This class contains the properties of a three-dimensional lattice and the functions needed to interact with it. More...

#include <Lattice.h>

Classes
struct	Lattice_Params
	This struct contains all of the main input parameters needed by the Lattice class. More...

Public Member Functions
	Lattice ()
	Default constructor that creates an empty Lattice object. More...

void	init (const Lattice_Params &params)
	Initializes the Lattice object using the provided Parameters_Lattice input parameter struct. More...

void	calculateDestinationCoords (const Coords &coords_initial, const int i, const int j, const int k, Coords &coords_dest) const
	Calculates the destination coordinates when given the starting coordinates and the displacement vector (i,j,k). More...

int	calculateDX (const int x, const int i) const
	Calculates a coordinate adjustment factor if the x-direction periodic boundary is crossed. More...

int	calculateDX (const Coords &coords_initial, const Coords &coords_dest) const
	Calculates a coordinate adjustment factor if the x-direction periodic boundary is crossed. More...

int	calculateDY (const int y, const int j) const
	Calculates a coordinate adjustment factor if the y-direction periodic boundary is crossed. More...

int	calculateDY (const Coords &coords_initial, const Coords &coords_dest) const
	Calculates a coordinate adjustment factor if the y-direction periodic boundary is crossed. More...

int	calculateDZ (const int z, const int k) const
	Calculates a coordinate adjustment factor if the z-direction periodic boundary is crossed. More...

int	calculateDZ (const Coords &coords_initial, const Coords &coords_dest) const
	Calculates a coordinate adjustment factor if the z-direction periodic boundary is crossed. More...

int	calculateLatticeDistanceSquared (const Coords &coords_start, const Coords &coords_dest) const
	Calculates the shortest distance between a pair of coordinates in squared lattice units. More...

bool	checkMoveValidity (const Coords &coords_initial, const int i, const int j, const int k) const
	Checks to see if a generic move operation from the designated initial coordinates to a destination position specified by the displacement vector (i,j,k) is possible. More...

Lattice	extractSublattice (const int x, const int sublength, const int y, const int subwidth, const int z, const int subheight) const
	Extracts a sub-lattice from a larger lattice. More...

Coords	generateRandomCoords ()
	Generates the coordinates for a randomly selected site in the lattice. More...

int	generateRandomX ()
	Generates a random x coordinate that lies within the x-dimension size of the lattice. More...

int	generateRandomY ()
	Generates a random y coordinate that lies within the y-dimension size of the lattice. More...

int	generateRandomZ ()
	Generates a random z coordinate that lies within the z-dimension size of the lattice. More...

int	getHeight () const
	Gets the z-direction size of the lattice, the height. More...

int	getLength () const
	Gets the x-direction size of the lattice, the length. More...

long int	getNumSites () const
	Gets the number of sites contained in the lattice. More...

Coords	getSiteCoords (long int site_index) const
	Gets the coordinates of the specified site. More...

long int	getSiteIndex (const Coords &coords) const
	Gets the vector index for the site corresponding to the input coordinates. More...

long int	getSiteIndex (const int x, const int y, const int z) const
	Gets the vector index for the site corresponding to the input coordinates. More...

char	getSiteType (const long int site_index) const
	Gets the type of the site wtih the specified site index. More...

char	getSiteType (const Coords &coords) const
	Gets the type of the site located at the specified input coordinates. More...

char	getSiteType (const int x, const int y, const int z) const
	Gets the type of the site located at the specified input coordinates. More...

double	getUnitSize () const
	Gets the lattice unit size, which is used to convert lattice units into real space units. More...

double	getVolume () const
	Gets the volume of the lattice in cm^-3. More...

int	getWidth () const
	Gets the y-direction size of the lattice, the width. More...

bool	isXPeriodic () const
	Checks whether the x-direction periodic boundaries are enabled or not. More...

bool	isYPeriodic () const
	Checks whether the y-direction periodic boundaries are enabled or not. More...

bool	isZPeriodic () const
	Checks whether the z-direction periodic boundaries are enabled or not. More...

void	resize (const int length_new, const int width_new, const int height_new)
	Resizes the lattice and clears the sites. More...

void	setSiteType (const long int site_index, const char site_type)
	Sets the type of the site located at the specified input coordinates. More...

void	setSiteType (const int x, const int y, const int z, const char site_type)
	Sets the type of the site located at the specified input coordinates. More...

