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Jungfraujoch/tests/RugnuxLargeTest.cpp
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leonarski_f 8261b7354e
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v1.0.0-rc.176 (#86)
* jfjoch_broker: Optional live Rugnux analysis of DECTRIS rotation collections inside the broker, with merged data, maps and the placed model written beside the master file, the rotation lattice in the scan result, and a "Rugnux live" tab and dashboard row in the web frontend.
* Rugnux: Faster processing, with molecular replacement and model validation spread over several GPUs and run on the Apple GPU on macOS.
* Rugnux: The polarization stated in miniCBF and d*TREK headers is used, twinned crystals' space groups are decided more reliably, and a run that finds no lattice still reports every image.

Reviewed-on: #86
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-10-19 07:03:28 +02:00

190 lines
8.0 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
// End-to-end Rugnux runs over real JUNGFRAU datasets that are kept in git-LFS under
// tests/data. They are tagged [large] and SKIP() when the data is not present (e.g. LFS not
// pulled), so the default test run stays fast and CI without the data still passes.
#include <catch2/catch_all.hpp>
#include <catch2/reporters/catch_reporter_event_listener.hpp>
#include <catch2/reporters/catch_reporter_registrars.hpp>
#include <filesystem>
#include <fstream>
#include <iostream>
#include <iterator>
#include <thread>
#include "TestData.h"
#include "../common/DiffractionExperiment.h"
#include "../common/HostMemory.h"
#include "../common/IndexingSettings.h"
#include "../reader/JFJochHDF5Reader.h"
#include "../rugnux/Rugnux.h"
#include "../rugnux/RugnuxOutputFiles.h"
namespace {
// Start-up hook: report once whether the large datasets are available, so it is obvious why
// the [large] tests skip when they do.
class LargeDataListener : public Catch::EventListenerBase {
public:
using Catch::EventListenerBase::EventListenerBase;
void testRunStarting(Catch::TestRunInfo const &) override {
const bool rot = jfjoch_test::LargeDataFile("rotation_master.h5").has_value();
std::cout << "[jfjoch_test] large dataset in " << jfjoch_test::LargeDataDir()
<< ": rotation=" << (rot ? "yes" : "no")
<< " ([large] tests skip when absent)" << std::endl;
}
};
int default_threads() {
const unsigned hc = std::thread::hardware_concurrency();
return hc == 0 ? 4 : static_cast<int>(hc);
}
}
CATCH_REGISTER_LISTENER(LargeDataListener)
TEST_CASE("Rugnux_Rotation", "[large]") {
const auto master = jfjoch_test::LargeDataFile("rotation_master.h5");
if (!master)
SKIP("rotation_master.h5 not available (git-lfs data not pulled)");
RegisterHDF5Filter();
JFJochHDF5Reader reader;
REQUIRE_NOTHROW(reader.ReadFile(*master));
auto dataset = reader.GetDataset();
REQUIRE(dataset);
DiffractionExperiment experiment(dataset->experiment);
IndexingSettings indexing;
indexing.Algorithm(IndexingAlgorithmEnum::Auto);
indexing.RotationIndexing(true);
indexing.GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum::BeamCenter);
experiment.ImportIndexingSettings(indexing);
ProcessConfig config;
config.mode = ProcessMode::FullAnalysis;
config.nthreads = default_threads();
config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
config.spot_finding.indexing = true;
config.rotation_indexing = true;
config.two_pass_rotation = true;
Rugnux process(reader, experiment, *dataset->pixel_mask, config);
ProcessResult result;
REQUIRE_NOTHROW(result = process.Run());
CHECK_FALSE(result.cancelled);
CHECK(result.images_processed == reader.GetNumberOfImages());
REQUIRE(result.indexing_rate.has_value());
CHECK(result.indexing_rate.value() > 0.1f); // a real rotation series indexes well
CHECK(result.consensus_cell.has_value());
reader.Close();
REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
}
// A rotation run reuses what its first pass found - an indexing probe's validation evidence, each
// frame's spot list, the rotation indexer's outcome - wherever it asks the same question again: in the
// rotation-scale walk's probes and in the canonical pass after them. verify_first_pass_memo recomputes
// at every one of those hits instead and throws where the recomputation differs, so this run passing
// is the check that the reuse is exact. The geometry post-refinement and the scaling it runs inside
// are on because they are what starts the walk.
