Filip Leonarski
06949caf1a
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This is an UNSTABLE release and not recommended for production use (please use rc.11 instead). * jfjoch_broker: Experimental rotation (3D) indexing * jfjoch_broker: Minor fix to error in optimizer potentially returning NaN values Reviewed-on: #18 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch> Co-committed-by: Filip Leonarski <filip.leonarski@psi.ch>
44 lines
1.5 KiB
C++
44 lines
1.5 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 "../symmetry/gemmi/math.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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#include "../symmetry/gemmi/symmetry.hpp"
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class CrystalLattice {
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Coord vec[3];
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void FixHandeness();
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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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};
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#endif //JUNGFRAUJOCH_CRYSTALLATTICE_H
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