// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include #include #include "../image_analysis/rotation_indexer/RotationIndexer.h" #include "../image_analysis/bragg_prediction/BraggPrediction.h" TEST_CASE("RotationIndexer") { DiffractionExperiment exp_i; exp_i.IncidentEnergy_keV(WVL_1A_IN_KEV) .BeamX_pxl(1000) .BeamY_pxl(1000) .PoniRot1_rad(0.01) .PoniRot2_rad(0.02) .DetectorDistance_mm(200) .ImagesPerTrigger(50); IndexingSettings settings; #ifdef JFJOCH_USE_CUDA settings.Algorithm(IndexingAlgorithmEnum::FFT); #elif JFJOCH_USE_FFTW settings.Algorithm(IndexingAlgorithmEnum::FFTW); #else return; #endif settings.RotationIndexing(true).RotationIndexingAngularStride_deg(1.0).RotationIndexingMinAngularRange_deg(30.0); exp_i.ImportIndexingSettings(settings); // Base lattice (non-pathological) CrystalLattice latt_base(40, 50, 80, 90, 90, 90); latt_base = latt_base.Multiply(RotMatrix(2.0, Coord(sqrt(3)/3,sqrt(3)/3,sqrt(3)/3))); // Rotation axis: around X with 1 deg per image GoniometerAxis axis("omega", 0.0f, 1.0f, Coord(1,0,0), std::nullopt); exp_i.Goniometer(axis); BraggPredictionSettings prediction_settings{ .high_res_A = 1.3, .ewald_dist_cutoff = 0.002 }; IndexerThreadPool indexer_thread_pool(exp_i.GetIndexingSettings()); RotationIndexer indexer(exp_i, indexer_thread_pool); BraggPrediction prediction; int cnt = 0; // Predict reflections for images at 0-30 deg. for (int img = 0; img < 50; ++img) { std::vector spots; // For a rotated image, per-image lattice is obtained as Multiply(rot.transpose()) const float angle_deg = axis.GetAngle_deg(img) + axis.GetWedge_deg() / 2.0f; const RotMatrix rot = axis.GetTransformationAngle(angle_deg); const CrystalLattice latt_img = latt_base.Multiply(rot.transpose()); const auto n = prediction.Calc(exp_i, latt_img, prediction_settings); for (int i = 0; i < n; ++i) { const auto& r = prediction.GetReflections().at(i); SpotToSave s{}; s.x = r.predicted_x; s.y = r.predicted_y; s.image = img; // provide image index for rotation-aware refinement s.intensity = 1.0f; // minimal positive value s.phi = angle_deg; s.ice_ring = false; s.indexed = true; spots.push_back(s); } indexer.ProcessImage(img, spots); if (img == 30) indexer.RunIndexing(); auto result = indexer.GetLattice(); if (result.has_value()) cnt++; } CHECK(cnt == 20); // An indexer that ran records no error; only one that threw does. A caller reporting "no lattice" // to the user tells the two apart on this. CHECK_FALSE(indexer.GetIndexerError().has_value()); auto ret = indexer.GetLattice(); REQUIRE(ret.has_value()); auto uc = ret->lattice.GetUnitCell(); auto uc_ref = latt_base.GetUnitCell(); REQUIRE(std::fabs(uc.a - uc_ref.a) < 0.1); REQUIRE(std::fabs(uc.b - uc_ref.b) < 0.1); REQUIRE(std::fabs(uc.c - uc_ref.c) < 0.1); REQUIRE(std::fabs(uc.alpha - uc_ref.alpha) < 0.1); REQUIRE(std::fabs(uc.beta - uc_ref.beta) < 0.1); REQUIRE(std::fabs(uc.gamma - uc_ref.gamma) < 0.1); CHECK(ret->search_result.centering == 'P'); CHECK(ret->search_result.system == gemmi::CrystalSystem::Orthorhombic); } // RefineConstrained is what a caller reaches for when it has ADOPTED a symmetry the indexing never // refined under - the intensities confirm a two-fold the spot positions never offered - and so holds // a cell whose metric is still the free fit's. Give