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Jungfraujoch/tests/RugnuxLargeTest.cpp
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v1.0.0-rc.173 (#83)
* 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>
2026-09-29 15:57:32 +02:00

124 lines
4.9 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 <iostream>
#include <thread>
#include "TestData.h"
#include "../common/DiffractionExperiment.h"
#include "../common/IndexingSettings.h"
#include "../reader/JFJochHDF5Reader.h"
#include "../rugnux/Rugnux.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();
}