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* `rugnux --mode calibration` writes `<prefix>.json` beside the `.poni`, whose `dataset_settings` member is a `jfjoch_broker` `dataset_settings` body as it stands. * `rugnux` and `jfjoch_viewer` read PILATUS miniCBF sweeps natively, without conversion. * Masters written by other facilities open, including Eiger 1.x and third-party NXmx variants. * `rugnux` measures the beam centre on every run, and indexes with it when the file's value indexes nothing. * A detector swung out on a 2theta arm is placed where the file says it stands, and the calibration can hold the tilt fixed. * `rugnux` writes the unmerged MTZ by default, and a P1 merge beside it, so a wrong space group can be re-merged without reprocessing. * Significant improvements to symmetry handling in `rugnux`: the lattice, the point group, the setting and the systematic absences. * The `rugnux` report gives the resolution the CC1/2 fit reached, beside the range the reflections were written to. * The `rugnux` report gives the twinning statistics measured before the space group was decided, beside the ones measured after. * The `rugnux` report gives the strong-direction diffraction limit, and warns when CC1/2 is not monotone with resolution. * `rugnux` ranks screw axes on the evidence their absences carry, rather than on how many control reflections a candidate happens to have. * Twinning is no longer reported when the L-test contradicts it. * The `rugnux` report gives the detector tilt, the measured tilt and the direct beam beside the beam centre, and a post-refined beam centre is judged against the run's own measurement rather than the file's. * `--no-refine-tilt` holds the detector tilt at the value in the file, instead of zeroing it, when the calibration starts from the spots. * The `jfjoch_viewer` grid scan view draws the cells in the proportion of the scan steps, so the map has the shape of the scanned area. Reviewed-on: #76 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
305 lines
10 KiB
C++
305 lines
10 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/geom_refinement/AssignSpotsToRings.h"
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#include "../common/Definitions.h"
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TEST_CASE("DetGeomCalib_FindCircleCenter") {
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std::vector<SpotToSave> spots;
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// Make two colinear circles
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for (int i = 0; i < 7; i++) {
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float angle = i * 2 * M_PI / 10;
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float x = 200.0f + 100.0f * cosf(angle);
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float y = 200.0f + 100.0f * sinf(angle);
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spots.push_back(SpotToSave(x, y, 1000));
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}
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for (int i = 0; i < 7; i++) {
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float angle = i * 2 * M_PI / 10;
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float x = 200.0f + 50.0f * cosf(angle);
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float y = 200.0f + 50.0f * sinf(angle);
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spots.push_back(SpotToSave(x, y, 1000));
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}
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// Add some outliers
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spots.push_back(SpotToSave(1000.0f, 1000.0f, 1000));
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spots.push_back(SpotToSave(0.0f, 0.0f, 1000));
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auto ret = FindCircleCenter(spots);
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REQUIRE(ret.x == Catch::Approx(200.0f));
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REQUIRE(ret.y == Catch::Approx(200.0f));
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}
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TEST_CASE("DetGeomCalib_FindCircleCenter_250") {
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std::vector<SpotToSave> spots;
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for (int i = 0; i < 250; i++) {
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float angle = i * 2 * M_PI / 250;
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float x = 200.0f + 100.0f * cosf(angle);
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float y = 200.0f + 100.0f * sinf(angle);
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spots.push_back(SpotToSave(x, y, 1000));
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}
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auto ret = FindCircleCenter(spots);
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REQUIRE(ret.x == Catch::Approx(200.0f));
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REQUIRE(ret.y == Catch::Approx(200.0f));
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REQUIRE(ret.total_votes == 250 * 249 * 248 / 6); // N * (N-1) * (N-2) / 6
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}
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TEST_CASE("DetGeomCalib_dbscan") {
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std::vector<float> spots_r;
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for (int i = 0; i < 15; i++)
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spots_r.push_back(100.0);
