23 lines
774 B
C
23 lines
774 B
C
// SPDX-FileCopyrightText: 2024 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 JFJOCH_LATTICESEARCH_H
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#define JFJOCH_LATTICESEARCH_H
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#include "../../common/CrystalLattice.h"
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#include "../../common/UnitCell.h"
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#include "../../common/Coord.h"
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#include <Eigen/Dense>
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#include "gemmi/symmetry.hpp"
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struct LatticeSearchResult {
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int niggli_class = 44;
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CrystalLattice primitive_reduced;
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CrystalLattice conventional;
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gemmi::CrystalSystem system = gemmi::CrystalSystem::Triclinic;
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char centering = 'P'; // 'P','A','B','C','I','F','R'
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};
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LatticeSearchResult LatticeSearch(const CrystalLattice& L, double dist_tolerance = 0.03, double angle_tolerance_deg = 3);
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#endif //JFJOCH_LATTICESEARCH_H
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