mirror of https://github.com/phonopy/phonopy.git
74 lines
3.0 KiB
C
74 lines
3.0 KiB
C
/* Copyright (C) 2008 Atsushi Togo */
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/* All rights reserved. */
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/* This file is part of spglib. */
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/* Redistribution and use in source and binary forms, with or without */
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/* modification, are permitted provided that the following conditions */
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/* are met: */
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/* * Redistributions of source code must retain the above copyright */
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/* notice, this list of conditions and the following disclaimer. */
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/* * Redistributions in binary form must reproduce the above copyright */
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/* notice, this list of conditions and the following disclaimer in */
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/* the documentation and/or other materials provided with the */
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/* distribution. */
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/* * Neither the name of the phonopy project nor the names of its */
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/* contributors may be used to endorse or promote products derived */
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/* from this software without specific prior written permission. */
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/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
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/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
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/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
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/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
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/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
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/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
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/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
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/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
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/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
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/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
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/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
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/* POSSIBILITY OF SUCH DAMAGE. */
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#ifndef __cell_H__
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#define __cell_H__
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#include "mathfunc.h"
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typedef struct {
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int size;
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double (*lattice)[3]; /* 3x3 matrix */
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int *types;
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double (*position)[3];
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} Cell;
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Cell *cel_alloc_cell(const int size);
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void cel_free_cell(Cell * cell);
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void cel_set_cell(Cell * cell,
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SPGCONST double lattice[3][3],
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SPGCONST double position[][3],
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const int types[]);
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Cell * cel_copy_cell(const Cell * cell);
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int cel_is_overlap(const double a[3],
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const double b[3],
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SPGCONST double lattice[3][3],
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const double symprec);
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int cel_is_overlap_with_same_type(const double a[3],
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const double b[3],
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const int type_a,
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const int type_b,
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SPGCONST double lattice[3][3],
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const double symprec);
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int cel_any_overlap(const Cell * cell,
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const double symprec);
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int cel_any_overlap_with_same_type(const Cell * cell,
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const double symprec);
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Cell * cel_trim_cell(int * mapping_table,
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SPGCONST double trimmed_lattice[3][3],
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const Cell * cell,
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const double symprec);
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#endif
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