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for (int i = 0; i < 15; i++)
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spots_r.push_back(50.0);
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for (int i = 0; i < 9; i++)
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spots_r.push_back(30.0);
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spots_r.push_back(70.0);
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spots_r.push_back(11.0);
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auto ret = ClusterSpotsIntoRings(spots_r, 0.1, 10);
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REQUIRE(ret.size() == 2);
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REQUIRE(ret[0][0] == 0);
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REQUIRE(ret[0][1] == 1);
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REQUIRE(ret[1][0] == 15);
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}
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TEST_CASE("DetGeomCalib_AnalyzeClusters") {
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std::vector<std::vector<int>> dbscan_result;
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std::vector<float> spots_r;
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std::vector<int> tmp_1;
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for (int i = 0; i < 15; i++) {
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spots_r.push_back(100.0);
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tmp_1.push_back(i);
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}
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std::vector<int> tmp_2;
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for (int i = 0; i < 15; i++) {
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spots_r.push_back(50.0);
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tmp_2.push_back(15+i);
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}
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dbscan_result.push_back(tmp_1);
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dbscan_result.push_back(tmp_2);
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auto ret = AnalyzeClusters(spots_r, dbscan_result);
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REQUIRE(ret.size() == 2);
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REQUIRE(ret[0].R_obs == Catch::Approx(50.0f));
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REQUIRE(ret[1].R_obs == Catch::Approx(100.0f));
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}
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TEST_CASE("DetGeomCalib_CalculateXtalRings_cubic") {
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auto ret = CalculateXtalRings(UnitCell(2.0, 2.0, 2.0, 90, 90, 90));
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CHECK(ret[0] == Catch::Approx(2.0 * M_PI * 1.0 / 2.0));
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CHECK(ret[1] == Catch::Approx(2.0 * M_PI * sqrt( 2.0 )/ 2.0));
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CHECK(ret[2] == Catch::Approx(2.0 * M_PI * sqrt( 3.0 )/ 2.0));
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CHECK(ret[3] == Catch::Approx(2.0 * M_PI * 2.0/ 2.0));
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// 7 cannot be obtained by h^2 + k^2 + l^2, while 8 can
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CHECK(ret[6] == Catch::Approx(2.0 * M_PI * sqrt( 8.0 )/ 2.0));
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}
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TEST_CASE("DetGeomCalib_CalculateXtalRings_one_long_axis") {
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auto ret = CalculateXtalRings(UnitCell(50.0, 2.0, 2.0, 90, 90, 90));
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CHECK(ret[0] == Catch::Approx(2.0 * M_PI * 1.0 / 50.0));
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CHECK(ret[1] == Catch::Approx(2.0 * M_PI * 2.0 / 50.0));
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CHECK(ret[2] == Catch::Approx(2.0 * M_PI * 3.0 / 50.0));
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CHECK(ret[3] == Catch::Approx(2.0 * M_PI * 4.0 / 50.0));
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CHECK(ret[4] == Catch::Approx(2.0 * M_PI * 5.0 / 50.0));
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}
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TEST_CASE("DetGeomCalib_GuessDetectorDistance") {
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std::vector<SpotToSave> spots;
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DiffractionGeometry geom;
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geom.Wavelength_A(1.0).BeamX_pxl(100.0).BeamY_pxl(200.0)
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.DetectorDistance_mm(1000);
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float lab6_a = 4.156468;
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float ring_radius_pxl = geom.ResToPxl(lab6_a);
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REQUIRE(GuessDetectorDistance(geom, ring_radius_pxl, lab6_a) == Catch::Approx(1000.0));
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}
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TEST_CASE("DetGeomCalib_GuessInitialGeometry") {
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std::vector<SpotToSave> spots;
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DiffractionGeometry geom;
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geom.Wavelength_A(1.0).BeamX_pxl(100.0).BeamY_pxl(200.0)
