leonarski_fandClaude Opus 5
80e10f51b3
rugnux now says whether a dataset's fall-off is direction-dependent, and by how much. It corrects nothing and truncates nothing: no intensity is changed, no reflection is dropped on a directional criterion, and the written files do not depend on direction at all. Two quantities, because they are not the same thing. The anisotropic deltaB is the range of the principal components of the anisotropy tensor - a rate of fall-off. The diffraction limit along each principal direction is where <I/sigma(I)> in a 20 degree cone falls through 2 - where signal actually runs out. One battery case has only 0.28 A between its directional limits and a 58x ratio in cone <I/sigma>, so reporting either alone would miss it. The tensor is a Laue-constrained deviatoric ADP tensor fitted on INTENSITIES with no positivity cut, by weighted Gauss-Newton over 12 shells x 60 directions with a free constant per shell. Fitting amplitudes after a positivity cut, which is what xtriage and ctruncate do, destroys about 40% of the measured anisotropy - the cut keeps only the positive noise excursions in whichever direction has died, and that is the direction carrying the signal. Against the same 38 merged files rugnux reads 1.24x xtriage's eigenvalue spread and 1.61x ctruncate's; on strong near-isotropic data all three agree to a few percent, and they diverge exactly where a direction has died. The verdict is gated three ways - not detected, detected, or cannot determine - against the dataset's own systematic floor, measured in the tensor directions its Laue symmetry forbids. The floor cannot be measured on merged reflections, which have exact Laue symmetry by construction, so the floor is taken from the unmerged observations and the verdict is "cannot determine" without them. Triclinic has no forbidden subspace and always returns cannot determine. A cubic crystal returns exactly zero, because that is its symmetry and not a measurement. A second axis reports the resolution signature: a genuine Debye-Waller fall-off is linear through the origin in s^2, and a deficit that is flat is something else. Magnitude alone had promoted a crystal that is 68% not a Debye-Waller B into the top five of this battery; it now reads not detected with the caution attached. Following Sheriff & Hendrickson (1987) Acta Cryst. A43, 118-121 for the tensor and Popov & Bourenkov (2003) Acta Cryst. D59, 1145-1153 for the estimator. The directional limits are written as jfjoch_ local mmCIF items rather than _reflns.pdbx_aniso_diffraction_limit_*, whose dictionary definition is explicitly the ellipsoid fitted to a diffraction cut-off surface - a construction rugnux does not perform. The generic anisotropic B tensor items are written. Changes no existing number; only REPORT_VERSION moves, 1 to 2. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
117 lines
3.9 KiB
CMake
117 lines
3.9 KiB
CMake
ADD_EXECUTABLE(jfjoch_test
|
|
DiffractionExperimentTest.cpp
|
|
RawToConvertedGeometryTest.cpp
|
|
../common/RawToConvertedGeometry.h
|
|
../common/DiffractionExperiment.h
|
|
CheckImageOutput.h
|
|
FPGAIntegrationTest.cpp
|
|
StrongPixelSetTest.cpp
|
|
AdaptiveThresholdTest.cpp
|
|
AdaptiveSpotFinderCPUTest.cpp
|
|
ZSTDCompressorTest.cpp
|
|
