369 lines
13 KiB
C++
369 lines
13 KiB
C++
// SPDX-FileCopyrightText: 2024 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 <catch2/catch_all.hpp>
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#include "../image_analysis/bragg_integration/BraggPrediction.h"
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#include <iostream>
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TEST_CASE("BraggPrediction_11keV") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(100.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(11.0);
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DiffractionGeometry geom = experiment.GetDiffractionGeometry();
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CrystalLattice lattice(Coord{20, 10, 0}, Coord{-20, 40, 0},
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Coord{0, 0, 200});
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BraggPredictionSettings settings{
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.high_res_A = 2.0,
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.ewald_dist_cutoff = 0.001,
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.max_hkl = 40
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};
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BraggPrediction prediction;
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int count = prediction.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (int i = 0; i < count; i++) {
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auto r = prediction.GetReflections().at(i);
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auto recip = r.h * lattice.Astar() + r.k * lattice.Bstar() + r.l * lattice.Cstar();
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REQUIRE(std::abs(r.h) < settings.max_hkl );
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REQUIRE(std::abs(r.k) < settings.max_hkl );
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REQUIRE(std::abs(r.l) < settings.max_hkl );
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REQUIRE(r.d >= settings.high_res_A);
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REQUIRE(r.d == Catch::Approx(1/std::sqrt(recip * recip)).margin(0.01f));
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REQUIRE(r.dist_ewald == Catch::Approx(std::abs(geom.DistFromEwaldSphere(recip))).epsilon(1e-5));
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auto [x,y] = geom.RecipToDector(recip);
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REQUIRE(r.predicted_x == Catch::Approx(x).margin(0.01));
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REQUIRE(r.predicted_y == Catch::Approx(y).margin(0.01));
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}
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}
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TEST_CASE("BraggPrediction_15keV") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(100.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(15.0);
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DiffractionGeometry geom = experiment.GetDiffractionGeometry();
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CrystalLattice lattice(Coord{20, 10, 0}, Coord{-20, 40, 0},
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Coord{0, 0, 200});
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BraggPredictionSettings settings{
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.high_res_A = 2.0,
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.ewald_dist_cutoff = 0.001,
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.max_hkl = 40
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};
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BraggPrediction prediction;
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int count = prediction.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (int i = 0; i < count; i++) {
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auto r = prediction.GetReflections().at(i);
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auto recip = r.h * lattice.Astar() + r.k * lattice.Bstar() + r.l * lattice.Cstar();
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REQUIRE(std::abs(r.h) < settings.max_hkl );
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REQUIRE(std::abs(r.k) < settings.max_hkl );
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REQUIRE(std::abs(r.l) < settings.max_hkl );
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REQUIRE(r.d >= settings.high_res_A);
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REQUIRE(r.d == Catch::Approx(1/std::sqrt(recip * recip)).margin(0.01f));
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REQUIRE(r.dist_ewald == Catch::Approx(std::abs(geom.DistFromEwaldSphere(recip))).epsilon(1e-5));
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auto [x,y] = geom.RecipToDector(recip);
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REQUIRE(r.predicted_x == Catch::Approx(x).margin(0.01));
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REQUIRE(r.predicted_y == Catch::Approx(y).margin(0.01));
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}
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}
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TEST_CASE("BraggPrediction_Rot1_Rot2") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(100.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.PoniRot1_rad(2.0/180.0 * M_PI).PoniRot2_rad(3.0/180.0 * M_PI)
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.IncidentEnergy_keV(11.0);
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DiffractionGeometry geom = experiment.GetDiffractionGeometry();
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CrystalLattice lattice(Coord{20, 10, 0}, Coord{-20, 40, 0},
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Coord{0, 0, 200});
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BraggPredictionSettings settings{
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.high_res_A = 2.0,
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.ewald_dist_cutoff = 0.001,
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.max_hkl = 40
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};
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BraggPrediction prediction;
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int count = prediction.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (int i = 0; i < count; i++) {
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auto r = prediction.GetReflections().at(i);
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auto recip = r.h * lattice.Astar() + r.k * lattice.Bstar() + r.l * lattice.Cstar();
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REQUIRE(std::abs(r.h) < settings.max_hkl );
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REQUIRE(std::abs(r.k) < settings.max_hkl );
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REQUIRE(std::abs(r.l) < settings.max_hkl );
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REQUIRE(r.d >= settings.high_res_A);
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REQUIRE(r.d == Catch::Approx(1/std::sqrt(recip * recip)).margin(0.01f));
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REQUIRE(r.dist_ewald == Catch::Approx(std::abs(geom.DistFromEwaldSphere(recip))).epsilon(1e-5));
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auto [x,y] = geom.RecipToDector(recip);
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REQUIRE(r.predicted_x == Catch::Approx(x).margin(0.01));
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REQUIRE(r.predicted_y == Catch::Approx(y).margin(0.01));
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}
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}
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TEST_CASE("BraggPrediction_backscattering") {
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DiffractionExperiment experiment(DetJF9M());
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experiment.DetectorDistance_mm(120.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(3.0/WVL_1A_IN_KEV);
