// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include #include #include #include "../common/JFJochMath.h" #include "../image_analysis/geom_refinement/GeometryRefiner.h" #include "../image_analysis/bragg_prediction/BraggPrediction.h" namespace { // Frames of a 50/60/70 A orthorhombic crystal in random orientations on a detector of four modules (the // quadrants around the beam at 1000, 1000), each displaced by the rigid move `truth` gives it: the spots are // where the image shows them, each indexed as predicted. std::vector FramesOnMovedModules(const DiffractionExperiment &exp, const CrystalLattice &latt, const std::vector &truth) { auto module_of = [](double x, double y) { return (x < 1000 ? 0 : 1) + (y < 1000 ? 0 : 2); }; BraggPredictionSettings settings{.high_res_A = 2.0, .ewald_dist_cutoff = 0.001}; std::mt19937 rng(7); std::uniform_real_distribution u(-1.0f, 1.0f); std::vector frames; for (int f = 0; f < 60; f++) { const Coord axis = Coord(u(rng), u(rng), u(rng)).Normalize(); const CrystalLattice rotated = latt.Multiply(RotMatrix(static_cast(PI) * u(rng), axis)); BraggPrediction prediction; const int n = prediction.Calc(exp, rotated, settings); GeomRefineFrame frame; frame.lattice = rotated; frame.ordinal = f; for (int i = 0; i < n; i++) { const auto &r = prediction.GetReflections().at(i); const int m = module_of(r.predicted_x, r.predicted_y); // where the image shows a spot whose true place is the prediction: the inverse of the move const auto &t = truth[m]; const double c = std::cos(t.rot_rad), s = std::sin(t.rot_rad); const double vx = r.predicted_x - t.x0 - t.dx, vy = r.predicted_y - t.y0 - t.dy; GeomRefineSpot spot; spot.x = static_cast(t.x0 + c * vx + s * vy); spot.y = static_cast(t.y0 - s * vx + c * vy); spot.h = r.h; spot.k = r.k; spot.l = r.l; spot.module = static_cast(m); frame.spots.push_back(spot); } if (frame.spots.size() >= 20) frames.push_back(frame); } return frames; } } // namespace // A detector of four modules (the quadrants around the beam), each displaced by a known rigid move: the // bundle adjustment with module placement must find the moves, and the fit without it must be worse. TEST_CASE("RefineGlobalGeometry_ModulePlacement") { DiffractionExperiment exp; exp.IncidentEnergy_keV(WVL_1A_IN_KEV).BeamX_pxl(1000).BeamY_pxl(1000).DetectorDistance_mm(150); const DiffractionGeometry geom = exp.GetDiffractionGeometry(); // Moves that hold none of what the gauge takes away: zero in sum, in turn and outwards. std::vector truth(4); const double centre[4][2] = {{500, 500}, {1500, 500}, {500, 1500}, {1500, 1500}}; const double move[4][3] = {{2.0, -2.0, 0.2}, {2.0, 2.0, -0.2}, {-2.0, -2.0, 0.1}, {-2.0, 2.0, -0.1}}; for (int m = 0; m < 4; m++) { truth[m].x0 = centre[m][0]; truth[m].y0 = centre[m][1]; truth[m].dx = move[m][0]; truth[m].dy = move[m][1]; truth[m].rot_rad = move[m][2] * PI / 180.0; } const CrystalLattice latt(50, 60, 70, 90, 90, 90); const std::vector frames = FramesOnMovedModules(exp, latt, truth); REQUIRE(frames.size() > 30); GeometryRefinerSettings st; st.crystal_system = gemmi::CrystalSystem::Orthorhombic; st.num_threads = 2; for (const auto &t: truth) { ModuleShift start; start.x0 = t.x0; start.y0 = t.y0; st.modules.push_back(start); } const auto held = RefineGlobalGeometry(geom, latt.GetUnitCell(), frames, st); REQUIRE(held.ok); st.refine_modules = true; const auto placed = RefineGlobalGeometry(geom, latt.GetUnitCell(), frames, st); REQUIRE(placed.ok); CHECK(placed.median_residual_px < 0.1); CHECK(held.median_residual_px > 5 * placed.median_residual_px); for (int m = 0; m < 4; m++) { CHECK(placed.modules[m].dx == Catch::Approx(truth[m].dx).margin(0.1)); CHECK(placed.modules[m].dy == Catch::Approx(truth[m].dy).margin(0.1)); CHECK(placed.modules[m].rot_rad * 180.0 / PI == Catch::Approx(move[m][2]).margin(0.01)); } CHECK(placed.beam_x_px == Catch::Approx(1000).margin(0.1)); CHECK(placed.beam_y_px == Catch::Approx(1000).margin(0.1)); CHECK(placed.distance_mm == Catch::Approx(150).margin(0.05)); // The distance held (it shares a block with the beam): it stays exactly where it was given. GeometryRefinerSettings held_distance = st; held_distance.refine_distance = false; const auto fixed = RefineGlobalGeometry(geom, latt.GetUnitCell(), frames, held_distance); REQUIRE(fixed.ok); CHECK(fixed.distance_mm == geom.GetDetectorDistance_mm()); CHECK(fixed.modules[0].dx == Catch::Approx(truth[0].dx).margin(0.1)); // Only the orientations moved, on the modules as placed: the spots fit as well as in the placement. GeometryRefinerSettings