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This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use. * rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell. * rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged. * rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set. * rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme. * rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free. * rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry. * Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md. * Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
83 lines
3.2 KiB
C++
83 lines
3.2 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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config.reuse_rotation_spots = false; // redo spot finding (raw dataset may carry no spots)
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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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