leonarski_f
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This is an UNSTABLE release. The release has significant modifications for data processing - in case of troubles go back to 1.0.0-rc.144. jfjoch_process: Generate a dedicated file (_process.h5), which can be used as a replacement for the _master.h5 file for a reanalyzed dataset. jfjoch_process: Improve the performance of scaling and merging, implement on the fly scaling. jfjoch_writer: All final data analysis results are repopulated in the _master.h5 file. jfjoch_scale: Dedicated tool for rescaling/merging existing data. jfjoch_viewer: Fix bugs where pixel labels where displayed on a wrong pixel. WARNING! Scaling and merging are experimental at the moment, and may not provide reasonable results for the time being. Reviewed-on: #56
46 lines
1.6 KiB
C++
46 lines
1.6 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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#ifndef JUNGFRAUJOCH_CRYSTALLATTICE_H
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#define JUNGFRAUJOCH_CRYSTALLATTICE_H
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#include "../gemmi_gph/gemmi/math.hpp"
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#include "../gemmi_gph/gemmi/symmetry.hpp"
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#include <vector>
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#include <array>
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#include "Coord.h"
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#include "UnitCell.h"
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class CrystalLattice {
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Coord vec[3];
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void FixHandedness();
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public:
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void ReorderABEqual();
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void ReorderMonoclinic();
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CrystalLattice() = default;
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explicit CrystalLattice(const UnitCell &cell);
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explicit CrystalLattice(const std::vector<float>& input);
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CrystalLattice(float a, float b, float c, float alpha, float beta, float gamma);
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CrystalLattice(const Coord &a, const Coord &b, const Coord &c);
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[[nodiscard]] float CalcVolume() const;
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[[nodiscard]] const Coord &Vec0() const;
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[[nodiscard]] const Coord &Vec1() const;
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[[nodiscard]] const Coord &Vec2() const;
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[[nodiscard]] Coord Astar() const;
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[[nodiscard]] Coord Bstar() const;
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[[nodiscard]] Coord Cstar() const;
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[[nodiscard]] UnitCell GetUnitCell() const;
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[[nodiscard]] std::vector<float> GetVector() const;
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CrystalLattice FromPrimitive(char centering) const;
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CrystalLattice ToPrimitive(char centering) const;
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CrystalLattice Multiply(const RotMatrix &input) const;
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CrystalLattice Multiply(const gemmi::Mat33 &input) const;
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void Sort();
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void Regularize(const gemmi::CrystalSystem &input);
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[[nodiscard]] std::vector<float> GetUBMatrix() const;
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};
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#endif //JUNGFRAUJOCH_CRYSTALLATTICE_H
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