1 /* Copyright (C) 2008 Atsushi Togo */ 2 /* All rights reserved. */ 3 4 /* This file is part of spglib. */ 5 6 /* Redistribution and use in source and binary forms, with or without */ 7 /* modification, are permitted provided that the following conditions */ 8 /* are met: */ 9 10 /* * Redistributions of source code must retain the above copyright */ 11 /* notice, this list of conditions and the following disclaimer. */ 12 13 /* * Redistributions in binary form must reproduce the above copyright */ 14 /* notice, this list of conditions and the following disclaimer in */ 15 /* the documentation and/or other materials provided with the */ 16 /* distribution. */ 17 18 /* * Neither the name of the phonopy project nor the names of its */ 19 /* contributors may be used to endorse or promote products derived */ 20 /* from this software without specific prior written permission. */ 21 22 /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ 23 /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ 24 /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ 25 /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ 26 /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ 27 /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ 28 /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ 29 /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ 30 /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ 31 /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ 32 /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ 33 /* POSSIBILITY OF SUCH DAMAGE. */ 34 35 #ifndef __cell_H__ 36 #define __cell_H__ 37 38 #include "mathfunc.h" 39 40 typedef struct { 41 int size; 42 double (*lattice)[3]; /* 3x3 matrix */ 43 int *types; 44 double (*position)[3]; 45 } Cell; 46 47 Cell *cel_alloc_cell(const int size); 48 void cel_free_cell(Cell * cell); 49 void cel_set_cell(Cell * cell, 50 SPGCONST double lattice[3][3], 51 SPGCONST double position[][3], 52 const int types[]); 53 Cell * cel_copy_cell(const Cell * cell); 54 int cel_is_overlap(const double a[3], 55 const double b[3], 56 SPGCONST double lattice[3][3], 57 const double symprec); 58 int cel_is_overlap_with_same_type(const double a[3], 59 const double b[3], 60 const int type_a, 61 const int type_b, 62 SPGCONST double lattice[3][3], 63 const double symprec); 64 int cel_any_overlap(const Cell * cell, 65 const double symprec); 66 int cel_any_overlap_with_same_type(const Cell * cell, 67 const double symprec); 68 Cell * cel_trim_cell(int * mapping_table, 69 SPGCONST double trimmed_lattice[3][3], 70 const Cell * cell, 71 const double symprec); 72 73 #endif 74