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francois |
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// Voro++, a 3D cell-based Voronoi library |
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// |
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// Author : Chris H. Rycroft (LBL / UC Berkeley) |
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// Email : chr@alum.mit.edu |
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// Date : August 30th 2011 |
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/** \file unitcell.hh |
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* \brief Header file for the unitcell class. */ |
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#ifndef VOROPP_UNITCELL_HH |
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#define VOROPP_UNITCELL_HH |
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#include <vector> |
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#include "config.hh" |
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#include "cell.hh" |
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namespace voro { |
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/** \brief Class for computation of the unit Voronoi cell associated with |
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* a 3D non-rectangular periodic domain. */ |
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class unitcell { |
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public: |
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/** The x coordinate of the first vector defining the periodic |
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* domain. */ |
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const double bx; |
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/** The x coordinate of the second vector defining the periodic |
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* domain. */ |
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const double bxy; |
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/** The y coordinate of the second vector defining the periodic |
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* domain. */ |
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const double by; |
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/** The x coordinate of the third vector defining the periodic |
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* domain. */ |
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const double bxz; |
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/** The y coordinate of the third vector defining the periodic |
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* domain. */ |
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const double byz; |
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/** The z coordinate of the third vector defining the periodic |
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* domain. */ |
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const double bz; |
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/** The computed unit Voronoi cell corresponding the given |
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* 3D non-rectangular periodic domain geometry. */ |
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voronoicell unit_voro; |
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unitcell(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_); |
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/** Draws an outline of the domain in Gnuplot format. |
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* \param[in] filename the filename to write to. */ |
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inline void draw_domain_gnuplot(const char* filename) { |
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FILE *fp(safe_fopen(filename,"w")); |
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draw_domain_gnuplot(fp); |
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fclose(fp); |
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} |
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void draw_domain_gnuplot(FILE *fp=stdout); |
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/** Draws an outline of the domain in Gnuplot format. |
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* \param[in] filename the filename to write to. */ |
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inline void draw_domain_pov(const char* filename) { |
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FILE *fp(safe_fopen(filename,"w")); |
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draw_domain_pov(fp); |
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fclose(fp); |
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} |
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void draw_domain_pov(FILE *fp=stdout); |
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bool intersects_image(double dx,double dy,double dz,double &vol); |
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void images(std::vector<int> &vi,std::vector<double> &vd); |
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protected: |
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/** The maximum y-coordinate that could possibly cut the |
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* computed unit Voronoi cell. */ |
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double max_uv_y; |
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/** The maximum z-coordinate that could possibly cut the |
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* computed unit Voronoi cell. */ |
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double max_uv_z; |
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private: |
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inline void unit_voro_apply(int i,int j,int k); |
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bool unit_voro_intersect(int l); |
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inline bool unit_voro_test(int i,int j,int k); |
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}; |
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} |
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#endif |
