Jungfraujoch/tests/RotationIndexerTest.cpp

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#include <catch2/catch_all.hpp>
#include <iostream>

#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);

    IndexingSettings settings;
    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, 95, 90);

    // 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 = 1.5,
        .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<SpotToSave> 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.Finalize(false);
    REQUIRE(ret);
    CHECK(ret->search_result.centering == 'P');
    CHECK(ret->search_result.system == gemmi::CrystalSystem::Monoclinic);
}