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lammps/lib/voro++/src/v_compute.hh
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v_compute.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_compute.hh
* \brief Header file for the voro_compute template and related classes. */
#ifndef VOROPP_V_COMPUTE_HH
#define VOROPP_V_COMPUTE_HH
#include "config.hh"
#include "worklist.hh"
#include "cell.hh"
namespace voro {
/** \brief Structure for holding information about a particle.
*
* This small structure holds information about a single particle, and is used
* by several of the routines in the voro_compute template for passing
* information by reference between functions. */
struct particle_record {
/** The index of the block that the particle is within. */
int ijk;
/** The number of particle within its block. */
int l;
/** The x-index of the block. */
int di;
/** The y-index of the block. */
int dj;
/** The z-index of the block. */
int dk;
};
/** \brief Template for carrying out Voronoi cell computations. */
template <class c_class>
class voro_compute {
public:
/** A reference to the container class on which to carry out*/
c_class &con;
/** The size of an internal computational block in the x
* direction. */
const double boxx;
/** The size of an internal computational block in the y
* direction. */
const double boxy;
/** The size of an internal computational block in the z
* direction. */
const double boxz;
/** The inverse box length in the x direction, set to
* nx/(bx-ax). */
const double xsp;
/** The inverse box length in the y direction, set to
* ny/(by-ay). */
const double ysp;
/** The inverse box length in the z direction, set to
* nz/(bz-az). */
const double zsp;
/** The number of boxes in the x direction for the searching mask. */
const int hx;
/** The number of boxes in the y direction for the searching mask. */
const int hy;
/** The number of boxes in the z direction for the searching mask. */
const int hz;
/** A constant, set to the value of hx multiplied by hy, which
* is used in the routines which step through mask boxes in
* sequence. */
const int hxy;
/** A constant, set to the value of hx*hy*hz, which is used in
* the routines which step through mask boxes in sequence. */
const int hxyz;
/** The number of floating point entries to store for each
* particle. */
const int ps;
/** This array holds the numerical IDs of each particle in each
* computational box. */
int **id;
/** A two dimensional array holding particle positions. For the
* derived container_poly class, this also holds particle
* radii. */
double **p;
/** An array holding the number of particles within each
* computational box of the container. */
int *co;
voro_compute(c_class &con_,int hx_,int hy_,int hz_);
/** The class destructor frees the dynamically allocated memory
* for the mask and queue. */
~voro_compute() {
delete [] qu;
delete [] mask;
}
template<class v_cell>
bool compute_cell(v_cell &c,int ijk,int s,int ci,int cj,int ck);
void find_voronoi_cell(double x,double y,double z,int ci,int cj,int ck,int ijk,particle_record &w,double &mrs);
private:
/** A constant set to boxx*boxx+boxy*boxy+boxz*boxz, which is
* frequently used in the computation. */
const double bxsq;
/** This sets the current value being used to mark tested blocks
* in the mask. */
unsigned int mv;
/** The current size of the search list. */
int qu_size;
/** A pointer to the array of worklists. */
const unsigned int *wl;
/** An pointer to the array holding the minimum distances
* associated with the worklists. */
double *mrad;
/** This array is used during the cell computation to determine
* which blocks have been considered. */
unsigned int *mask;
/** An array is used to store the queue of blocks to test
* during the Voronoi cell computation. */
int *qu;
/** A pointer to the end of the queue array, used to determine
* when the queue is full. */
int *qu_l;
template<class v_cell>
bool corner_test(v_cell &c,double xl,double yl,double zl,double xh,double yh,double zh);
template<class v_cell>
inline bool edge_x_test(v_cell &c,double x0,double yl,double zl,double x1,double yh,double zh);
template<class v_cell>
inline bool edge_y_test(v_cell &c,double xl,double y0,double zl,double xh,double y1,double zh);
template<class v_cell>
inline bool edge_z_test(v_cell &c,double xl,double yl,double z0,double xh,double yh,double z1);
template<class v_cell>
inline bool face_x_test(v_cell &c,double xl,double y0,double z0,double y1,double z1);
template<class v_cell>
inline bool face_y_test(v_cell &c,double x0,double yl,double z0,double x1,double z1);
template<class v_cell>
inline bool face_z_test(v_cell &c,double x0,double y0,double zl,double x1,double y1);
bool compute_min_max_radius(int di,int dj,int dk,double fx,double fy,double fz,double gx,double gy,double gz,double& crs,double mrs);
bool compute_min_radius(int di,int dj,int dk,double fx,double fy,double fz,double mrs);
inline void add_to_mask(int ei,int ej,int ek,int *&qu_e);
inline void scan_bits_mask_add(unsigned int q,unsigned int *mijk,int ei,int ej,int ek,int *&qu_e);
inline void scan_all(int ijk,double x,double y,double z,int di,int dj,int dk,particle_record &w,double &mrs);
void add_list_memory(int*& qu_s,int*& qu_e);
/** Resets the mask in cases where the mask counter wraps
* around. */
inline void reset_mask() {
for(unsigned int *mp(mask);mp<mask+hxyz;mp++) *mp=0;
}
};
}
#endif
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