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lammps/lib/voronoi/src/unitcell.hh
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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
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