unitcell.hh

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// Voro++, a 3D cell-based Voronoi library
//
// Author   : Chris H. Rycroft (LBL / UC Berkeley)
// Email    : chr@alum.mit.edu
// Date     : August 30th 2011

/** \file unitcell.hh
 * \brief Header file for the unitcell class. */

#ifndef VOROPP_UNITCELL_HH
#define VOROPP_UNITCELL_HH

#include <vector>

#include "config.hh"
#include "cell.hh"

namespace voro {

/** \brief Class for computation of the unit Voronoi cell associated with
 * a 3D non-rectangular periodic domain. */
class unitcell {
        public:
                /** The x coordinate of the first vector defining the periodic
                 * domain. */
                const double bx;
                /** The x coordinate of the second vector defining the periodic
                 * domain. */
                const double bxy;
                /** The y coordinate of the second vector defining the periodic
                 * domain. */
                const double by;
                /** The x coordinate of the third vector defining the periodic
                 * domain. */
                const double bxz;
                /** The y coordinate of the third vector defining the periodic
                 * domain. */
                const double byz;
                /** The z coordinate of the third vector defining the periodic
                 * domain. */
                const double bz;
                /** The computed unit Voronoi cell corresponding the given
                 * 3D non-rectangular periodic domain geometry. */
                voronoicell unit_voro;
                unitcell(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_);
                /** Draws an outline of the domain in Gnuplot format.
                 * \param[in] filename the filename to write to. */
                inline void draw_domain_gnuplot(const char* filename) {
                        FILE *fp(safe_fopen(filename,"w"));
                        draw_domain_gnuplot(fp);
                        fclose(fp);
                }
                void draw_domain_gnuplot(FILE *fp=stdout);
                /** Draws an outline of the domain in Gnuplot format.
                 * \param[in] filename the filename to write to. */
                inline void draw_domain_pov(const char* filename) {
                        FILE *fp(safe_fopen(filename,"w"));
                        draw_domain_pov(fp);
                        fclose(fp);
                }
                void draw_domain_pov(FILE *fp=stdout);
                bool intersects_image(double dx,double dy,double dz,double &vol);
                void images(std::vector<int> &vi,std::vector<double> &vd);
        protected:
                /** The maximum y-coordinate that could possibly cut the
                 * computed unit Voronoi cell. */
                double max_uv_y;
                /** The maximum z-coordinate that could possibly cut the
                 * computed unit Voronoi cell. */
                double max_uv_z;
        private:
                inline void unit_voro_apply(int i,int j,int k);
                bool unit_voro_intersect(int l);
                inline bool unit_voro_test(int i,int j,int k);
};

}

#endif