Class for computation of the unit Voronoi cell associated with a 3D non-rectangular periodic domain.

#include <unitcell.hh>

Inheritance diagram for voro::unitcell:

Public Member Functions
	unitcell (double bx_, double bxy_, double by_, double bxz_, double byz_, double bz_)

void	draw_domain_gnuplot (const char *filename)

void	draw_domain_gnuplot (FILE *fp=stdout)

void	draw_domain_pov (const char *filename)

void	draw_domain_pov (FILE *fp=stdout)

bool	intersects_image (double dx, double dy, double dz, double &vol)

void	images (std::vector< int > &vi, std::vector< double > &vd)

Data Fields
const double	bx

const double	bxy

const double	by

const double	bxz

const double	byz

const double	bz

voronoicell	unit_voro

Protected Attributes
double	max_uv_y

double	max_uv_z

Detailed Description

Definition at line 22 of file unitcell.hh.

Constructor & Destructor Documentation

voro::unitcell::unitcell	(	double	bx_,
		double	bxy_,
		double	by_,
		double	bxz_,
		double	byz_,
		double	bz_
	)

Initializes the unit cell class for a particular non-orthogonal periodic geometry, corresponding to a parallelepiped with sides given by three vectors. The class constructs the unit Voronoi cell corresponding to this geometry.

Parameters

[in]	(bx_)	The x coordinate of the first unit vector.
[in]	(bxy_,by_)	The x and y coordinates of the second unit vector.
[in]	(bxz_,byz_,bz_)	The x, y, and z coordinates of the third unit vector.

Definition at line 26 of file unitcell.cc.

Member Function Documentation

void voro::unitcell::draw_domain_gnuplot ( const char * filename )

inline

Draws an outline of the domain in Gnuplot format.

Parameters

[in] filename the filename to write to.

Definition at line 48 of file unitcell.hh.

void voro::unitcell::draw_domain_gnuplot ( FILE * fp = stdout )

Draws the periodic domain in gnuplot format.

Parameters

[in] fp the file handle to write to.

Definition at line 203 of file unitcell.cc.

void voro::unitcell::draw_domain_pov ( const char * filename )

inline

Draws an outline of the domain in Gnuplot format.

Parameters

[in] filename the filename to write to.

Definition at line 56 of file unitcell.hh.

void voro::unitcell::draw_domain_pov ( FILE * fp = stdout )

Draws the periodic domain in POV-Ray format.

Parameters

[in] fp the file handle to write to.

Definition at line 212 of file unitcell.cc.

void voro::unitcell::images	(	std::vector< int > &	vi,
		std::vector< double > &	vd
	)

Computes a list of periodic domain images that intersect the unit Voronoi cell.

Parameters

[out]	vi	a vector containing triplets (i,j,k) corresponding to domain images that intersect the unit Voronoi cell, when it is centered in the middle of the primary domain.
[out]	vd	a vector containing the fraction of the Voronoi cell volume within each corresponding image listed in vi.

Definition at line 122 of file unitcell.cc.

bool voro::unitcell::intersects_image	(	double	dx,
		double	dy,
		double	dz,
		double &	vol
	)

Calculates whether the unit Voronoi cell intersects a given periodic image of the domain.

Parameters

[in]	(dx,dy,dz)	the displacement of the periodic image.
[out]	vol	the proportion of the unit cell volume within this image, only computed in the case that the two intersect.

Returns: True if they intersect, false otherwise.

Definition at line 101 of file unitcell.cc.

Field Documentation

const double voro::unitcell::bx

The x coordinate of the first vector defining the periodic domain.

Definition at line 26 of file unitcell.hh.

const double voro::unitcell::bxy

The x coordinate of the second vector defining the periodic domain.

Definition at line 29 of file unitcell.hh.

const double voro::unitcell::bxz

The x coordinate of the third vector defining the periodic domain.

Definition at line 35 of file unitcell.hh.

const double voro::unitcell::by

The y coordinate of the second vector defining the periodic domain.

Definition at line 32 of file unitcell.hh.

const double voro::unitcell::byz

The y coordinate of the third vector defining the periodic domain.

Definition at line 38 of file unitcell.hh.

const double voro::unitcell::bz

The z coordinate of the third vector defining the periodic domain.

Definition at line 41 of file unitcell.hh.

double voro::unitcell::max_uv_y

protected

The maximum y-coordinate that could possibly cut the computed unit Voronoi cell.

Definition at line 67 of file unitcell.hh.

double voro::unitcell::max_uv_z

protected

The maximum z-coordinate that could possibly cut the computed unit Voronoi cell.

Definition at line 70 of file unitcell.hh.

voronoicell voro::unitcell::unit_voro

The computed unit Voronoi cell corresponding the given 3D non-rectangular periodic domain geometry.

Definition at line 44 of file unitcell.hh.

The documentation for this class was generated from the following files:

Public Member Functions

Data Fields

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Field Documentation