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leonarski_fandClaude Opus 5 46c50ac744 tests: the merged MTZ's base dataset, which nothing covered 
WriteReflections had no test at all, and the defect it hid was invisible to two
of the three libraries that read an MTZ: with the data dataset written at id 0 -
the id reserved for HKL_base - gemmi and iotbx still returned the real
wavelength, and only CCP4's mtzinfo fell back to the 1.54187 A Cu K-alpha
default. iotbx reading such a file reports two datasets both numbered 0.

The test writes a merged MTZ through the real writer at a wavelength well away
from that default, reads the file back, and asserts the layout the report
depends on: HKL_base at id 0, the data dataset at id 1 carrying the wavelength,
and every data column owned by the data dataset rather than the base - that
ownership is what the reported wavelength is read off. Cell and space group are
checked with it, since they travel in the same header.

Verified against the pre-fix writer (base absent, H K L added on the data
dataset): it fails on the dataset count.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
2026-09-02 14:48:48 +02:00
..
crystfel
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
data
v1.0.0-rc.160 (#70)
2026-07-19 09:39:28 +02:00
test_data
v1.0.0-rc.160 (#70)
2026-07-19 09:39:28 +02:00
xds
v1.0.0-rc.134 (#43)
2026-04-09 13:30:47 +02:00
xds_durin
version 1.0.0-rc.13
2024-10-05 13:14:49 +02:00
xds_neggia
version 1.0.0-rc.13
2024-10-05 13:14:49 +02:00
AcquisitionCountersTest.cpp
v1.0.0-rc.36
2025-05-05 19:32:22 +02:00
AdaptiveSpotFinderCPUTest.cpp
Adaptive spot finding: the ring threshold replaces the floor, not the local test
2026-08-28 15:30:39 +02:00
AdaptiveSpotFinderGPUTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
AdaptiveThresholdTest.cpp
Adaptive spot finding: the ring threshold replaces the floor, not the local test
2026-08-28 15:30:39 +02:00
AnisotropyAnalysisTest.cpp
v1.0.0-rc.164 (#74)
2026-08-26 22:47:00 +02:00
AutoIncrVectorTest.cpp
v1.0.0-rc.139 (#49)
2026-04-29 09:50:50 +02:00
AzimuthalIntegrationTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
BeamCenterFromBackgroundTest.cpp
tests: give both beam-centre estimators a case with the detector tilted
2026-08-30 08:37:55 +02:00
BeamCenterFromSpotsTest.cpp
tests: give both beam-centre estimators a case with the detector tilted
2026-08-30 08:37:55 +02:00
BraggIntegrationEngineCompressedImageTest.cpp
v1.0.0-rc.156 (#66)
2026-07-03 19:18:56 +02:00
BraggIntegrationEngineGPUTest.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
BraggStencilTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
BSLZ4DecoderGPUFuzzTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
BSLZ4DecoderGPUTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
CalcBraggPredictionTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
CalibrationTest.cpp
calibration: a fit that hands back the file's own tilt is not a calibration
2026-09-02 09:37:46 +02:00
CBORTest.cpp
grid scan: say how the stationary spindle angle is stated, and pin it
2026-09-02 11:04:29 +02:00
CCTest.cpp
v1.0.0-rc.146 (#56)
2026-05-28 18:48:35 +02:00
CheckImageOutput.h
v1.0.0-rc.36
2025-05-05 19:32:22 +02:00
CMakeLists.txt
tests: the merged MTZ's base dataset, which nothing covered
2026-09-02 14:48:48 +02:00
CoordTest.cpp
v1.0.0-rc.41
2025-06-10 18:14:04 +02:00
CrystalLatticeTest.cpp
indexing: refuse a coplanar candidate, and search the plane normal when the shortlist is flat
2026-08-29 20:31:20 +02:00
DetectorGeometryTest.cpp
v1.0.0-rc.103 (#8)
2025-11-19 09:40:50 +01:00
