// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include #include #include #include #include #include "../common/Definitions.h" #include "../common/JFJochMath.h" #include "../image_analysis/geom_refinement/Calibrants.h" #include "../rugnux/RugnuxCalibration.h" TEST_CASE("Calibrants_LookupIsCaseInsensitive", "[DetGeomCalib]") { CHECK(CalibrantRings("LaB6") == CalibrantRings("lab6")); CHECK(CalibrantRings("AgBh") == CalibrantRings("agbh")); CHECK(CalibrantRings("nonsense").empty()); } // GuessInitialGeometry pairs the innermost OBSERVED ring with the first entry of this list to fix the // detector distance, so the first entry has to be a reflection that is really there. Only the primitive // standard starts at (100): both face-centred ones extinguish it and start at (111), i.e. sqrt(3) times // further out. Listing a forbidden ring first would scale every calibration by that ratio. TEST_CASE("Calibrants_FirstRingIsThePresentOne", "[DetGeomCalib]") { struct Standard { std::string name; double a_A; double first_hkl_norm; }; // sqrt(h^2+k^2+l^2) of the innermost present reflection: LaB6 Pm-3m -> 100, CeO2 Fm-3m and Si Fd-3m -> 111. const std::vector standards = { {"lab6", LAB6_CELL_A, 1.0}, {"ceo2", 5.4115, std::sqrt(3.0)}, {"si", 5.43102, std::sqrt(3.0)} }; for (const auto &s : standards) { const auto q = CalibrantRings(s.name); REQUIRE(!q.empty()); CHECK(q.front() == Catch::Approx(2.0 * PI * s.first_hkl_norm / s.a_A).epsilon(1e-5)); } } // The centring conditions themselves, checked ring by ring rather than only on the first one: an // extinct reflection anywhere in the list mis-assigns the observed rings around it. TEST_CASE("Calibrants_CentredStandardsOmitTheExtinctRings", "[DetGeomCalib]") { auto has_ring = [](const std::vector &q, double a_A, double hkl_norm) { const auto want = static_cast(2.0 * PI * hkl_norm / a_A); return std::any_of(q.begin(), q.end(), [&](float v) { return std::fabs(v - want) < 1e-3f; }); }; const auto ceo2 = CalibrantRings("ceo2"); CHECK(has_ring(ceo2, 5.4115, std::sqrt(3.0))); // 111 - all odd CHECK(has_ring(ceo2, 5.4115, std::sqrt(4.0))); // 200 - all even CHECK(has_ring(ceo2, 5.4115, std::sqrt(12.0))); // 222 - all even, present without a glide plane CHECK_FALSE(has_ring(ceo2, 5.4115, 1.0)); // 100 - mixed parity CHECK_FALSE(has_ring(ceo2, 5.4115, std::sqrt(2.0))); // 110 - mixed parity const auto si = CalibrantRings("si"); CHECK(has_ring(si, 5.43102, std::sqrt(3.0))); // 111 - all odd CHECK(has_ring(si, 5.43102, std::sqrt(8.0))); // 220 - all even, h+k+l = 4n CHECK_FALSE(has_ring(si, 5.43102, 1.0)); // 100 - mixed parity CHECK_FALSE(has_ring(si, 5.43102, std::sqrt(4.0))); // 200 - all even, h+k+l = 2 CHECK_FALSE(has_ring(si, 5.43102, std::sqrt(12.0))); // 222 - the diamond glide takes it out } // Ice is the reason the calibrant abstraction is a ring list and not a UnitCell: its entries are // measured ring positions, and enumerating hkl from the hexagonal cell would add rings that are // systematically absent in P6_3/mmc. TEST_CASE("Calibrants_IceIsTheMeasuredRingList", "[DetGeomCalib]") { const auto q = CalibrantRings("ice"); REQUIRE(q.size() == ICE_RING_RES_A.size()); CHECK(std::is_sorted(q.begin(), q.end())); CHECK(q.front() == Catch::Approx(2.0 * PI / ICE_RING_RES_A[0]).epsilon(1e-5)); // 3.895 A, the widest } // pyFAI's Poni1 is the SLOW axis (rows, our y) and Poni2 the FAST axis (columns, our x), both in // metres. Transposing them produces a file that is silently wrong, so pin the mapping with a geometry // whose two axes differ. TEST_CASE("Calibration_PoniFileAxisConvention", "[DetGeomCalib]") { DiffractionExperiment x(DetJF4M()); x.BeamX_pxl(1000.0f).BeamY_pxl(1275.0f).DetectorDistance_mm(150.0f); DiffractionGeometry geom = x.GetDiffractionGeometry(); geom.PoniRot1_rad(0.01f).PoniRot2_rad(-0.02f).PoniRot3_rad(0.03f); const std::string path = "poni_test.poni"; WritePoniFile(path, x, geom); std::map keys; std::ifstream f(path); std::string line; while (std::getline(f, line)) { const auto colon = line.find(':'); if (line.empty() || line[0] == '#' || colon == std::string::npos) continue; keys[line.substr(0, colon)] = line.substr(colon + 2); } f.close(); std::remove(path.c_str()); const double pixel_m = geom.GetPixelSize_mm() * 1e-3; CHECK(keys["poni_version"] == "2.1"); // orientation 2 = "top left seen from the sample", the MX convention we assemble to. Without it // pyFAI applies its own default (3, bottom left) and gets the azimuth sense backwards. CHECK(keys["Detector_config"].find("\"orientation\": 2") != std::string::npos); // The half pixel is the origin convention (docs/DETECTOR_GEOMETRY.md): our beam centre is // pixel-centred, pyFAI measures from the edge of the sensor and puts the centre of pixel i at // (i + 0.5) * pixel size. // Declaring orientation 2 anchors Poni1 at the top edge, so the same physical point is // (height - 1 - beam_y) rows down from it. CHECK(std::stod(keys["Poni1"]) == Catch::Approx((x.GetYPixelsNumConv() - 1 - 1275 + 0.5) * pixel_m)); // slow axis = y CHECK(std::stod(keys["Poni2"]) == Catch::Approx(1000.5 * pixel_m)); // fast axis = x CHECK(std::stod(keys["Distance"]) == Catch::Approx(0.150)); // With orientation declared, (Rot1, Rot2, Rot3) = (+rot1, +rot2, -rot3 + pi): a row flip is // improper, so it reverses rotations about x and about the beam and leaves the one about the // vertical, and the half turn sets the azimuthal reference - pyFAI's in-plane axes are the // negatives of ours, so without it every chi is 180 degrees out. Being a rotation about the // beam it leaves 2theta alone, which is why radial integration was right while the azimuth was // not. Pinned against pyFAI 2026.5.0 on a tilted detector, against the lab positions of the // NXmx chain: 2theta to 3.6e-15 deg and chi to 2.8e-14 deg. Do not "fix" these without // repeating that check - a powder-ring test cannot see rot3, which moves only the azimuth. CHECK(std::stod(keys["Rot1"]) == Catch::Approx(0.01)); CHECK(std::stod(keys["Rot2"]) == Catch::Approx(-0.02)); CHECK(std::stod(keys["Rot3"]) == Catch::Approx(-0.03 + PI)); CHECK(std::stod(keys["Wavelength"]) == Catch::Approx(geom.GetWavelength_A() * 1e-10)); // max_shape is [rows, cols] - the same slow-then-fast order as Poni1/Poni2. const std::string shape = "[" + std::to_string(x.GetYPixelsNumConv()) + ", " + std::to_string(x.GetXPixelsNumConv()) + "]"; CHECK(keys["Detector_config"].find(shape) != std::string::npos); }