75 lines
2.2 KiB
C++
75 lines
2.2 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include <vector>
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#include <cstdint>
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#include <optional>
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#include "../../common/Reflection.h"
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#include "gemmi/symmetry.hpp"
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struct ScaleMergeOptions {
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bool refine_b_factor = true;
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int max_num_iterations = 100;
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double max_solver_time_s = 1.0;
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double image_number_rounding = 1.0;
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double min_sigma = 1e-3;
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bool fix_first_image_scale = true;
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std::optional<double> b_min = 0.0;
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std::optional<double> b_max = 200.0;
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// Symmetry canonicalization of HKL prior to merging/scaling.
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// If not set, the routine uses raw HKL as-is.
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std::optional<gemmi::SpaceGroup> space_group;
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// If true, treat Friedel mates as equivalent (merge anomalous pairs).
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// If false, keep them separate by including a sign flag in the HKL key.
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bool merge_friedel = true;
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// --- Kabsch(XDS)-style partiality model ---
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// Rotation range (wedge) used in partiality calculation.
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// Set to 0 to disable partiality correction.
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double wedge_deg = 1.0;
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// --- Mosaicity (user input in degrees; internally converted to radians) ---
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bool refine_mosaicity = true;
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double mosaicity_init_deg = 0.17; // ~0.003 rad
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std::optional<double> mosaicity_min_deg = 1e-3;
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std::optional<double> mosaicity_max_deg = 2.0;
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// --- Optional: regularize per-image scale k towards 1 (Kabsch-like) ---
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bool regularize_scale_to_one = false;
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double scale_regularization_sigma = 0.05;
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};
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struct MergedReflection {
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int h;
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int k;
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int l;
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double I;
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double sigma;
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double d = 0.0;
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};
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struct ScaleMergeResult {
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std::vector<MergedReflection> merged;
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std::vector<double> image_scale_k;
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std::vector<double> image_b_factor;
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std::vector<int> image_ids;
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// One mosaicity value per image (degrees).
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std::vector<double> mosaicity_deg;
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// Goodness-of-fit squared (reduced chi-squared).
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double gof2 = 1.0;
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};
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ScaleMergeResult ScaleAndMergeReflectionsCeres(const std::vector<Reflection>& observations,
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const ScaleMergeOptions& opt = {}); |