted step reuse the step's exp(-B/4 h.h)

2026-10-10 11:22:26 +02:00

ModelScaling.h

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

2026-10-07 14:05:37 +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

Merge branch 'mv-ncs' into rc175: models expanded by their strict NCS operators; the written cell follows the model's indexing

2026-10-10 13:36:31 +02:00

ModelValidation.h

rugnux --model: score the twin hypothesis too, and take the maps from the merge the model prefers

2026-10-09 19:40:22 +02:00

RigidBodyGPU.cpp

GPU engines wait for their stream before their buffers go; a lost context fails where it is seen

2026-10-10 10:59:24 +02:00

RigidBodyGPU.cu

Merge branch 'modelpar' into gpusf

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

RigidBodyGPU.h

Merge branch 'modelpar' into gpusf

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

RigidBodyGPUEngine.h

Merge branch 'modelpar' into gpusf

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

RigidBodyRefine.cpp

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

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

RigidBodyRefine.h

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

2026-10-07 14:05:37 +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