Datasets may be confidential; sample names and measured unit cells committed to the repo can leak outside the group working on them. Scrub existing occurrences and add a "No sample identities in the repository" section to CLAUDE.md (forbidden: sample/dataset names, internal codes, measured cells tied to a sample; fine: space group / lattice / twinning descriptors). - Comments: replace internal dataset codes and protein names with the crystallographic situation they illustrate (centred vs pseudo-symmetric, holohedral, cubic, F-cubic/hexagonal, ...). - Docs: same, in the analysis/writer/stream references and example configs. - Tests: rename sample-named identifiers, TEST_CASE names, file prefixes and asserted labels to neutral crystallographic names (e.g. tetragonal_uc); behaviour unchanged. Reduce the CrystFEL reference PDB to a bare CRYST1 cell file (cell.pdb) and rename the reference data file. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
186 lines
6.8 KiB
C++
186 lines
6.8 KiB
C++
// SPDX-FileCopyrightText: 2026 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 <filesystem>
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#include "../common/DiffractionExperiment.h"
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#include "../common/ScanResultGenerator.h"
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#include "../writer/FileWriter.h"
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#include "../reader/JFJochHDF5Reader.h"
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#include "../rugnux/Rugnux.h"
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#include "../rugnux/RugnuxCommandLine.h"
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namespace {
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// Write a small VDS dataset of `n` flat images and return nothing (prefix_master.h5 +
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// prefix_data_000001.h5 land in the test working directory).
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void WriteTestDataset(const std::string &prefix, int n) {
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RegisterHDF5Filter();
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DiffractionExperiment x(DetJF(1));
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x.FilePrefix(prefix).ImagesPerTrigger(n).OverwriteExistingFiles(true);
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x.BitDepthImage(16).ImagesPerFile(n).SetFileWriterFormat(FileWriterFormat::NXmxVDS).PixelSigned(true);
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x.Compression(CompressionAlgorithm::NO_COMPRESSION);
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x.BeamX_pxl(512).BeamY_pxl(256).DetectorDistance_mm(150).IncidentEnergy_keV(WVL_1A_IN_KEV)
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.FrameTime(std::chrono::microseconds(500), std::chrono::microseconds(10));
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std::vector<int16_t> image(x.GetPixelsNum(), 5);
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StartMessage start_message;
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x.FillMessage(start_message);
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FileWriter file_set(start_message);
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ScanResultGenerator generator(x);
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for (int i = 0; i < n; i++) {
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DataMessage message{};
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message.image = CompressedImage(image, x.GetXPixelsNum(), x.GetYPixelsNum());
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message.number = i;
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REQUIRE_NOTHROW(file_set.WriteHDF5(message));
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generator.Add(message);
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}
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EndMessage end_message;
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end_message.max_image_number = n;
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generator.FillEndMessage(end_message);
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file_set.WriteHDF5(end_message);
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file_set.Finalize();
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}
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}
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TEST_CASE("Rugnux_AzInt", "[HDF5][Full]") {
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WriteTestDataset("process_azint_in", 8);
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JFJochHDF5Reader reader;
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REQUIRE_NOTHROW(reader.ReadFile("process_azint_in_master.h5"));
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auto dataset = reader.GetDataset();
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REQUIRE(dataset);
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ProcessConfig config;
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config.mode = ProcessMode::AzimuthalIntegration;
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config.nthreads = 2;
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config.output_prefix = "process_azint_out";
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Rugnux process(reader, dataset->experiment, *dataset->pixel_mask, config);
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ProcessResult result;
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REQUIRE_NOTHROW(result = process.Run());
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CHECK_FALSE(result.cancelled);
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CHECK(result.images_processed == 8);
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REQUIRE(result.written_master_path.has_value());
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{
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// The _process.h5 links back to the source images and carries an azimuthal profile per image.
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JFJochHDF5Reader out;
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REQUIRE_NOTHROW(out.ReadFile("process_azint_out_process.h5"));
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CHECK(out.GetNumberOfImages() == 8);
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std::shared_ptr<JFJochReaderImage> img;
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REQUIRE_NOTHROW(img = out.LoadImage(0));
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REQUIRE(img);
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CHECK_FALSE(img->ImageData().az_int_profile.empty());
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}
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reader.Close();
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remove("process_azint_in_master.h5");
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remove("process_azint_in_data_000001.h5");
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remove("process_azint_out_process.h5");
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REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
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}
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TEST_CASE("Rugnux_NoOutput", "[HDF5][Full]") {
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WriteTestDataset("process_noout_in", 6);
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JFJochHDF5Reader reader;
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REQUIRE_NOTHROW(reader.ReadFile("process_noout_in_master.h5"));
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auto dataset = reader.GetDataset();
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// Empty output prefix => process without writing any file.
