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* Rugnux: Rotation processing recovers most of the speed lost since 1.0.0-rc.180; live processing in jfjoch_broker finishes sooner. * Rugnux: More reliable rotation processing and indexing, including small molecules and supercells. * Rugnux: More robust serial data and model refinement; molecular replacement handles multi-chain models. * jfjoch_broker (experimental): Live serial processing keeps the detector geometry fixed for the whole run. * jfjoch_broker: Pixel sum without an FPGA, a mask bit for inactive pixels, and several stability fixes. * jfjoch_broker: Rotation indexing and quick integration moved to rugnux live mode; their API settings are deprecated and ignored. * jfjoch_broker, Rugnux: Azimuthal integration can use logarithmic (log10) Q bins or a given number of bins, set from the API, the web interface and the Rugnux command line. * jfjoch_viewer: Build and display fixes; the README is rewritten. Reviewed-on: #95 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
188 lines
8.0 KiB
C++
188 lines
8.0 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 <filesystem>
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#include <fstream>
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#include <iostream>
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#include <iterator>
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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/HostMemory.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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#include "../rugnux/RugnuxOutputFiles.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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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.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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// The host memory budget decides only what runs side by side - the quality guard's merge beside the
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// ingest, the post-refinement beside the merge chain, the two search merges beside each other, how many
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// large per-worker buffers are held at once - and never what is computed. So a run planned against a
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// budget nothing fits in (everything in series) writes what a run with room for everything writes, to
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// the byte.
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TEST_CASE("Rugnux_HostBudgetChangesOnlyTheSchedule", "[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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const auto slurp = [](const std::string &path) {
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std::ifstream f(path, std::ios::binary);
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return std::string(std::istreambuf_iterator<char>(f), std::istreambuf_iterator<char>());
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};
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const auto run = [&](size_t budget, const std::string &prefix) {
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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.rotation_postrefine_geometry = true;
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config.run_scaling = true;
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config.host_memory_budget_bytes = budget;
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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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reader.Close();
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// The library writes nothing: the files are the CLI's, written from the result
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Logger logger("Rugnux_HostBudgetChangesOnlyTheSchedule");
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WriteRugnuxOutputs(result, prefix, config.provenance, config.nthreads, logger);
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return result;
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};
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const std::filesystem::path dir = std::filesystem::temp_directory_path() / "rugnux_host_budget_test";
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std::filesystem::create_directories(dir);
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const ProcessResult roomy = run(size_t(1) << 40, (dir / "roomy").string());
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const ProcessResult tight = run(size_t(1) << 20, (dir / "tight").string());
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REQUIRE(roomy.has_merge_statistics);
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CHECK(tight.merge_statistics_text == roomy.merge_statistics_text);
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CHECK(tight.merged_i_sigma == roomy.merged_i_sigma);
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const std::string hkl = slurp((dir / "roomy.hkl").string());
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CHECK_FALSE(hkl.empty());
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CHECK(slurp((dir / "tight.hkl").string()) == hkl);
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std::filesystem::remove_all(dir);
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HostWorkerPool::Instance().SetSize(0); // process-wide: back to the machine's for the tests after this one
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HostWorkerPool::Instance().SetBudget(0);
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}
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