// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include "BraggIntegrate2D.h" #include "BraggPrediction.h" #include "BraggIntegrationStats.h" template bool IntegrateReflection(Reflection &r, const T *image, size_t xpixel, size_t ypixel, int64_t special_value, int64_t saturation, float r_3, float r_1_sq, float r_2_sq, float r_3_sq) { r.I = 0; r.bkg = 0; int64_t x0 = std::floor(r.predicted_x - r_3 - 1.0); int64_t x1 = std::ceil(r.predicted_x + r_3 + 1.0); int64_t y0 = std::floor(r.predicted_y - r_3 - 1.0); int64_t y1 = std::ceil(r.predicted_y + r_3 + 1.0); if (x0 < 0) x0 = 0; if (y0 < 0) y0 = 0; if (x1 >= xpixel) x1 = xpixel - 1; if (y1 >= ypixel) y1 = ypixel - 1; int64_t I_sum = 0; int64_t bkg_sum = 0; int64_t bkg_npixel = 0; int64_t I_npixel_inner = 0; int64_t I_npixel_integrated = 0; for (int64_t y = y0; y <= y1; y++) { for (int64_t x = x0; x <= x1; x++) { float dist_sq = (x - r.predicted_x) * (x - r.predicted_x) + (y - r.predicted_y) * (y - r.predicted_y); if (dist_sq < r_1_sq) I_npixel_inner++; if (image[y * xpixel + x] == special_value || image[y * xpixel + x] == saturation) continue; if (dist_sq < r_1_sq) { I_sum += image[y * xpixel + x]; I_npixel_integrated++; } else if (dist_sq >= r_2_sq && dist_sq < r_3_sq) { bkg_sum += image[y * xpixel + x]; bkg_npixel++; } } } if ((I_npixel_integrated == I_npixel_inner) && (bkg_npixel > 5)) { r.bkg = static_cast(bkg_sum) / static_cast(bkg_npixel); r.I = static_cast(I_sum) - static_cast(I_npixel_integrated) * r.bkg; // minimum sigma is 1! if (I_sum >= 1) r.sigma = std::sqrt(static_cast(I_sum)); else r.sigma = 1; return true; } return false; } template QuickIntegrateResult IntegrateInternal(const DiffractionExperiment &experiment, const CompressedImage &image, const CrystalLattice &latt, float dist_from_ewald_sphere, int64_t special_value, int64_t saturation, int64_t image_number) { auto settings = experiment.GetBraggIntegrationSettings(); auto geom = experiment.GetDiffractionGeometry(); auto start = std::chrono::high_resolution_clock::now(); std::vector buffer; auto ptr = reinterpret_cast(image.GetUncompressedPtr(buffer)); auto refl = CalcBraggPredictions(experiment, latt, settings.GetDMinLimit_A(), dist_from_ewald_sphere); QuickIntegrateResult ret; BraggIntegrationStats stats(6.0, settings.GetDMinLimit_A(), 20); // Wilson statistics is only linear in certain resolution range float r_3 = settings.GetR3(); float r_1_sq = settings.GetR1() * settings.GetR1(); float r_2_sq = settings.GetR2() * settings.GetR2(); float r_3_sq = settings.GetR3() * settings.GetR3(); for (const auto &[x, r_in]: refl) { Reflection r = r_in; if (IntegrateReflection(r, ptr, image.GetWidth(), image.GetHeight(), special_value, saturation, r_3, r_1_sq, r_2_sq, r_3_sq)) { if (experiment.GetPolarizationFactor()) { float pol = geom.CalcAzIntPolarizationCorr(r.predicted_x, r.predicted_y, experiment.GetPolarizationFactor().value()); r.I /= pol; r.bkg /= pol; r.sigma /= pol; } r.image_number = static_cast(image_number); ret.reflections.push_back(r); stats.AddReflection(r); } } ret.b_factor = stats.BFactor(); ret.logI = stats.GetWilsonPlot(); ret.one_over_d = stats.GetWilsonPlotLegend(); ret.Isigma = stats.GetISigmaPlot(); return ret; } QuickIntegrateResult BraggIntegrate2D(const DiffractionExperiment &experiment, const CompressedImage &image, const CrystalLattice &latt, float dist_from_ewald_sphere, int64_t image_number) { if (image.GetCompressedSize() == 0) return {}; switch (image.GetMode()) { case CompressedImageMode::Int8: return IntegrateInternal(experiment, image, latt, dist_from_ewald_sphere, INT8_MIN, INT8_MAX, image_number); case CompressedImageMode::Int16: return IntegrateInternal(experiment, image, latt, dist_from_ewald_sphere, INT16_MIN, INT16_MAX, image_number); case CompressedImageMode::Int32: return IntegrateInternal(experiment, image, latt, dist_from_ewald_sphere, INT32_MIN, INT32_MAX, image_number); case CompressedImageMode::Uint8: return IntegrateInternal(experiment, image, latt, dist_from_ewald_sphere, UINT8_MAX, UINT8_MAX, image_number); case CompressedImageMode::Uint16: return IntegrateInternal(experiment, image, latt, dist_from_ewald_sphere, UINT16_MAX, UINT16_MAX, image_number); case CompressedImageMode::Uint32: return IntegrateInternal(experiment, image, latt, dist_from_ewald_sphere, UINT32_MAX, UINT32_MAX, image_number); default: throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Image mode not supported"); } }