TEST_CASE("Rugnux_FirstPassMemoMatchesRecomputation", "[large]") {
const auto master = jfjoch_test::LargeDataFile("rotation_master.h5");
if (!master)
SKIP("rotation_master.h5 not available (git-lfs data not pulled)");
RegisterHDF5Filter();
JFJochHDF5Reader reader;
REQUIRE_NOTHROW(reader.ReadFile(*master));
auto dataset = reader.GetDataset();
REQUIRE(dataset);
DiffractionExperiment experiment(dataset->experiment);
IndexingSettings indexing;
indexing.Algorithm(IndexingAlgorithmEnum::Auto);
indexing.RotationIndexing(true);
experiment.ImportIndexingSettings(indexing);
ProcessConfig config;
config.mode = ProcessMode::FullAnalysis;
config.nthreads = default_threads();
config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
config.spot_finding.indexing = true;
config.rotation_indexing = true;
config.two_pass_rotation = true;
config.rotation_postrefine_geometry = true;
config.run_scaling = true;
config.verify_first_pass_memo = true;
Rugnux process(reader, experiment, *dataset->pixel_mask, config);
ProcessResult result;
REQUIRE_NOTHROW(result = process.Run());
CHECK(result.consensus_cell.has_value());
reader.Close();
}
// The host memory budget decides only what runs side by side - the quality guard's merge beside the
// ingest, the post-refinement beside the merge chain, the two search merges beside each other, how many
// large per-worker buffers are held at once - and never what is computed. So a run planned against a
// budget nothing fits in (everything in series) writes what a run with room for everything writes, to
// the byte.
TEST_CASE("Rugnux_HostBudgetChangesOnlyTheSchedule", "[large]") {
const auto master = jfjoch_test::LargeDataFile("rotation_master.h5");
if (!master)
SKIP("rotation_master.h5 not available (git-lfs data not pulled)");
RegisterHDF5Filter();
const auto slurp = [](const std::string &path) {
std::ifstream f(path, std::ios::binary);
return std::string(std::istreambuf_iterator<char>(f), std::istreambuf_iterator<char>());
};
const auto run = [&](size_t budget, const std::string &prefix) {
JFJochHDF5Reader reader;
REQUIRE_NOTHROW(reader.ReadFile(*master));
auto dataset = reader.GetDataset();
REQUIRE(dataset);
DiffractionExperiment experiment(dataset->experiment);
IndexingSettings indexing;
indexing.Algorithm(IndexingAlgorithmEnum::Auto);
indexing.RotationIndexing(true);
experiment.ImportIndexingSettings(indexing);
ProcessConfig config;
config.mode = ProcessMode::FullAnalysis;
config.nthreads = default_threads();
config.spot_finding = DiffractionExperiment::DefaultDataProcessingSettings();
config.spot_finding.indexing = true;
config.rotation_indexing = true;
config.two_pass_rotation = true;
config.rotation_postrefine_geometry = true;
config.run_scaling = true;
config.host_memory_budget_bytes = budget;
Rugnux process(reader, experiment, *dataset->pixel_mask, config);
ProcessResult result;
REQUIRE_NOTHROW(result = process.Run());
reader.Close();
// The library writes nothing: the files are the CLI's, written from the result
Logger logger("Rugnux_HostBudgetChangesOnlyTheSchedule");
WriteRugnuxOutputs(result, prefix, config.provenance, config.nthreads, logger);
return result;
};
const std::filesystem::path dir = std::filesystem::temp_directory_path() / "rugnux_host_budget_test";
std::filesystem::create_directories(dir);
const ProcessResult roomy = run(size_t(1) << 40, (dir / "roomy").string());
const ProcessResult tight = run(size_t(1) << 20, (dir / "tight").string());
REQUIRE(roomy.has_merge_statistics);
CHECK(tight.merge_statistics_text == roomy.merge_statistics_text);
CHECK(tight.merged_i_sigma == roomy.merged_i_sigma);
const std::string hkl = slurp((dir / "roomy.hkl").string());
CHECK_FALSE(hkl.empty());
CHECK(slurp((dir / "tight.hkl").string()) == hkl);
std::filesystem::remove_all(dir);
HostWorkerPool::Instance().SetSize(0); // process-wide: back to the machine's for the tests after this one
}