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