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 v_base.hh 8 * \brief Header file for the base Voronoi container class. */ 9 10 #ifndef VOROPP_V_BASE_HH 11 #define VOROPP_V_BASE_HH 12 13 #include "worklist.hh" 14 15 namespace voro { 16 17 /** \brief Class containing data structures common across all particle container classes. 18 * 19 * This class contains constants and data structures that are common across all 20 * particle container classes. It contains constants setting the size of the 21 * underlying subgrid of blocks that forms the basis of the Voronoi cell 22 * computations. It also constructs bound tables that are used in the Voronoi 23 * cell computation, and contains a number of routines that are common across 24 * all container classes. */ 25 class voro_base { 26 public: 27 /** The number of blocks in the x direction. */ 28 const int nx; 29 /** The number of blocks in the y direction. */ 30 const int ny; 31 /** The number of blocks in the z direction. */ 32 const int nz; 33 /** A constant, set to the value of nx multiplied by ny, which 34 * is used in the routines that step through blocks in 35 * sequence. */ 36 const int nxy; 37 /** A constant, set to the value of nx*ny*nz, which is used in 38 * the routines that step through blocks in sequence. */ 39 const int nxyz; 40 /** The size of a computational block in the x direction. */ 41 const double boxx; 42 /** The size of a computational block in the y direction. */ 43 const double boxy; 44 /** The size of a computational block in the z direction. */ 45 const double boxz; 46 /** The inverse box length in the x direction. */ 47 const double xsp; 48 /** The inverse box length in the y direction. */ 49 const double ysp; 50 /** The inverse box length in the z direction. */ 51 const double zsp; 52 /** An array to hold the minimum distances associated with the 53 * worklists. This array is initialized during container 54 * construction, by the initialize_radii() routine. */ 55 double *mrad; 56 /** The pre-computed block worklists. */ 57 static const unsigned int wl[wl_seq_length*wl_hgridcu]; 58 bool contains_neighbor(const char* format); 59 voro_base(int nx_,int ny_,int nz_,double boxx_,double boxy_,double boxz_); ~voro_base()60 ~voro_base() {delete [] mrad;} 61 protected: 62 /** A custom int function that returns consistent stepping 63 * for negative numbers, so that (-1.5, -0.5, 0.5, 1.5) maps 64 * to (-2,-1,0,1). 65 * \param[in] a the number to consider. 66 * \return The value of the custom int operation. */ step_int(double a)67 inline int step_int(double a) {return a<0?int(a)-1:int(a);} 68 /** A custom modulo function that returns consistent stepping 69 * for negative numbers. For example, (-2,-1,0,1,2) step_mod 2 70 * is (0,1,0,1,0). 71 * \param[in] (a,b) the input integers. 72 * \return The value of a modulo b, consistent for negative 73 * numbers. */ step_mod(int a,int b)74 inline int step_mod(int a,int b) {return a>=0?a%b:b-1-(b-1-a)%b;} 75 /** A custom integer division function that returns consistent 76 * stepping for negative numbers. For example, (-2,-1,0,1,2) 77 * step_div 2 is (-1,-1,0,0,1). 78 * \param[in] (a,b) the input integers. 79 * \return The value of a div b, consistent for negative 80 * numbers. */ step_div(int a,int b)81 inline int step_div(int a,int b) {return a>=0?a/b:-1+(a+1)/b;} 82 private: 83 void compute_minimum(double &minr,double &xlo,double &xhi,double &ylo,double &yhi,double &zlo,double &zhi,int ti,int tj,int tk); 84 }; 85 86 } 87 88 #endif 89