ev = st; ev.refine_modules = false; ev.refine_beam_distance = false; ev.modules = placed.modules; const auto scored = RefineGlobalGeometry(geom, latt.GetUnitCell(), frames, ev); REQUIRE(scored.ok); CHECK(scored.median_residual_px < 0.1); CHECK(scored.distance_mm == geom.GetDetectorDistance_mm()); } // The coarse search ahead of the placement: a module off by several pixels is found near where it is, and the // search gives the same answer on any number of threads. TEST_CASE("ScanModuleShifts_FindsShiftedModule") { DiffractionExperiment exp; exp.IncidentEnergy_keV(WVL_1A_IN_KEV).BeamX_pxl(1000).BeamY_pxl(1000).DetectorDistance_mm(150); const DiffractionGeometry geom = exp.GetDiffractionGeometry(); std::vector truth(4), given(4); const double centre[4][2] = {{500, 500}, {1500, 500}, {500, 1500}, {1500, 1500}}; for (int m = 0; m < 4; m++) { truth[m].x0 = given[m].x0 = centre[m][0]; truth[m].y0 = given[m].y0 = centre[m][1]; } truth[1].dx = 6.0; truth[1].dy = -4.0; const CrystalLattice latt(50, 60, 70, 90, 90, 90); std::vector frames = FramesOnMovedModules(exp, latt, truth); REQUIRE(frames.size() > 30); // The module's spots did not index where it was given: the search sees them as unindexed. for (auto &f: frames) for (auto &s: f.spots) if (s.module == 1) { s.h = s.k = s.l = 0; f.unindexed.push_back(s); } for (auto &f: frames) std::erase_if(f.spots, [](const GeomRefineSpot &s) { return s.module == 1; }); const auto one = ScanModuleShifts(geom, frames, given, 25.0, 1); const auto many = ScanModuleShifts(geom, frames, given, 25.0, 4); REQUIRE(one.size() == 4); // Coarse: a spot is on its lattice within 0.15 of an index, here ~4 px of the spacing, so the search lands // within that of the true shift and the placement takes it from there. CHECK(one[1].dx == Catch::Approx(6.0).margin(4.0)); CHECK(one[1].dy == Catch::Approx(-4.0).margin(4.0)); CHECK(one[1].on_lattice_at_best > 2 * one[1].on_lattice_at_zero); for (int m = 0; m < 4; m++) { CHECK(many[m].dx == one[m].dx); CHECK(many[m].dy == one[m].dy); CHECK(many[m].on_lattice_at_best == one[m].on_lattice_at_best); CHECK(many[m].on_lattice_at_zero == one[m].on_lattice_at_zero); } } // A tilted detector, one panel: started from the untilted geometry with the beam where the beam really lands // (the direct beam, which is what a beam-centre measurement gives), the refinement with the tilt must find it // and put the PONI where the tilt has it - 10 px from the direct beam here, further than the beam's 8 px box // would reach in PONI terms - and the fit with the tilt held must be worse. With the image mirrored and turned // as well, the direct beam has to be taken through the image orientation. TEST_CASE("RefineGlobalGeometry_Tilt") { for (const auto &orientation : {DetectorOrientation(), DetectorOrientation(true, 1)}) { DiffractionExperiment exp; exp.IncidentEnergy_keV(WVL_1A_IN_KEV).BeamX_pxl(1000).BeamY_pxl(1000).DetectorDistance_mm(150) .PoniRot1_rad(0.3 * PI / 180.0).PoniRot2_rad(-0.2 * PI / 180.0); exp.Detector().ImageOrientation(orientation); const DiffractionGeometry truth = exp.GetDiffractionGeometry(); const auto [direct_x, direct_y] = truth.GetDirectBeam_pxl(); REQUIRE(std::hypot(direct_x - 1000, direct_y - 1000) > 10); // One module covering the whole image: the frames' spots, each where the tilted detector shows it. ModuleShift whole; whole.x0 = 1000; whole.y0 = 1000; const CrystalLattice latt(50, 60, 70, 90, 90, 90); std::vector frames = FramesOnMovedModules(exp, latt, {whole, whole, whole, whole}); REQUIRE(frames.size() > 30); for (auto &f: frames) for (auto &s: f.spots) s.module = -1; DiffractionGeometry nominal = truth; nominal.PoniRot1_rad(0).PoniRot2_rad(0).BeamX_pxl(direct_x).BeamY_pxl(direct_y); GeometryRefinerSettings st; st.crystal_system = gemmi::CrystalSystem::Orthorhombic; st.num_threads = 2; const auto held = RefineGlobalGeometry(nominal, latt.GetUnitCell(), frames, st); REQUIRE(held.ok); CHECK(held.rot1_rad == 0); CHECK(held.rot2_rad == 0); st.refine_tilt = true; const auto tilted = RefineGlobalGeometry(nominal, latt.GetUnitCell(), frames, st); REQUIRE(tilted.ok); CHECK(tilted.rot1_rad * 180.0 / PI == Catch::Approx(0.3).margin(0.01)); CHECK(tilted.rot2_rad * 180.0 / PI == Catch::Approx(-0.2).margin(0.01)); CHECK(tilted.beam_x_px == Catch::Approx(1000).margin(0.2)); CHECK(tilted.beam_y_px == Catch::Approx(1000).margin(0.2)); CHECK(tilted.distance_mm == Catch::Approx(150).margin(0.05)); CHECK(tilted.median_residual_px < 0.1); CHECK(tilted.capped_rms_px < held.capped_rms_px); } }