// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include #include #include "../image_analysis/RotationIndexer.h" #include "../image_analysis/bragg_integration/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 RotMatrix rot = axis.GetTransformation(img); 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.ice_ring = false; s.indexed = true; spots.push_back(s); } if (indexer.ProcessImage(img, spots).has_value()) cnt++; } CHECK(cnt == 20); 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) < 0.02 ); REQUIRE(std::fabs(uc.b - uc_ref.b) < 0.02 ); REQUIRE(std::fabs(uc.c - uc_ref.c) < 0.02 ); 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); }