DetectorSettingsTest.cpp
v1.0.0-rc.139 (#49)
2026-04-29 09:50:50 +02:00
DetectorSetupTest.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
DetGeomCalibTest.cpp
calibration: an option to hold the detector tilt fixed
2026-08-30 20:44:12 +02:00
DiffractionExperimentTest.cpp
grid scan: say how the stationary spindle angle is stated, and pin it
2026-09-02 11:04:29 +02:00
DiffractionGeometryTest.cpp
reader: place a detector swung out on a 2theta arm where the file says it stands
2026-08-30 12:36:46 +02:00
DiffractionSpotTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
enospc_shim.c
SHIM library improvements from the HDF Group
2026-05-08 11:39:51 +02:00
FPGAFrameGeneratorTest.cpp
version 1.0.0-rc.25
2024-11-22 21:25:20 +01:00
FPGAHLSModulesTest.cpp
v1.0.0-rc.91
2025-10-20 20:43:44 +02:00
FPGAHostWriterTest.cpp
v1.0.0-rc.34
2025-04-14 11:52:06 +02:00
FPGAIntegrationTest.cpp
v1.0.0-rc.97
2025-11-09 12:42:27 +01:00
FPGANetworkTest.cpp
v1.0.0-rc.72
2025-09-08 20:28:59 +02:00
FPGAPTPTest.cpp
v1.0.0-rc.72
2025-09-08 20:28:59 +02:00
FPGASpotFindingUnitTest.cpp
v.1.0.0-rc.32
2025-03-24 12:16:33 +01:00
FrameTransformationTest.cpp
v1.0.0-rc.156 (#66)
2026-07-03 19:18:56 +02:00
FrenchWilsonTest.cpp
symmetry: carry the space group as the group, not as its number
2026-08-31 07:16:43 +02:00
GoniometerAxisTest.cpp
v1.0.0-rc49
2025-06-18 15:19:18 +02:00
GridScanSettingsTest.cpp
grid scan: the snake reverses on the acquisition row, not the display row
2026-09-02 10:57:15 +02:00
HDF5WritingTest.cpp
writer: the direct beam beside the beam centre in the NXmx master
2026-09-01 15:12:29 +02:00
HistogramTest.cpp
v1.0.0-rc.121 (#28)
2025-12-12 21:24:20 +01:00
HKLKeyTest.cpp
v1.0.0-rc.124 (#31)
2026-02-01 13:29:33 +01:00
ImageBufferTest.cpp
v1.0.0-rc.128 (#35)
2026-03-03 22:24:44 +01:00
ImageMetadataTest.cpp
v1.0.0-rc.103 (#8)
2025-11-19 09:40:50 +01:00
ImagePreprocessorGPUFusedTest.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
ImageSpotFinderCPUTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
ImageSpotFinderGPUTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
IndexingUnitTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
JFCalibrationTest.cpp
v1.0.0-rc.36
2025-05-05 19:32:22 +02:00
JFConversionTest.cpp
version 1.0.0-rc.25
2024-11-22 21:25:20 +01:00
jfjoch_hdf5_enospc_test.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
JFJochReaderTest.cpp
grid scan: say how the stationary spindle angle is stated, and pin it
2026-09-02 11:04:29 +02:00
JFJochReceiverIntegrationTest.cpp
v1.0.0-rc.150 (#60)
2026-06-15 20:24:15 +02:00
JFJochReceiverLiteTest.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
JFJochReceiverPlotsTest.cpp
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
JFJochReceiverProcessingTest.cpp
v1.0.0-rc.160 (#70)
2026-07-19 09:39:28 +02:00
JFJochStateMachineTest.cpp
Test: a failed calibration now leaves the machine in Error, not Inactive
2026-08-28 10:01:49 +02:00
JFPedestalTest.cpp
version 1.0.0-rc.25
2024-11-22 21:25:20 +01:00
JPEGTest.cpp
v1.0.0-rc.40
2025-05-28 18:49:27 +02:00
LatticeReductionTest.cpp
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
LatticeSearchTest.cpp
lattice: transpose the change of basis to a primitive cell, as everywhere else
2026-08-31 07:17:00 +02:00
LoadReferenceMtzFreeFlagsTest.cpp
v1.0.0-rc.159 (#69)
2026-07-13 13:54:03 +02:00
LossyFilterTest.cpp
version 1.0.0-rc.25
2024-11-22 21:25:20 +01:00
MergeScaleTest.cpp
symmetry: carry the space group as the group, not as its number
2026-08-31 07:16:43 +02:00
ModelValidationTest.cpp
model validation: write the model as it was placed