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.DetectorDistance_mm(1000);
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float lab6_a = LAB6_CELL_A;
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a, i * M_PI * 2.0 / 30.0);
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spots.push_back(SpotToSave{.x = x, .y = y});
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}
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DiffractionGeometry geom_out;
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geom_out.Wavelength_A(1.0);
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GuessInitialGeometry(geom_out, spots, LAB6_CELL_A);
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REQUIRE(geom_out.GetBeamX_pxl() == geom.GetBeamX_pxl());
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REQUIRE(geom_out.GetBeamY_pxl() == geom.GetBeamY_pxl());
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REQUIRE(geom_out.GetDetectorDistance_mm() == Catch::Approx(geom.GetDetectorDistance_mm()));
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}
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TEST_CASE("DetGeomCalib_GuessGeometry") {
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std::vector<SpotToSave> spots;
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DiffractionGeometry geom;
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geom.Wavelength_A(1.0).BeamX_pxl(100.0).BeamY_pxl(200.0)
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.DetectorDistance_mm(100);
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float lab6_a = LAB6_CELL_A;
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a, i * M_PI * 2.0 / 30.0);
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spots.push_back(SpotToSave{.x = x, .y = y});
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}
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a / sqrt(2), i * M_PI * 2.0 / 30.0);
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spots.push_back(SpotToSave{.x = x, .y = y});
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}
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a / sqrt(3.0f), i * M_PI * 2.0 / 30.0);
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spots.push_back(SpotToSave{.x = x, .y = y});
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}
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a / 2.0f, i * M_PI * 2.0 / 30.0);
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spots.push_back(SpotToSave{.x = x, .y = y});
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}
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DiffractionGeometry geom_out;
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geom_out.Wavelength_A(1.0).DetectorDistance_mm(200.0);
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GuessGeometry(geom_out, spots, CalculateXtalRings(UnitCell(LAB6_CELL_A, LAB6_CELL_A, LAB6_CELL_A, 90,90,90)));
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CHECK(fabsf(geom_out.GetBeamX_pxl() - geom.GetBeamX_pxl()) < 0.001f);
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CHECK(fabsf(geom_out.GetBeamY_pxl() - geom.GetBeamY_pxl()) < 0.001f);
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// This is wrong!!!!
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CHECK(fabsf(geom_out.GetDetectorDistance_mm() - geom.GetDetectorDistance_mm()) < 0.01f);
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}
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TEST_CASE("DetGeomCalib_RingOptimizer") {
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std::vector<RingOptimizerInput> spots;
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DiffractionGeometry geom;
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geom.Wavelength_A(1.0).BeamX_pxl(100.0).BeamY_pxl(200.0)
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.DetectorDistance_mm(100).PoniRot1_rad(0.1).PoniRot2_rad(0.05);
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float lab6_a = LAB6_CELL_A;
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a, i * M_PI * 2.0 / 30.0);
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spots.push_back(RingOptimizerInput{
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.x = x, .y = y,
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.q_expected = M_PI * 2.0 / lab6_a
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});
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}
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a / sqrt(2), i * M_PI * 2.0 / 30.0);
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spots.push_back(RingOptimizerInput{
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.x = x, .y = y,
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.q_expected = sqrtf(2.0f) * M_PI * 2.0 / lab6_a
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});
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}
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DiffractionGeometry geom_i;
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geom_i.Wavelength_A(1.0).BeamX_pxl(105).BeamY_pxl(195).DetectorDistance_mm(110);
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RingOptimizer optimizer(geom_i);
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DiffractionGeometry geom_o = optimizer.Run(spots);
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CHECK(fabs(geom_o.GetBeamX_pxl() - geom.GetBeamX_pxl()) < 0.001f);
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CHECK(fabs(geom_o.GetBeamY_pxl() - geom.GetBeamY_pxl()) < 0.001f);
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CHECK(fabs(geom_o.GetDetectorDistance_mm() - geom.GetDetectorDistance_mm()) < 0.001f);
