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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>
95 lines
4.1 KiB
C++
95 lines
4.1 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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#include <cmath>
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#include <catch2/catch_all.hpp>
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#include "../rugnux/Rugnux.h"
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namespace {
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// A synthetic sweep whose stage turned `true_scale` times the stored angles. Scored at a scale k,
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// the validation spots stay on the lattice as long as the angles track the rotation, and the share
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// that does falls off with the relative rate error; a wrong spindle angle keeps half a percent.
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struct SyntheticSweep {
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double true_scale;
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int64_t spots = 35000;
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int index_calls = 0;
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int refit_calls = 0;
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ValidationSpotEvidence IndexAt(float k) {
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++index_calls;
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const double error = std::fabs(true_scale / k - 1.0);
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const double on = 0.9 * std::max(0.0, 1.0 - 30.0 * error);
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return ValidationSpotEvidence{spots, std::llround(on * spots), std::llround(0.005 * spots)};
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}
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// The post-refinement at k, relative to k. It reads only 70 % of the error that is left: it
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// sees only the frames the angles at k still track.
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std::optional<double> RefitAt(float k) {
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++refit_calls;
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return 1.0 + 0.7 * (true_scale / k - 1.0);
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}
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RotationScaleWalk Walk(double first_fit) {
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return WalkRotationScale(first_fit, [this](float k) { return IndexAt(k); },
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[this](float k) { return RefitAt(k); }, 8);
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}
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};
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}
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TEST_CASE("ValidationEvidencePrefers", "[RotationScale]") {
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const ValidationSpotEvidence base{10000, 3000, 50};
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// 1 % more of the spots beyond chance is under the noise of two 30 % shares over 10000 spots
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// (sqrt(2 * 0.3 * 0.7 / 10000) = 0.65 %, times 3.29); 5 % is well over it.
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CHECK_FALSE(ValidationEvidencePrefers(base, {10000, 3100, 50}));
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CHECK(ValidationEvidencePrefers(base, {10000, 3500, 50}));
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// A candidate is judged against its own null: more spots on the lattice bought by a null that
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// rose just as much is no gain.
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CHECK_FALSE(ValidationEvidencePrefers(base, {10000, 3500, 550}));
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// Never against itself, and nothing that scored nothing wins.
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CHECK_FALSE(ValidationEvidencePrefers(base, base));
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CHECK_FALSE(ValidationEvidencePrefers(base, {}));
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CHECK(ValidationEvidencePrefers({}, base));
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}
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TEST_CASE("WalkRotationScale_ReachesTheFixedPoint", "[RotationScale]") {
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// A stage 3 % slow. The first fit reads 70 % of that; each refit at the adopted scale reads 70 %
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// of what is left, and the walk goes on as long as the validation frames prefer the new scale.
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SyntheticSweep sweep{0.97};
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const auto walk = sweep.Walk(sweep.RefitAt(1.0f).value());
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CHECK(walk.scale == Catch::Approx(0.97).margin(0.001));
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CHECK(walk.scale != 1.0f);
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CHECK(walk.evidence.on_lattice > sweep.IndexAt(1.0f).on_lattice);
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CHECK(sweep.refit_calls > 2);
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CHECK_FALSE(walk.trail.empty());
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}
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TEST_CASE("WalkRotationScale_StoredAnglesStand", "[RotationScale]") {
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SECTION("A healthy stage: a fit off by noise scores no better than the stored angles") {
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SyntheticSweep sweep{1.0};
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const auto walk = sweep.Walk(1.0002);
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CHECK(walk.scale == 1.0f);
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CHECK(sweep.index_calls == 2); // the stored angles and the fit, nothing more
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CHECK(sweep.refit_calls == 0);
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}
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SECTION("A real but small error the spots cannot resolve beyond their noise") {
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SyntheticSweep sweep{0.999};
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sweep.spots = 400;
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const auto walk = sweep.Walk(0.9993);
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CHECK(walk.scale == 1.0f);
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}
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SECTION("A fit that tracks something other than the rotation scores worse, and is refused") {
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SyntheticSweep sweep{1.0};
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const auto walk = sweep.Walk(0.98);
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CHECK(walk.scale == 1.0f);
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CHECK(sweep.refit_calls == 0);
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}
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SECTION("A fit of exactly one asks for no probe at all") {
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SyntheticSweep sweep{1.0};
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const auto walk = sweep.Walk(1.0);
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CHECK(walk.scale == 1.0f);
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CHECK(walk.trail.empty());
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CHECK(sweep.index_calls == 0);
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}
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}
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