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This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use. * rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell. * rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged. * rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set. * rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme. * rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free. * rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry. * Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md. * Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
221 lines
7.6 KiB
C++
221 lines
7.6 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include <catch2/catch_all.hpp>
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#include <fstream>
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#include "../writer/HDF5Objects.h"
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#include "../receiver/JFJochReceiverService.h"
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#include "../writer/StreamWriter.h"
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#include "../image_pusher/HDF5FilePusher.h"
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#include "../image_puller/TestImagePuller.h"
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TEST_CASE("JFJochReceiverLite", "[JFJochReceiver]") {
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Logger logger("JFJochReceiverLite");
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RegisterHDF5Filter();
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const uint16_t nthreads = 4;
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DiffractionExperiment experiment(DetDECTRIS(2068, 2164, "Test", {}));
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experiment.ImagesPerTrigger(5).NumTriggers(1).UseInternalPacketGenerator(true).ImagesPerFile(2)
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.FilePrefix("crystal_test_lite").JungfrauConvPhotonCnt(false).SetFileWriterFormat(
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FileWriterFormat::NXmxVDS).OverwriteExistingFiles(true)
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.DetectorDistance_mm(75).BeamY_pxl(1136).BeamX_pxl(1090).IncidentEnergy_keV(12.4)
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.SetUnitCell(UnitCell{.a = 36.9, .b = 78.95, .c = 78.95, .alpha =90, .beta = 90, .gamma = 90});
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PixelMask pixel_mask(experiment);
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// Load example image
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HDF5ReadOnlyFile data("../../tests/test_data/compression_benchmark.h5");
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HDF5DataSet dataset(data, "/entry/data/data");
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HDF5DataSpace file_space(dataset);
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REQUIRE(file_space.GetDimensions()[2] == experiment.GetXPixelsNum());
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REQUIRE(file_space.GetDimensions()[1] == experiment.GetYPixelsNum());
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std::vector<int16_t> image_conv (file_space.GetDimensions()[1] * file_space.GetDimensions()[2]);
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std::vector<hsize_t> start = {4,0,0};
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std::vector<hsize_t> file_size = {1, file_space.GetDimensions()[1], file_space.GetDimensions()[2]};
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dataset.ReadVector(image_conv, start, file_size);
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HDF5FilePusher pusher;
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auto puller = std::make_shared<TestImagePuller>();
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StartMessage start_msg;
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experiment.FillMessage(start_msg);
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puller->Put(ImagePullerOutput{
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.cbor = std::make_shared<CBORStream2DeserializerOutput>(start_msg)
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});
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DataMessage data_msg;
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data_msg.image = CompressedImage(image_conv, file_space.GetDimensions()[2], file_space.GetDimensions()[1]);
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for (int i = 0; i < 5; i++) {
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data_msg.number = i;
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puller->Put(ImagePullerOutput{
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.cbor = std::make_shared<CBORStream2DeserializerOutput>(data_msg)
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});
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}
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EndMessage end_msg{};
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puller->Put(ImagePullerOutput{
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.cbor = std::make_shared<CBORStream2DeserializerOutput>(end_msg)
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});
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AcquisitionDeviceGroup group;
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JFJochReceiverService service(group, logger, pusher);
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service.NumThreads(nthreads);
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// No progress value at the start of measurement
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REQUIRE(!service.GetProgress().has_value());
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SpotFindingSettings settings = DiffractionExperiment::DefaultDataProcessingSettings();
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settings.signal_to_noise_threshold = 2.5;
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settings.photon_count_threshold = 5;
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settings.min_pix_per_spot = 1;
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settings.max_pix_per_spot = 200;
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settings.high_resolution_limit = 2.0;
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settings.low_resolution_limit = 50.0;
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service.SetSpotFindingSettings(settings);
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service.Indexing(experiment.GetIndexingSettings());
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service.Start(experiment, pixel_mask, nullptr, puller);
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auto receiver_out = service.Stop();
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CHECK(receiver_out.efficiency == 1.0);
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REQUIRE(receiver_out.status.indexing_rate);
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CHECK(receiver_out.status.indexing_rate.value() == 1.0);
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CHECK(receiver_out.status.images_sent == experiment.GetImageNum());
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CHECK(!receiver_out.status.cancelled);
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// No progress value at the end of the measurement
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REQUIRE(!service.GetProgress().has_value());
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}
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TEST_CASE("JFJochReceiverLite_Cancel", "[JFJochReceiver]") {
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Logger logger("JFJochReceiverLite_Cancel");
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RegisterHDF5Filter();