Detailed Description

This class contains the properties of a three-dimensional lattice and the functions needed to interact with it.

The class makes use of the Lattice_Params struct to load the neccessary input parameters and the Coords struct to record the Cartesian coordinates of each lattice site.

Copyright: MIT License. For more information, see the LICENSE file that accompanies this software package.

Author: Michael C. Heiber

Date: 2014-2019

Constructor & Destructor Documentation

◆ Lattice()

Ising_OPV::Lattice::Lattice ( )

Default constructor that creates an empty Lattice object.

Warning: An empty lattice object should not be used until initialized using the init function.

Member Function Documentation

◆ calculateDestinationCoords()

void Ising_OPV::Lattice::calculateDestinationCoords	(	const Coords &	coords_initial,
		const int	i,
		const int	j,
		const int	k,
		Coords &	coords_dest
	)		const

Calculates the destination coordinates when given the starting coordinates and the displacement vector (i,j,k).

When the starting coordinates are near one or more of the lattice boundaries and periodic boundary conditions are enabled, the function detemines the destination coordinates across the periodic boundary and assigns the calculated Coords struct to the input coords_dest argument.

Parameters

coords_initial	is the Coords struct tht designates the starting coordinates.
i	is the displacement in the x-direction.
j	is the displacement in the y-direction.
k	is the displacement in the z-direction.
coords_dest	is Coords struct that indicates the output destination coordinates.

◆ calculateDX() [1/2]

int Ising_OPV::Lattice::calculateDX	(	const int	x,
		const int	i
	)		const

Calculates a coordinate adjustment factor if the x-direction periodic boundary is crossed.

Parameters

x	is the starting x coordinate.
i	is the displacement in the x-direction.

Returns: Length (the x-direction size of the lattice) if the x periodic boundary is crossed in the negative direction.; -Length if the x periodic boundary is crossed in the positive direction.; 0 if the x periodic boundary is not enabled or if the x periodic boundary is not crossed.

◆ calculateDX() [2/2]

int Ising_OPV::Lattice::calculateDX	(	const Coords &	coords_initial,
		const Coords &	coords_dest
	)		const

Calculates a coordinate adjustment factor if the x-direction periodic boundary is crossed.

Parameters

coords_initial	is the Coords struct that represents the starting coordinates.
coords_dest	is the Coords struct that represents the destination coordinates.

Returns: Length (the x-direction size of the lattice) if the x periodic boundary is crossed in the negative direction.; -Length if the x periodic boundary is crossed in the positive direction.; 0 if the x periodic boundary is not enabled or if the x periodic boundary is not crossed.

◆ calculateDY() [1/2]

int Ising_OPV::Lattice::calculateDY	(	const int	y,
		const int	j
	)		const

Calculates a coordinate adjustment factor if the y-direction periodic boundary is crossed.

Parameters

y	is the starting y coordinate.
j	is the displacement in the y-direction.

Returns: Width (the y-direction size of the lattice) if the y periodic boundary is crossed in the negative direction.; -Width if the y periodic boundary is crossed in the positive direction.; 0 if the y periodic boundary is not enabled or if the y periodic boundary is not crossed.

◆ calculateDY() [2/2]

int Ising_OPV::Lattice::calculateDY	(	const Coords &	coords_initial,
		const Coords &	coords_dest
	)		const

Calculates a coordinate adjustment factor if the y-direction periodic boundary is crossed.

Parameters

coords_initial	is the Coords struct that represents the starting coordinates.
coords_dest	is the Coords struct that represents the destination coordinates.

Returns: Width (the y-direction size of the lattice) if the y periodic boundary is crossed in the negative direction.; -Width if the y periodic boundary is crossed in the positive direction.; 0 if the y periodic boundary is not enabled or if the y periodic boundary is not crossed.

◆ calculateDZ() [1/2]

int Ising_OPV::Lattice::calculateDZ	(	const int	z,
		const int	k
	)		const

Calculates a coordinate adjustment factor if the z-direction periodic boundary is crossed.