2026-09-02 14:47:38 +02:00
ModuleSummationTest.cpp
version 1.0.0-rc.27 minor fixes
2024-12-04 20:58:51 +01:00
MovingAverageTest.cpp
v1.0.0-rc.31
2025-03-02 13:15:28 +01:00
MultiLatticeSearchTest.cpp
v1.0.0-rc.148 (#58)
2026-06-08 08:30:35 +02:00
nxmx_geometry_dials_test.py
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
ParallelForTest.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
PedestalCalcTest.cpp
v1.0.0-rc.97
2025-11-09 12:42:27 +01:00
PixelMaskTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
PreflightTest.cpp
v1.0.0-rc.165 (#75)
2026-08-27 22:16:54 +02:00
PreviewCounterTest.cpp
version 1.0.0-rc.25
2024-11-22 21:25:20 +01:00
RawToConvertedGeometryTest.cpp
v1.0.0-rc.97
2025-11-09 12:42:27 +01:00
RegressionTest.cpp
1.0.0-rc.89
2025-10-01 22:54:40 +02:00
ReindexAmbiguityTest.cpp
symmetry: carry the space group as the group, not as its number
2026-08-31 07:16:43 +02:00
ResolutionShellsTest.cpp
v1.0.0-rc.91
2025-10-20 20:43:44 +02:00
ResultReportTest.cpp
model: build the null only where the model claims something
2026-09-02 14:06:29 +02:00
RfreeFlagsTest.cpp
symmetry: carry the space group as the group, not as its number
2026-08-31 07:16:43 +02:00
RingsFromProfileTest.cpp
calibration: take the beam centre from the rings too
2026-08-31 17:38:36 +02:00
ROIIntegrationCPUTest.cpp
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
ROIIntegrationGPUTest.cpp
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
ROIMapTest.cpp
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
RotationIndexerTest.cpp
indexing: tell an indexer that failed apart from one that found nothing
2026-08-29 15:30:28 +02:00
RugnuxLargeTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
RugnuxTest.cpp
v1.0.0-rc.164 (#74)
2026-08-26 22:47:00 +02:00
SearchSpaceGroupTest.cpp
symmetry: a zone whose absences were never measurable must not outrank a dead one
2026-08-31 07:17:26 +02:00
SearchSpaceGroupTwinTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
ShadowFinderTest.cpp
v1.0.0.rc-162 (#72)
2026-08-25 08:21:39 +02:00
SpotExtractorGPUParityTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
SpotUtilsTest.cpp
rugnux: measure the spot budget instead of taking it as given
2026-08-28 19:02:02 +02:00
StatusVectorTest.cpp
v1.0.0-rc.127 (#34)
2026-03-02 15:57:12 +01:00
StreamWriterTest.cpp
v1.0.0-rc.97
2025-11-09 12:42:27 +01:00
StrongPixelSetTest.cpp
Spot finding: bound how large a spot may be, not how bright
2026-08-28 11:49:49 +02:00
SyntheticMergedReflections.h
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
TCPImagePusherTest.cpp
v1.0.0-rc.157 (#67)
2026-07-11 07:19:11 +02:00
TestData.h
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
ThreadSafeFIFOSetTest.cpp
v1.0.0-rc.135 (#44)
2026-04-16 11:59:59 +02:00
TIFFTest.cpp
v1.0.0-rc.153 (#63)
2026-06-23 20:29:49 +02:00
TimeTest.cpp
v1.0.0-rc.96 (#1)
2025-11-02 13:45:57 +01:00
TopPixelsTest.cpp
v1.0.0-rc.121 (#28)
2025-12-12 21:24:20 +01:00
UnitCellTest.cpp
v1.0.0-rc.146 (#56)
2026-05-28 18:48:35 +02:00
WriteReflectionsTest.cpp
tests: the merged MTZ's base dataset, which nothing covered
2026-09-02 14:48:48 +02:00
XDSPluginTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00
XtalOptimizerTest.cpp
refine: fit the direction of the goniometer axis, not its length
2026-09-01 18:36:32 +02:00
ZMQImagePusherTest.cpp
v1.0.0-rc.129 (#36)
2026-03-05 22:13:12 +01:00
ZMQMetadataSocketTest.cpp
v1.0.0-rc.133
2026-03-26 20:50:33 +01:00
ZMQPreviewSocketTest.cpp
version 1.0.0-rc.25
2024-11-22 21:25:20 +01:00
ZSTDCompressorTest.cpp
v1.0.0.rc-161 (#71)
2026-08-13 17:03:10 +02:00