lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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/*Copyright (c) 2016 PM Larsen

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/

#include "ptm_initialize_data.h"
#include "ptm_canonical_coloured.h"
#include "ptm_convex_hull_incremental.h"
#include "ptm_graph_tools.h"
#include "ptm_neighbour_ordering.h"
#include <cassert>


static void make_facets_clockwise(int num_facets, int8_t (*facets)[3], const double (*points)[3])
{
        double plane_normal[3];
        double origin[3] = {0, 0, 0};

        for (int i = 0;i<num_facets;i++)
                ptm::add_facet(points, facets[i][0], facets[i][1], facets[i][2], facets[i], plane_normal, origin);
}

static int initialize_graphs(const ptm::refdata_t* s, int8_t* colours)
{
        for (int i = 0;i<s->num_graphs;i++)
        {
                int8_t code[2 * PTM_MAX_EDGES];
                int8_t degree[PTM_MAX_NBRS];
                int _max_degree = ptm::graph_degree(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree);
                assert(_max_degree <= s->max_degree);

                make_facets_clockwise(s->num_facets, s->graphs[i].facets, &s->points[1]);
                int ret = ptm::canonical_form_coloured(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree, colours, s->graphs[i].canonical_labelling, (int8_t*)&code[0], &s->graphs[i].hash);
                if (ret != 0)
                        return ret;
        }

        return PTM_NO_ERROR;
}

bool ptm_initialized = false;
int ptm_initialize_global()
{
        if (ptm_initialized)
                return PTM_NO_ERROR;

        int8_t colours[PTM_MAX_POINTS] = {0};
        int8_t dcolours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0};

        int ret = initialize_graphs(&ptm::structure_sc, colours);
        ret |= initialize_graphs(&ptm::structure_fcc, colours);
        ret |= initialize_graphs(&ptm::structure_hcp, colours);
        ret |= initialize_graphs(&ptm::structure_ico, colours);
        ret |= initialize_graphs(&ptm::structure_bcc, colours);
        ret |= initialize_graphs(&ptm::structure_dcub, dcolours);
        ret |= initialize_graphs(&ptm::structure_dhex, dcolours);

        if (ret == PTM_NO_ERROR)
                ptm_initialized = true;

        return ret;
}

ptm_local_handle_t ptm_initialize_local()
{
        assert(ptm_initialized);
        return (ptm_local_handle_t)ptm::voronoi_initialize_local();
}

void ptm_uninitialize_local(ptm_local_handle_t ptr)
{
        ptm::voronoi_uninitialize_local(ptr);
}