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// Orthogonal basis, sufficient to test parity rules
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CrystalLattice lattice(
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Coord{40, 0, 0},
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Coord{0, 50, 0},
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Coord{0, 0, 60}
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);
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BraggPredictionSettings settings{
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.high_res_A = 3.0f,
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.ewald_dist_cutoff = 0.1f, // Very large cutoff, to be able to see as many reflections as possible
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.max_hkl = 50
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};
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BraggPrediction pred;
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int count = pred.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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REQUIRE(r.d > 3.0 / sqrt(2.0));
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}
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}
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TEST_CASE("BraggPrediction_systematic_absences") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(120.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(12.0);
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// Orthogonal basis, sufficient to test parity rules
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CrystalLattice lattice(
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Coord{40, 0, 0},
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Coord{0, 50, 0},
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Coord{0, 0, 60}
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);
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BraggPredictionSettings settings{
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.high_res_A = 3.0f,
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.ewald_dist_cutoff = 0.1f, // Very large cutoff, to be able to see as many reflections as possible
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.max_hkl = 50
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};
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BraggPrediction pred;
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SECTION("I centering") {
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// 1) Body-centered I: reflections with h+k+l odd must be absent
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settings.centering = 'I';
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int count_I = pred.Calc(experiment, lattice, settings);
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REQUIRE(count_I > 0);
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break; // ignore unfilled tail if any
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REQUIRE(((r.h + r.k + r.l) % 2) == 0);
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}
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}
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SECTION ("F centering") {
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// 2) Face-centered F: h,k,l all even or all odd
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settings.centering = 'F';
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int count_F = pred.Calc(experiment, lattice, settings);
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REQUIRE(count_F > 0);
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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const bool he = (r.h & 1) == 0, ke = (r.k & 1) == 0, le = (r.l & 1) == 0;
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const bool all_even = he && ke && le;
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const bool all_odd = (!he) && (!ke) && (!le);
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REQUIRE((all_even || all_odd));
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}
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}
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SECTION("R centering") {
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settings.centering = 'R';
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int count_R = pred.Calc(experiment, lattice, settings);
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REQUIRE(count_R > 0);
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// R (hexagonal setting): -h + k + l = 3n
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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int cond = (-r.h + r.k + r.l) % 3;
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if (cond < 0) cond += 3;
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REQUIRE(cond == 0);
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}
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}
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}
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#ifdef JFJOCH_USE_CUDA
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#include "../image_analysis/bragg_integration/BraggPredictionGPU.h"
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TEST_CASE("BraggPredictionGPU") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(100.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(13.0);
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DiffractionGeometry geom = experiment.GetDiffractionGeometry();
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CrystalLattice lattice(Coord{20, 10, 0}, Coord{-20, 40, 0},
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Coord{0, 0, 200});
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BraggPredictionSettings settings{
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.high_res_A = 2.0,
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.ewald_dist_cutoff = 0.001,
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.max_hkl = 40
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};
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BraggPredictionGPU prediction;
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int count = prediction.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (int i = 0; i < count; i++) {
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auto r = prediction.GetReflections().at(i);
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auto recip = r.h * lattice.Astar() + r.k * lattice.Bstar() + r.l * lattice.Cstar();
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REQUIRE(std::abs(r.h) < settings.max_hkl );
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REQUIRE(std::abs(r.k) < settings.max_hkl );
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REQUIRE(std::abs(r.l) < settings.max_hkl );
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REQUIRE(r.d >= settings.high_res_A);
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REQUIRE(r.d == Catch::Approx(1/std::sqrt(recip * recip)).margin(0.01f));
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REQUIRE(r.dist_ewald == Catch::Approx(std::abs(geom.DistFromEwaldSphere(recip))).epsilon(2e-2));
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auto [x,y] = geom.RecipToDector(recip);
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REQUIRE(r.predicted_x == Catch::Approx(x).margin(0.05));
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REQUIRE(r.predicted_y == Catch::Approx(y).margin(0.05));
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}
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}
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TEST_CASE("BraggPredictionGPU_Rot1_Rot2") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(100.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.PoniRot1_rad(2.0/180.0 * M_PI).PoniRot2_rad(3.0/180.0 * M_PI)