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ProcessConfig config;
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config.mode = ProcessMode::AzimuthalIntegration;
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config.nthreads = 3;
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Rugnux process(reader, dataset->experiment, *dataset->pixel_mask, config);
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auto result = process.Run();
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CHECK_FALSE(result.cancelled);
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CHECK(result.images_processed == 6);
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CHECK_FALSE(result.written_master_path.has_value());
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reader.Close();
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remove("process_noout_in_master.h5");
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remove("process_noout_in_data_000001.h5");
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REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
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}
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TEST_CASE("Rugnux_Cancel", "[HDF5][Full]") {
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WriteTestDataset("process_cancel_in", 8);
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JFJochHDF5Reader reader;
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REQUIRE_NOTHROW(reader.ReadFile("process_cancel_in_master.h5"));
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auto dataset = reader.GetDataset();
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ProcessConfig config;
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config.mode = ProcessMode::AzimuthalIntegration;
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config.nthreads = 2;
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Rugnux process(reader, dataset->experiment, *dataset->pixel_mask, config);
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process.Cancel(); // cancel before running: the worker loop stops immediately
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auto result = process.Run();
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CHECK(result.cancelled);
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CHECK(result.images_processed == 0);
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CHECK_FALSE(result.written_master_path.has_value());
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reader.Close();
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remove("process_cancel_in_master.h5");
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remove("process_cancel_in_data_000001.h5");
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REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
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}
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TEST_CASE("RugnuxCommandLine_Full", "[process]") {
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DiffractionExperiment x(DetJF(1));
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IndexingSettings idx;
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idx.Algorithm(IndexingAlgorithmEnum::FFT);
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idx.GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum::BeamCenter);
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x.ImportIndexingSettings(idx);
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x.SpaceGroupNumber(96);
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ProcessConfig config;
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config.mode = ProcessMode::FullAnalysis;
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config.nthreads = 8;
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config.output_prefix = "run1";
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config.end_image = 500;
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config.rotation_indexing = true;
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config.two_pass_rotation = true;
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config.rotation_indexing_image_count = 30;
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config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
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const std::string cmd = RugnuxCommandLine(config, x, "/data/test_master.h5");
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CHECK(cmd.rfind("rugnux", 0) == 0);
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CHECK(cmd.find("-N 8") != std::string::npos);
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CHECK(cmd.find("-e 500") != std::string::npos);
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CHECK(cmd.find("-o run1") != std::string::npos);
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CHECK(cmd.find("-X fft") != std::string::npos);
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CHECK(cmd.find("-S 96") != std::string::npos);
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// -R takes an optional argument, so its value must be attached (-R30); a separate "-R 30" token
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// would not re-parse (getopt would leave 30 as a positional and drop the count).
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CHECK(cmd.find("-R30") != std::string::npos);
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CHECK(cmd.find("-R 30") == std::string::npos);
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CHECK(cmd.find("/data/test_master.h5") != std::string::npos);
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}
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TEST_CASE("RugnuxCommandLine_AzInt", "[process]") {
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DiffractionExperiment x(DetJF(1));
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AzimuthalIntegrationSettings a;
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a.AzimuthalBinCount(4);
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x.ImportAzimuthalIntegrationSettings(a);
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ProcessConfig config;
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config.mode = ProcessMode::AzimuthalIntegration;
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config.nthreads = 2;
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config.output_prefix = "az";
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const std::string cmd = RugnuxCommandLine(config, x, "in.h5");
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CHECK(cmd.rfind("rugnux", 0) == 0);
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CHECK(cmd.find("--azint-only") != std::string::npos);
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CHECK(cmd.find("--azim-phi-bins 4") != std::string::npos);
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CHECK(cmd.find("--azim-min-q") != std::string::npos);
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CHECK(cmd.find("in.h5") != std::string::npos);
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}
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