trunk/src/unitcell.hh

   1 // Voro++, a 3D cell-based Voronoi library
   2 //
   3 // Author   : Chris H. Rycroft (LBL / UC Berkeley)
   4 // Email    : chr@alum.mit.edu
   5 // Date     : August 30th 2011
   6
   7 /** \file unitcell.hh
   8  * \brief Header file for the unitcell class. */
   9
  10 #ifndef VOROPP_UNITCELL_HH
  11 #define VOROPP_UNITCELL_HH
  12
  13 #include <vector>
  14
  15 #include "config.hh"
  16 #include "cell.hh"
  17
  18 namespace voro {
  19
  20 /** \brief Class for computation of the unit Voronoi cell associated with
  21  * a 3D non-rectangular periodic domain. */
  22 class unitcell {
  23         public:
  24                 /** The x coordinate of the first vector defining the periodic
  25                  * domain. */
  26                 const double bx;
  27                 /** The x coordinate of the second vector defining the periodic
  28                  * domain. */
  29                 const double bxy;
  30                 /** The y coordinate of the second vector defining the periodic
  31                  * domain. */
  32                 const double by;
  33                 /** The x coordinate of the third vector defining the periodic
  34                  * domain. */
  35                 const double bxz;
  36                 /** The y coordinate of the third vector defining the periodic
  37                  * domain. */
  38                 const double byz;
  39                 /** The z coordinate of the third vector defining the periodic
  40                  * domain. */
  41                 const double bz;
  42                 /** The computed unit Voronoi cell corresponding the given
  43                  * 3D non-rectangular periodic domain geometry. */
  44                 voronoicell unit_voro;
  45                 unitcell(double bx_,double bxy_,double by_,double bxz_,double byz_,double bz_);
  46                 /** Draws an outline of the domain in Gnuplot format.
  47                  * \param[in] filename the filename to write to. */
  48                 inline void draw_domain_gnuplot(const char* filename) {
  49                         FILE *fp(safe_fopen(filename,"w"));
  50                         draw_domain_gnuplot(fp);
  51                         fclose(fp);
  52                 }
  53                 void draw_domain_gnuplot(FILE *fp=stdout);
  54                 /** Draws an outline of the domain in Gnuplot format.
  55                  * \param[in] filename the filename to write to. */
  56                 inline void draw_domain_pov(const char* filename) {
  57                         FILE *fp(safe_fopen(filename,"w"));
  58                         draw_domain_pov(fp);
  59                         fclose(fp);
  60                 }
  61                 void draw_domain_pov(FILE *fp=stdout);
  62                 bool intersects_image(double dx,double dy,double dz,double &vol);
  63                 void images(std::vector<int> &vi,std::vector<double> &vd);
  64         protected:
  65                 /** The maximum y-coordinate that could possibly cut the
  66                  * computed unit Voronoi cell. */
  67                 double max_uv_y;
  68                 /** The maximum z-coordinate that could possibly cut the
  69                  * computed unit Voronoi cell. */
  70                 double max_uv_z;
  71         private:
  72                 inline void unit_voro_apply(int i,int j,int k);
  73                 bool unit_voro_intersect(int l);
  74                 inline bool unit_voro_test(int i,int j,int k);
  75 };
  76
  77 }
  78
  79 #endif