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.IncidentEnergy_keV(11.0);
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DiffractionGeometry geom = experiment.GetDiffractionGeometry();
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CrystalLattice lattice(Coord{20, 10, 0}, Coord{-20, 40, 0},
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Coord{0, 0, 200});
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BraggPredictionSettings settings{
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.high_res_A = 2.0,
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.ewald_dist_cutoff = 0.001,
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.max_hkl = 40
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};
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BraggPredictionGPU prediction;
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int count = prediction.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (int i = 0; i < count; i++) {
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auto r = prediction.GetReflections().at(i);
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auto recip = r.h * lattice.Astar() + r.k * lattice.Bstar() + r.l * lattice.Cstar();
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REQUIRE(std::abs(r.h) < settings.max_hkl );
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REQUIRE(std::abs(r.k) < settings.max_hkl );
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REQUIRE(std::abs(r.l) < settings.max_hkl );
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REQUIRE(r.d >= settings.high_res_A);
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REQUIRE(r.d == Catch::Approx(1/std::sqrt(recip * recip)).margin(0.01f));
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REQUIRE(r.dist_ewald == Catch::Approx(std::abs(geom.DistFromEwaldSphere(recip))).epsilon(1e-3));
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auto [x,y] = geom.RecipToDector(recip);
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REQUIRE(r.predicted_x == Catch::Approx(x).margin(0.05));
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REQUIRE(r.predicted_y == Catch::Approx(y).margin(0.05));
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}
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}
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TEST_CASE("BraggPredictionGPU_systematic_absences") {
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DiffractionExperiment experiment(DetJF4M());
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experiment.DetectorDistance_mm(120.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(12.0);
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CrystalLattice lattice(
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Coord{40, 0, 0},
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Coord{0, 50, 0},
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Coord{0, 0, 60}
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);
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BraggPredictionSettings settings{
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.high_res_A = 3.0f,
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.ewald_dist_cutoff = 0.1f,
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.max_hkl = 50
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};
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BraggPredictionGPU pred;
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SECTION ("I centering") {
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// 1) Body-centered I
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settings.centering = 'I';
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int count_I = pred.Calc(experiment, lattice, settings);
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REQUIRE(count_I > 0);
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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REQUIRE(((r.h + r.k + r.l) % 2) == 0);
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}
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}
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SECTION ("F centering") {
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// 2) Face-centered F
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settings.centering = 'F';
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int count_F = pred.Calc(experiment, lattice, settings);
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REQUIRE(count_F > 0);
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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const bool he = (r.h & 1) == 0, ke = (r.k & 1) == 0, le = (r.l & 1) == 0;
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const bool all_even = he && ke && le;
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const bool all_odd = (!he) && (!ke) && (!le);
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REQUIRE((all_even || all_odd));
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}
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}
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SECTION("R centering") {
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settings.centering = 'R';
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int count_R = pred.Calc(experiment, lattice, settings);
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REQUIRE(count_R > 0);
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// R (hexagonal setting): -h + k + l = 3n
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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int cond = (-r.h + r.k + r.l) % 3;
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if (cond < 0) cond += 3;
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REQUIRE(cond == 0);
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}
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}
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}
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TEST_CASE("BraggPredictionGPU_backscattering") {
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DiffractionExperiment experiment(DetJF9M());
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experiment.DetectorDistance_mm(120.0).BeamX_pxl(1500.0).BeamY_pxl(1000.0)
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.IncidentEnergy_keV(3.0/WVL_1A_IN_KEV);
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// Orthogonal basis, sufficient to test parity rules
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CrystalLattice lattice(
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Coord{40, 0, 0},
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Coord{0, 50, 0},
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Coord{0, 0, 60}
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);
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BraggPredictionSettings settings{
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.high_res_A = 3.0f,
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.ewald_dist_cutoff = 0.1f, // Very large cutoff, to be able to see as many reflections as possible
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.max_hkl = 50
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};
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BraggPredictionGPU pred;
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int count = pred.Calc(experiment, lattice, settings);
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REQUIRE(count > 0);
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for (const auto& r : pred.GetReflections()) {
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if (r.d == 0) break;
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REQUIRE(r.d > 3.0 / sqrt(2.0));
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}
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}
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#endif
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