leonarski_f
21a8ea51ee
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63 lines
2.2 KiB
C++
63 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 <optional>
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#include "../common/GoniometerAxis.h"
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#include "../common/CrystalLattice.h"
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#include "../common/DiffractionGeometry.h"
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#include "../common/SpotToSave.h"
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#include "gemmi/symmetry.hpp"
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struct XtalOptimizerData {
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DiffractionGeometry geom;
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CrystalLattice latt;
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gemmi::CrystalSystem crystal_system = gemmi::CrystalSystem::Triclinic;
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int64_t min_spots = 8;
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float min_length_A = 5.0;
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float max_length_A = 500.0;
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float min_angle_deg = 60.0f;
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float max_angle_deg = 120.0f;
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bool refine_beam_center = true;
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bool refine_distance_mm = false;
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bool refine_detector_angles = false;
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bool refine_unit_cell = true; // This refines unit cell size + angles - orientation is always refined
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bool refine_rotation_axis = false;
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bool index_ice_rings = true;
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float max_time = 1.0;
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std::optional<GoniometerAxis> axis;
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// output
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std::optional<double> beam_corr_x;
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std::optional<double> beam_corr_y;
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// For rotation only optimizer
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std::optional<double> angle_corr;
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std::optional<Coord> angle_axis;
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};
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void LatticeToRodriguesAndLengths_GS(const CrystalLattice &latt, double rod[3], double lengths[3]);
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void LatticeToRodriguesAndLengths_Hex(const CrystalLattice &latt, double rod[3], double ac[3]);
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void LatticeToRodriguesLengthsBeta_Mono(const CrystalLattice &latt,
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double rod[3],
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double lengths[3],
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double &beta_rad);
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CrystalLattice AngleAxisAndCellToLattice(const double rod[3],
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const double lengths[3],
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double alpha_rad,
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double beta_rad,
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double gamma_rad);
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bool XtalOptimizer(XtalOptimizerData &data, const std::vector<std::vector<SpotToSave>> &spots);
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bool XtalOptimizerRotationOnly(XtalOptimizerData &data, const std::vector<SpotToSave> &spots, float tolerance);
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