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const uint16_t nthreads = 4;
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DiffractionExperiment experiment(DetDECTRIS(2068, 2164, "Test", {}));
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experiment.ImagesPerTrigger(5).NumTriggers(1).UseInternalPacketGenerator(true).ImagesPerFile(2)
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.FilePrefix("crystal_test_lite").JungfrauConvPhotonCnt(false).SetFileWriterFormat(
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FileWriterFormat::NXmxVDS).OverwriteExistingFiles(true)
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.DetectorDistance_mm(75).BeamY_pxl(1136).BeamX_pxl(1090).IncidentEnergy_keV(12.4)
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.SetUnitCell(UnitCell{.a = 36.9, .b = 78.95, .c = 78.95, .alpha =90, .beta = 90, .gamma = 90});
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PixelMask pixel_mask(experiment);
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HDF5FilePusher pusher;
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auto puller = std::make_shared<TestImagePuller>();
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AcquisitionDeviceGroup group;
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JFJochReceiverService service(group, logger, pusher);
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service.Indexing(experiment.GetIndexingSettings());
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service.NumThreads(nthreads);
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// No progress value at the start of measurement
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REQUIRE(!service.GetProgress().has_value());
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service.Start(experiment, pixel_mask, nullptr, puller);
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std::this_thread::sleep_for(std::chrono::seconds(10));
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service.Cancel(false);
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auto receiver_out = service.Stop();
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CHECK(receiver_out.efficiency == 0.0);
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CHECK(receiver_out.status.cancelled);
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}
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TEST_CASE("JFJochReceiverLite_DarkMask", "[JFJochReceiver]") {
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Logger logger("JFJochReceiverLite_DarkMask");
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RegisterHDF5Filter();
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const uint16_t nthreads = 4;
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DiffractionExperiment experiment(DetDECTRIS(2068, 2164, "Test", {}));
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DarkMaskSettings mask_settings;
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mask_settings.NumberOfFrames(10).MaxCounts(1).MaxFramesWithCounts(5);
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experiment.Mode(DetectorMode::DarkMask).ImportDarkMaskSettings(mask_settings);
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PixelMask pixel_mask(experiment);
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HDF5FilePusher pusher;
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auto puller = std::make_shared<TestImagePuller>();
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StartMessage start_msg;
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experiment.FillMessage(start_msg);
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puller->Put(ImagePullerOutput{
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.cbor = std::make_shared<CBORStream2DeserializerOutput>(start_msg)
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});
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std::vector<uint16_t> image(experiment.GetPixelsNum(), 0);
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image[1] = 1;
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image[2] = 2;
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image[3] = 3;
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std::vector<uint16_t> image_last(experiment.GetPixelsNum(), 0);
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image_last[1] = 0;
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image_last[2] = 0;
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image_last[3] = 0;
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image_last[68] = 10000;
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for (int i = 0; i < experiment.GetFrameNum(); i++) {
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DataMessage data_msg;
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if (i == experiment.GetFrameNum() - 1)
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data_msg.image = CompressedImage(image_last, experiment.GetXPixelsNum(), experiment.GetYPixelsNum());
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else
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data_msg.image = CompressedImage(image, experiment.GetXPixelsNum(), experiment.GetYPixelsNum());
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data_msg.number = i;
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puller->Put(ImagePullerOutput{
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.cbor = std::make_shared<CBORStream2DeserializerOutput>(data_msg)
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});
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}
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EndMessage end_msg{};
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puller->Put(ImagePullerOutput{
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.cbor = std::make_shared<CBORStream2DeserializerOutput>(end_msg)
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});
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AcquisitionDeviceGroup group;
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JFJochReceiverService service(group, logger, pusher);
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service.NumThreads(nthreads);
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// No progress value at the start of measurement
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REQUIRE(!service.GetProgress().has_value());
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service.Start(experiment, pixel_mask, nullptr, puller);
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auto receiver_out = service.Stop();
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CHECK(receiver_out.efficiency == 1.0);
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CHECK(receiver_out.status.images_sent == 0);
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CHECK(receiver_out.dark_mask_result.size() == experiment.GetPixelsNum());
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CHECK(receiver_out.dark_mask_result[0] == 0);
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CHECK(receiver_out.dark_mask_result[1] == 0);
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CHECK(receiver_out.dark_mask_result[2] != 0);
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CHECK(receiver_out.dark_mask_result[3] != 0);
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CHECK(receiver_out.dark_mask_result[4] == 0);
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CHECK(receiver_out.dark_mask_result[68] == 0);
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CHECK(!receiver_out.status.cancelled);
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// No progress value at the end of the measurement
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REQUIRE(!service.GetProgress().has_value());
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} |