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* jfjoch_broker: Optional per-dataset authentication - statistics, images and plots can require a bearer token, which jfjoch_viewer supports. * jfjoch_viewer: Dark mode and a theme-matched colour scheme, a magnifier panel, and simpler contrast and background controls. * Rugnux: Multiple performance improvements on GPU and CPU (CPU-only processing up to 40% faster, faster image decoding on ARM), with unchanged results. * Rugnux: `--model` rigid-body refinement runs on the GPU, and the model-validation check is faster and more reliable. * Rugnux: Improved scaling and merging - error model, outlier rejection, absorption correction and French-Wilson amplitudes now agree more closely with XDS and ctruncate. * Rugnux: Improved integration - radial background on powder and ice rings, crowded rotation data keep their reflections, and CPU-only builds integrate large unit cells as GPU builds do. * Rugnux: More robust detector geometry - measured beam centre, X-ray bandwidth and goniometer rate, and geometry refinement accepted only on significant evidence. * Rugnux: Merged files are written in the standard setting, or in the setting of a reference MTZ, structure-factor mmCIF or model, with its free-R flags. * Rugnux: Richer report - ice and powder rings, further lattices, superstructure candidates and mosaicity, with warnings worded as prompts to check. * Rugnux: Clear error messages when a data set needs more GPU or host memory than is available. Reviewed-on: #83 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
124 lines
4.9 KiB
C++
124 lines
4.9 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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// End-to-end Rugnux runs over real JUNGFRAU datasets that are kept in git-LFS under
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// tests/data. They are tagged [large] and SKIP() when the data is not present (e.g. LFS not
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// pulled), so the default test run stays fast and CI without the data still passes.
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#include <catch2/catch_all.hpp>
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#include <catch2/reporters/catch_reporter_event_listener.hpp>
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#include <catch2/reporters/catch_reporter_registrars.hpp>
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#include <iostream>
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#include <thread>
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#include "TestData.h"
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#include "../common/DiffractionExperiment.h"
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#include "../common/IndexingSettings.h"
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#include "../reader/JFJochHDF5Reader.h"
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#include "../rugnux/Rugnux.h"
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namespace {
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// Start-up hook: report once whether the large datasets are available, so it is obvious why
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// the [large] tests skip when they do.
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class LargeDataListener : public Catch::EventListenerBase {
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public:
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using Catch::EventListenerBase::EventListenerBase;
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void testRunStarting(Catch::TestRunInfo const &) override {
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const bool rot = jfjoch_test::LargeDataFile("rotation_master.h5").has_value();
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std::cout << "[jfjoch_test] large dataset in " << jfjoch_test::LargeDataDir()
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<< ": rotation=" << (rot ? "yes" : "no")
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<< " ([large] tests skip when absent)" << std::endl;
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}
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};
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int default_threads() {
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const unsigned hc = std::thread::hardware_concurrency();
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return hc == 0 ? 4 : static_cast<int>(hc);
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}
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}
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CATCH_REGISTER_LISTENER(LargeDataListener)
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TEST_CASE("Rugnux_Rotation", "[large]") {
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const auto master = jfjoch_test::LargeDataFile("rotation_master.h5");
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if (!master)
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SKIP("rotation_master.h5 not available (git-lfs data not pulled)");
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RegisterHDF5Filter();
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JFJochHDF5Reader reader;
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REQUIRE_NOTHROW(reader.ReadFile(*master));
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auto dataset = reader.GetDataset();
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REQUIRE(dataset);
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DiffractionExperiment experiment(dataset->experiment);
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IndexingSettings indexing;
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indexing.Algorithm(IndexingAlgorithmEnum::Auto);
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indexing.RotationIndexing(true);
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indexing.GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum::BeamCenter);
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experiment.ImportIndexingSettings(indexing);
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ProcessConfig config;
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config.mode = ProcessMode::FullAnalysis;
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config.nthreads = default_threads();
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config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
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config.spot_finding.indexing = true;
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config.rotation_indexing = true;
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config.two_pass_rotation = true;
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Rugnux process(reader, 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 == reader.GetNumberOfImages());
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REQUIRE(result.indexing_rate.has_value());
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CHECK(result.indexing_rate.value() > 0.1f); // a real rotation series indexes well
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CHECK(result.consensus_cell.has_value());
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reader.Close();
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REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
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}
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// A rotation run reuses what its first pass found - an indexing probe's validation evidence, each
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// frame's spot list, the rotation indexer's outcome - wherever it asks the same question again: in the
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// rotation-scale walk's probes and in the canonical pass after them. verify_first_pass_memo recomputes
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// at every one of those hits instead and throws where the recomputation differs, so this run passing
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// is the check that the reuse is exact. The geometry post-refinement and the scaling it runs inside
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// are on because they are what starts the walk.
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TEST_CASE("Rugnux_FirstPassMemoMatchesRecomputation", "[large]") {
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const auto master = jfjoch_test::LargeDataFile("rotation_master.h5");
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if (!master)
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SKIP("rotation_master.h5 not available (git-lfs data not pulled)");
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RegisterHDF5Filter();
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JFJochHDF5Reader reader;
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REQUIRE_NOTHROW(reader.ReadFile(*master));
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auto dataset = reader.GetDataset();
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REQUIRE(dataset);
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DiffractionExperiment experiment(dataset->experiment);
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IndexingSettings indexing;
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indexing.Algorithm(IndexingAlgorithmEnum::Auto);
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indexing.RotationIndexing(true);
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experiment.ImportIndexingSettings(indexing);
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ProcessConfig config;
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config.mode = ProcessMode::FullAnalysis;
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config.nthreads = default_threads();
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config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
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config.spot_finding.indexing = true;
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config.rotation_indexing = true;
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config.two_pass_rotation = true;
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config.rotation_postrefine_geometry = true;
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config.run_scaling = true;
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config.verify_first_pass_memo = true;
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Rugnux process(reader, 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(result.consensus_cell.has_value());
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reader.Close();
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}
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