it such a cell: the lattice this crystal indexes // on, sheared so that alpha is a degree off, which is what that situation looks like. The constraint // has to take it back to a cell the group can describe, and the spots have to be happier for it. TEST_CASE("RotationIndexer::RefineConstrained puts a free metric back on its class") { DiffractionExperiment exp_i; exp_i.IncidentEnergy_keV(WVL_1A_IN_KEV) .BeamX_pxl(1000) .BeamY_pxl(1000) .DetectorDistance_mm(200) .ImagesPerTrigger(50); IndexingSettings settings; #ifdef JFJOCH_USE_CUDA settings.Algorithm(IndexingAlgorithmEnum::FFT); #elif JFJOCH_USE_FFTW settings.Algorithm(IndexingAlgorithmEnum::FFTW); #else return; #endif settings.RotationIndexing(true).RotationIndexingAngularStride_deg(1.0).RotationIndexingMinAngularRange_deg(30.0); exp_i.ImportIndexingSettings(settings); const CrystalLattice latt_base = CrystalLattice(40, 50, 80, 90, 105, 90).Multiply(RotMatrix(2.0, Coord(sqrt(3)/3, sqrt(3)/3, sqrt(3)/3))); GoniometerAxis axis("omega", 0.0f, 1.0f, Coord(1, 0, 0), std::nullopt); exp_i.Goniometer(axis); BraggPredictionSettings prediction_settings{ .high_res_A = 1.3, .ewald_dist_cutoff = 0.002 }; IndexerThreadPool indexer_thread_pool(exp_i.GetIndexingSettings()); RotationIndexer indexer(exp_i, indexer_thread_pool); BraggPrediction prediction; for (int img = 0; img < 50; ++img) { std::vector spots; const float angle_deg = axis.GetAngle_deg(img) + axis.GetWedge_deg() / 2.0f; const CrystalLattice latt_img = latt_base.Multiply(axis.GetTransformationAngle(angle_deg).transpose()); const auto n = prediction.Calc(exp_i, latt_img, prediction_settings); for (int i = 0; i < n; ++i) { const auto &r = prediction.GetReflections().at(i); SpotToSave s{}; s.x = r.predicted_x; s.y = r.predicted_y; s.image = img; s.intensity = 1.0f; s.phi = angle_deg; s.ice_ring = false; s.indexed = true; spots.push_back(s); } indexer.ProcessImage(img, spots); if (img == 30) indexer.RunIndexing(); } REQUIRE(indexer.GetLattice().has_value()); // Shear c along b: the orientation and two of the axes are untouched, and alpha - which the class // fixes at 90 - moves by about a degree. A free refinement that has walked into a class leaves // exactly this, a cell the group cannot describe standing in the group's own setting. const CrystalLattice sheared(latt_base.Vec0(), latt_base.Vec1(), latt_base.Vec2() + latt_base.Vec1() * 0.02f); CHECK(std::fabs(sheared.GetUnitCell().alpha - 90.0) > 0.5); const auto refit = indexer.RefineConstrained(sheared, gemmi::CrystalSystem::Monoclinic); REQUIRE(refit.has_value()); const auto uc = refit->lattice.GetUnitCell(); CHECK(uc.alpha == Catch::Approx(90.0).margin(1e-3)); CHECK(uc.gamma == Catch::Approx(90.0).margin(1e-3)); // ...and it is the cell the crystal has, not merely a cell obeying the constraint. CHECK(uc.a == Catch::Approx(40.0).margin(0.2)); CHECK(uc.b == Catch::Approx(50.0).margin(0.2)); CHECK(uc.c == Catch::Approx(80.0).margin(0.2)); CHECK(uc.beta == Catch::Approx(105.0).margin(0.2)); // The spots decide whether a caller keeps it, so the fractions have to be the real comparison: // the sheared cell indexes worse than the one the constraint brings back. CHECK(refit->indexed_fraction > refit->indexed_fraction_before); CHECK(refit->indexed_fraction > 0.5f); }