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lammps/lib/voronoi/src/v_base.hh
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v_base.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 v_base.hh
* \brief Header file for the base Voronoi container class. */
#ifndef VOROPP_V_BASE_HH
#define VOROPP_V_BASE_HH
#include "worklist.hh"
namespace voro {
/** \brief Class containing data structures common across all particle container classes.
*
* This class contains constants and data structures that are common across all
* particle container classes. It contains constants setting the size of the
* underlying subgrid of blocks that forms the basis of the Voronoi cell
* computations. It also constructs bound tables that are used in the Voronoi
* cell computation, and contains a number of routines that are common across
* all container classes. */
class voro_base {
public:
/** The number of blocks in the x direction. */
const int nx;
/** The number of blocks in the y direction. */
const int ny;
/** The number of blocks in the z direction. */
const int nz;
/** A constant, set to the value of nx multiplied by ny, which
* is used in the routines that step through blocks in
* sequence. */
const int nxy;
/** A constant, set to the value of nx*ny*nz, which is used in
* the routines that step through blocks in sequence. */
const int nxyz;
/** The size of a computational block in the x direction. */
const double boxx;
/** The size of a computational block in the y direction. */
const double boxy;
/** The size of a computational block in the z direction. */
const double boxz;
/** The inverse box length in the x direction. */
const double xsp;
/** The inverse box length in the y direction. */
const double ysp;
/** The inverse box length in the z direction. */
const double zsp;
/** An array to hold the minimum distances associated with the
* worklists. This array is initialized during container
* construction, by the initialize_radii() routine. */
double *mrad;
/** The pre-computed block worklists. */
static const unsigned int wl[wl_seq_length*wl_hgridcu];
bool contains_neighbor(const char* format);
voro_base(int nx_,int ny_,int nz_,double boxx_,double boxy_,double boxz_);
~voro_base() {delete [] mrad;}
protected:
/** A custom int function that returns consistent stepping
* for negative numbers, so that (-1.5, -0.5, 0.5, 1.5) maps
* to (-2,-1,0,1).
* \param[in] a the number to consider.
* \return The value of the custom int operation. */
inline int step_int(double a) {return a<0?int(a)-1:int(a);}
/** A custom modulo function that returns consistent stepping
* for negative numbers. For example, (-2,-1,0,1,2) step_mod 2
* is (0,1,0,1,0).
* \param[in] (a,b) the input integers.
* \return The value of a modulo b, consistent for negative
* numbers. */
inline int step_mod(int a,int b) {return a>=0?a%b:b-1-(b-1-a)%b;}
/** A custom integer division function that returns consistent
* stepping for negative numbers. For example, (-2,-1,0,1,2)
* step_div 2 is (-1,-1,0,0,1).
* \param[in] (a,b) the input integers.
* \return The value of a div b, consistent for negative
* numbers. */
inline int step_div(int a,int b) {return a>=0?a/b:-1+(a+1)/b;}
private:
void compute_minimum(double &minr,double &xlo,double &xhi,double &ylo,double &yhi,double &zlo,double &zhi,int ti,int tj,int tk);
};
}
#endif
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