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CHECK(fabs(geom_o.GetPoniRot1_rad() - geom.GetPoniRot1_rad()) < 0.001f);
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CHECK(fabs(geom_o.GetPoniRot2_rad() - geom.GetPoniRot2_rad()) < 0.001f);
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}
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TEST_CASE("DetGeomCalib_OptimizeGeometry") {
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DiffractionGeometry geom;
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geom.Wavelength_A(1.0).BeamX_pxl(1000.0).BeamY_pxl(1275.0)
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.DetectorDistance_mm(100).PoniRot1_rad(0.1).PoniRot2_rad(0.05);
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float lab6_a = LAB6_CELL_A;
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std::vector<SpotToSave> spots;
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for (int d = 1; d < 7; d++) {
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a / sqrt(d), i * M_PI * 2.0 / 30.0);
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spots.push_back(SpotToSave{.x = x, .y = y});
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}
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}
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DiffractionGeometry geom_i;
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geom_i.Wavelength_A(1.0).BeamX_pxl(995.0).BeamY_pxl(1277.0)
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.DetectorDistance_mm(98).PoniRot1_rad(0.0975).PoniRot2_rad(0.055);
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OptimizeGeometry(geom_i, spots, CalculateXtalRings(UnitCell(LAB6_CELL_A, LAB6_CELL_A, LAB6_CELL_A, 90,90,90)));
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CHECK(geom_i.GetBeamX_pxl() == Catch::Approx(geom.GetBeamX_pxl()));
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CHECK(geom_i.GetBeamY_pxl() == Catch::Approx(geom.GetBeamY_pxl()));
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CHECK(geom_i.GetDetectorDistance_mm() == Catch::Approx(geom.GetDetectorDistance_mm()));
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CHECK(geom_i.GetPoniRot1_rad() == Catch::Approx(geom.GetPoniRot1_rad()));
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CHECK(geom_i.GetPoniRot2_rad() == Catch::Approx(geom.GetPoniRot2_rad()));
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}
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// The tilt is held where it was given, and the beam centre and distance are still fitted. This is what
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// a calibration destined for a program with no way to express a tilted detector asks for.
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TEST_CASE("DetGeomCalib_RingOptimizerFixedTilt") {
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DiffractionGeometry geom;
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geom.Wavelength_A(1.0).BeamX_pxl(100.0).BeamY_pxl(200.0).DetectorDistance_mm(100);
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const float lab6_a = LAB6_CELL_A;
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std::vector<RingOptimizerInput> spots;
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for (int d = 1; d < 4; d++) {
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for (int i = 0; i < 30; i++) {
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auto [x, y] = geom.ResPhiToPxl(lab6_a / sqrtf(d), i * M_PI * 2.0 / 30.0);
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spots.push_back(RingOptimizerInput{.x = x, .y = y,
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.q_expected = sqrtf(d) * M_PI * 2.0 / lab6_a});
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}
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}
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DiffractionGeometry geom_i;
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geom_i.Wavelength_A(1.0).BeamX_pxl(105).BeamY_pxl(195).DetectorDistance_mm(110);
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DiffractionGeometry geom_o = RingOptimizer(geom_i, false).Run(spots);
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CHECK(geom_o.GetPoniRot1_rad() == 0.0f);
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CHECK(geom_o.GetPoniRot2_rad() == 0.0f);
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CHECK(geom_o.GetBeamX_pxl() == Catch::Approx(geom.GetBeamX_pxl()));
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CHECK(geom_o.GetBeamY_pxl() == Catch::Approx(geom.GetBeamY_pxl()));
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CHECK(geom_o.GetDetectorDistance_mm() == Catch::Approx(geom.GetDetectorDistance_mm()));
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// A tilt already in the geometry stays exactly where it is rather than being refined away.
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DiffractionGeometry geom_tilted(geom_i);
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geom_tilted.PoniRot1_rad(0.1).PoniRot2_rad(0.05);
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DiffractionGeometry geom_t = RingOptimizer(geom_tilted, false).Run(spots);
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CHECK(geom_t.GetPoniRot1_rad() == Catch::Approx(0.1));
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CHECK(geom_t.GetPoniRot2_rad() == Catch::Approx(0.05));
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}
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