// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute // SPDX-License-Identifier: GPL-3.0-only #include "PixelRefine.h" #include #include struct PixelRefineResidual { ScalingPostRefResidual(int32_t h, int32_t k, int32_t l, double x, double y, double Itrue, const DiffractionGeometry &geometry, const CrystalLattice &lattice) : integration_center_x(r.predicted_x), integration_center_y(r.predicted_y), inv_lambda(SafeInv(geometry.GetWavelength_A(), 0.0)), pixel_size(geometry.GetPixelSize_mm()), det_dist_mm(geometry.GetDetectorDistance_mm()), beam_x(geometry.GetBeamX_pxl()), beam_y(geometry.GetBeamY_pxl()), exp_h(r.h), exp_k(r.k), exp_l(r.l), Astar(lattice.Astar()), Bstar(lattice.Bstar()), Cstar(lattice.Cstar()), c1(std::cos(geometry.GetPoniRot1_rad())), s1(std::sin(geometry.GetPoniRot1_rad())), c2(std::cos(geometry.GetPoniRot2_rad())), s2(std::sin(geometry.GetPoniRot2_rad())) { } template T CalcPartiality(const T *const R, const T *const beam_corr, const T *const p0) const { // Detector coordinates in mm const T det_x = (T(integration_center_x) - beam_x - beam_corr[0]) * T(pixel_size); const T det_y = (T(integration_center_y) - beam_y - beam_corr[1]) * T(pixel_size); const T det_z = T(det_dist_mm); // Apply Ry(rot1) first: rotate around Y const T t1_x = T(c1) * det_x + T(s1) * det_z; const T t1_y = det_y; const T t1_z = T(-s1) * det_x + T(c1) * det_z; // Then apply Rx(-rot2): rotate around X const T x = t1_x; const T y = T(c2) * t1_y + T(s2) * t1_z; const T z = - T(s2) * t1_y + T(c2) * t1_z; // convert to recip space const T lab_norm = ceres::sqrt(x * x + y * y + z * z); const T inv_norm = T(1) / lab_norm; T recip_obs[3]; recip_obs[0] = x * inv_norm * inv_lambda; recip_obs[1] = y * inv_norm * inv_lambda; recip_obs[2] = (z * inv_norm - T(1.0)) * inv_lambda; const Eigen::Matrix e_obs_recip(recip_obs[0], recip_obs[1], recip_obs[2]); const T astar_unrot[3] = {T(Astar.x), T(Astar.y), T(Astar.z)}; const T bstar_unrot[3] = {T(Bstar.x), T(Bstar.y), T(Bstar.z)}; const T cstar_unrot[3] = {T(Cstar.x), T(Cstar.y), T(Cstar.z)}; T astar_rot[3], bstar_rot[3], cstar_rot[3]; ceres::AngleAxisRotatePoint(p0, astar_unrot, astar_rot); ceres::AngleAxisRotatePoint(p0, bstar_unrot, bstar_rot); ceres::AngleAxisRotatePoint(p0, cstar_unrot, cstar_rot); const Eigen::Matrix e_pred_recip(T(exp_h) * astar_rot[0] + T(exp_k) * bstar_rot[0] + T(exp_l) * cstar_rot[0], T(exp_h) * astar_rot[1] + T(exp_k) * bstar_rot[1] + T(exp_l) * cstar_rot[1], T(exp_h) * astar_rot[2] + T(exp_k) * bstar_rot[2] + T(exp_l) * cstar_rot[2] ); // Ewald sphere centre is at -k_i = (0, 0, -inv_lambda) // Radial direction: outward normal at g_hkl const Eigen::Matrix S_pred( e_pred_recip[0], e_pred_recip[1], e_pred_recip[2] + T(inv_lambda) // g_hkl + k_i ); const T S_pred_norm = S_pred.norm(); if (S_pred_norm < T(1e-10)) return T(0); const Eigen::Matrix n_radial = S_pred / S_pred_norm; const Eigen::Matrix delta_q = e_obs_recip - e_pred_recip; const T eps_radial = delta_q.dot(n_radial); const Eigen::Matrix dq_tang = delta_q - eps_radial * n_radial; const T eps_tangential_sq = dq_tang.squaredNorm(); // guaranteed ≥ 0 // ───────────────────────────────────────────────────────────── return ceres::exp(- eps_radial * eps_radial / (R[0] * R[0]) - eps_tangential_sq / (R[1] * R[1])); } template bool operator()(const T *const G, const T *const B, const T *const R, const T *const beam_corr, const T *const p0, T *residual) const { if (R[0] < T(1e-10) || R[1] < T(1e-10)) return false; const T B_term = ceres::exp(B[0] * T(b_resolution_coeff)); const T partiality = CalcPartiality(R, beam_corr, p0); residual[0] = (G[0] * partiality * B_term * T(lp) * T(Itrue) - T(Iobs)) * T(weight); return true; } const double integration_center_x, integration_center_y; const double inv_lambda; const double pixel_size; const double det_dist_mm; const double beam_x, beam_y; const double exp_h; const double exp_k; const double exp_l; const Coord Astar, Bstar, Cstar; const double c1,s1,c2,s2; };