FrameTransformationTest.cpp
|
|
HDF5WritingTest.cpp PedestalCalcTest.cpp
|
|
ZMQImagePusherTest.cpp StreamWriterTest.cpp
|
|
CoordTest.cpp JFJochStateMachineTest.cpp
|
|
JFJochReceiverIntegrationTest.cpp
|
|
AcquisitionCountersTest.cpp
|
|
IndexingUnitTest.cpp
|
|
ThreadSafeFIFOSetTest.cpp
|
|
FPGANetworkTest.cpp
|
|
JFPedestalTest.cpp
|
|
JFCalibrationTest.cpp
|
|
AzimuthalIntegrationTest.cpp
|
|
StatusVectorTest.cpp
|
|
CBORTest.cpp
|
|
DetectorGeometryTest.cpp DetectorSetupTest.cpp DiffractionGeometryTest.cpp
|
|
FPGASpotFindingUnitTest.cpp
|
|
PreviewCounterTest.cpp
|
|
FPGAFrameGeneratorTest.cpp
|
|
FPGAHostWriterTest.cpp
|
|
DiffractionSpotTest.cpp
|
|
TIFFTest.cpp
|
|
JFJochReceiverProcessingTest.cpp
|
|
JPEGTest.cpp
|
|
HistogramTest.cpp
|
|
ROIMapTest.cpp
|
|
ROIIntegrationCPUTest.cpp
|
|
ROIIntegrationGPUTest.cpp
|
|
BraggIntegrationEngineGPUTest.cpp
|
|
BraggIntegrationEngineCompressedImageTest.cpp
|
|
BraggStencilTest.cpp
|
|
LossyFilterTest.cpp
|
|
ImageBufferTest.cpp
|
|
PixelMaskTest.cpp
|
|
RegressionTest.cpp
|
|
FPGAHLSModulesTest.cpp
|
|
ZMQPreviewSocketTest.cpp
|
|
DetectorSettingsTest.cpp
|
|
AutoIncrVectorTest.cpp
|
|
ModuleSummationTest.cpp
|
|
ZMQMetadataSocketTest.cpp
|
|
JFJochReaderTest.cpp
|
|
ShadowFinderTest.cpp
|
|
ParallelForTest.cpp
|
|
RugnuxTest.cpp
|
|
ResultReportTest.cpp
|
|
RugnuxLargeTest.cpp
|
|
TestData.h
|
|
MovingAverageTest.cpp
|
|
ImageMetadataTest.cpp
|
|
JFJochReceiverLiteTest.cpp
|
|
GridScanSettingsTest.cpp
|
|
JFJochReceiverPlotsTest.cpp
|
|
GoniometerAxisTest.cpp
|
|
DetGeomCalibTest.cpp
|
|
RingsFromProfileTest.cpp
|
|
CalibrationTest.cpp
|
|
XtalOptimizerTest.cpp
|
|
CrystalLatticeTest.cpp
|
|
FPGAPTPTest.cpp
|
|
ResolutionShellsTest.cpp
|
|
ImageSpotFinderCPUTest.cpp
|
|
ImageSpotFinderGPUTest.cpp
|
|
BSLZ4DecoderGPUTest.cpp
|
|
BSLZ4DecoderGPUFuzzTest.cpp
|
|
ImagePreprocessorGPUFusedTest.cpp
|
|
AdaptiveSpotFinderGPUTest.cpp
|
|
SpotExtractorGPUParityTest.cpp
|
|
CalcBraggPredictionTest.cpp
|
|
SpotUtilsTest.cpp
|
|
LatticeSearchTest.cpp
|
|
TimeTest.cpp
|
|
RotationIndexerTest.cpp
|
|
TopPixelsTest.cpp
|
|
HKLKeyTest.cpp
|
|
TCPImagePusherTest.cpp
|
|
SearchSpaceGroupTest.cpp
|
|
SearchSpaceGroupTwinTest.cpp
|
|
SyntheticMergedReflections.h
|
|
XDSPluginTest.cpp
|
|
MergeScaleTest.cpp
|
|
AnisotropyAnalysisTest.cpp
|
|
RfreeFlagsTest.cpp
|
|
FrenchWilsonTest.cpp
|
|
ReindexAmbiguityTest.cpp
|
|
LoadReferenceMtzFreeFlagsTest.cpp
|
|
UnitCellTest.cpp
|
|
CCTest.cpp
|
|
MultiLatticeSearchTest.cpp
|
|
LatticeReductionTest.cpp
|
|
BeamCenterFromBackgroundTest.cpp
|
|
BeamCenterFromSpotsTest.cpp
|
|
)
|
|
|
|
target_link_libraries(jfjoch_test Catch2WithMain JFJochBroker JFJochReceiver JFJochReader JFJochStreamWriter
|
|
Rugnux JFJochImageAnalysis JFJochCommon JFJochHLSSimulation JFJochPreview
|
|
jfjoch_xds_plugin)
|
|
target_include_directories(jfjoch_test PRIVATE .)
|
|
|
|
find_package(Threads REQUIRED)
|
|
|
|
add_library(enospc_shim MODULE enospc_shim.c)
|
|
target_link_libraries(enospc_shim PRIVATE Threads::Threads dl)
|
|
set_target_properties(enospc_shim PROPERTIES PREFIX "" POSITION_INDEPENDENT_CODE ON) # remove "lib"
|
|
|
|
ADD_EXECUTABLE(jfjoch_hdf5_enospc_test jfjoch_hdf5_enospc_test.cpp)
|
|
target_link_libraries(jfjoch_hdf5_enospc_test Catch2WithMain JFJochWriter) |