File: rgrid.c

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/* Copyright (C) 2015 Atsushi Togo */
/* All rights reserved. */

/* This file was originally part of spglib and is part of kspclib. */

/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */

/* * Redistributions of source code must retain the above copyright */
/*   notice, this list of conditions and the following disclaimer. */

/* * Redistributions in binary form must reproduce the above copyright */
/*   notice, this list of conditions and the following disclaimer in */
/*   the documentation and/or other materials provided with the */
/*   distribution. */

/* * Neither the name of the kspclib project nor the names of its */
/*   contributors may be used to endorse or promote products derived */
/*   from this software without specific prior written permission. */

/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */

#include "rgrid.h"

#include <assert.h>
#include <stddef.h>
#include <stdint.h>
#include <stdio.h>

static int64_t get_double_grid_index(const int64_t address_double[3],
                                     const int64_t mesh[3]);
static int64_t get_grid_index_single_mesh(const int64_t address[3],
                                          const int64_t mesh[3]);
static void reduce_double_grid_address(int64_t address[3],
                                       const int64_t mesh[3]);
static int64_t mat_modulo_l(const int64_t a, const int64_t b);

int64_t rgd_get_double_grid_index(const int64_t address_double[3],
                                  const int64_t mesh[3]) {
    return get_double_grid_index(address_double, mesh);
}

void rgd_get_double_grid_address(int64_t address_double[3],
                                 const int64_t address[3],
                                 const int64_t mesh[3],
                                 const int64_t is_shift[3]) {
    int64_t i;

    for (i = 0; i < 3; i++) {
        address_double[i] = address[i] * 2 + (is_shift[i] != 0);
    }
    reduce_double_grid_address(address_double, mesh);
}

static int64_t get_double_grid_index(const int64_t address_double[3],
                                     const int64_t mesh[3]) {
    int64_t i;
    int64_t address[3];

    for (i = 0; i < 3; i++) {
        if (address_double[i] % 2 == 0) {
            address[i] = address_double[i] / 2;
        } else {
            address[i] = (address_double[i] - 1) / 2;
        }
        address[i] = mat_modulo_l(address[i], mesh[i]);
    }

    return get_grid_index_single_mesh(address, mesh);
}

static int64_t get_grid_index_single_mesh(const int64_t address[3],
                                          const int64_t mesh[3]) {
#ifndef GRID_ORDER_XYZ
    return (address[2] * mesh[0] * (int64_t)(mesh[1]) + address[1] * mesh[0] +
            address[0]);
#else
    return (address[0] * mesh[1] * (int64_t)(mesh[2]) + address[1] * mesh[2] +
            address[2]);
#endif
}

static void reduce_double_grid_address(int64_t address[3],
                                       const int64_t mesh[3]) {
    int64_t i;

    for (i = 0; i < 3; i++) {
#ifndef GRID_BOUNDARY_AS_NEGATIVE
        address[i] -= 2 * mesh[i] * (address[i] > mesh[i]);
#else
        address[i] -= 2 * mesh[i] * (address[i] > mesh[i] - 1);
#endif
    }
}

static int64_t mat_modulo_l(const int64_t a, const int64_t b) {
    int64_t c;
    c = a % b;
    if (c < 0) {
        c += b;
    }
    return c;
}