voro::unitcell Class Reference

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

#include <unitcell.hh>

Public Member Functions
	unitcell (double bx_, double bxy_, double by_, double bxz_, double byz_, double bz_)
bool	intersects_image (double dx, double dy, double dz, double &vol)
void	images (std::vector< int > &vi, std::vector< double > &vd)

Public Attributes
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

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

Constructor & Destructor Documentation

unitcell()

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.

Member Function Documentation

images()

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.

intersects_image()

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.

Member Data Documentation

bx

const double voro::unitcell::bx

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

bxy

const double voro::unitcell::bxy

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

bxz

const double voro::unitcell::bxz

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

by

const double voro::unitcell::by

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

byz

const double voro::unitcell::byz

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

bz

const double voro::unitcell::bz

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

max_uv_y

double voro::unitcell::max_uv_y

protected

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

max_uv_z

double voro::unitcell::max_uv_z

protected

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

unit_voro

voronoicell voro::unitcell::unit_voro

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

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

• Engine/Source/Runtime/Experimental/Voronoi/Private/voro++/src/unitcell.hh
• Engine/Source/Runtime/Experimental/Voronoi/Private/voro++/src/unitcell.cc