Parameters

z	is the starting z coordinate.
k	is the displacement in the z-direction.

Returns: Height (the z-direction size of the lattice) if the z periodic boundary is crossed in the negative direction.; -Height if the z periodic boundary is crossed in the positive direction.; 0 if the z periodic boundary is not enabled or if the z periodic boundary is not crossed.

◆ calculateDZ() [2/2]

int Ising_OPV::Lattice::calculateDZ	(	const Coords &	coords_initial,
		const Coords &	coords_dest
	)		const

Calculates a coordinate adjustment factor if the z-direction periodic boundary is crossed.

Parameters

coords_initial	is the Coords struct that represents the starting coordinates.
coords_dest	is the Coords struct that represents the destination coordinates.

Returns: Height (the z-direction size of the lattice) if the z periodic boundary is crossed in the negative direction.; -Height if the z periodic boundary is crossed in the positive direction.; 0 if the z periodic boundary is not enabled or if the z periodic boundary is not crossed.

◆ calculateLatticeDistanceSquared()

int Ising_OPV::Lattice::calculateLatticeDistanceSquared	(	const Coords &	coords_start,
		const Coords &	coords_dest
	)		const

Calculates the shortest distance between a pair of coordinates in squared lattice units.

Parameters

coords_start	is the Coords struct that represents the starting coordinates.
coords_dest	is the Coords struct that represents the destination coordinates.

Returns: The distance between the two sets of coordinates in squared lattice units.

◆ checkMoveValidity()

bool Ising_OPV::Lattice::checkMoveValidity	(	const Coords &	coords_initial,
		const int	i,
		const int	j,
		const int	k
	)		const

Checks to see if a generic move operation from the designated initial coordinates to a destination position specified by the displacement vector (i,j,k) is possible.

The main use of this function is used to check if a proposed move event crosses a non-periodic boundary.

Parameters

coords_initial	is the Coords struct that represents the starting coordinates.
i	is the displacement in the x-direction.
j	is the displacement in the y-direction.
k	is the displacement in the z-direction.

Returns: true if a move event is possible.; false if a move event is not possible.

◆ extractSublattice()

Lattice Ising_OPV::Lattice::extractSublattice	(	const int	x,
		const int	sublength,
		const int	y,
		const int	subwidth,
		const int	z,
		const int	subheight
	)		const

Extracts a sub-lattice from a larger lattice.

Parameters

x	is the starting x-coordinate of sub-lattice.
sublength	is the x-dimension of the sub-lattice.
y	is the starting y-coordinate of sub-lattice.
subwidth	is the y-dimension of the sub-lattice.
z	is the starting z-coordinate of sub-lattice.
subheight	is the z-dimension of the sub-lattice.

Returns: A new Lattice object that contains the data from the specified sub-lattice.

◆ generateRandomCoords()

Coords Ising_OPV::Lattice::generateRandomCoords ( )

Generates the coordinates for a randomly selected site in the lattice.

Returns: A Coords struct containing the coordinates of a randomly selected site from the lattice.

◆ generateRandomX()

int Ising_OPV::Lattice::generateRandomX ( )

Generates a random x coordinate that lies within the x-dimension size of the lattice.

Returns: A randomly selected x coordinate value from in the range from to 0 to Length-1.

◆ generateRandomY()

int Ising_OPV::Lattice::generateRandomY ( )

Generates a random y coordinate that lies within the y-dimension size of the lattice.

Returns: A randomly selected y coordinate value in the range from 0 to Width-1.

◆ generateRandomZ()

int Ising_OPV::Lattice::generateRandomZ ( )

Generates a random z coordinate that lies within the z-dimension size of the lattice.

Returns: A randomly selected z coordinate value in the range from 0 to Height-1.

◆ getHeight()

int Ising_OPV::Lattice::getHeight ( ) const

Gets the z-direction size of the lattice, the height.

Returns: The Height property of the lattice, which is the z-direction size.

◆ getLength()

int Ising_OPV::Lattice::getLength ( ) const

Gets the x-direction size of the lattice, the length.

Returns: The Length property of the lattice, which is the x-direction size.

◆ getNumSites()

long int Ising_OPV::Lattice::getNumSites ( ) const

Gets the number of sites contained in the lattice.

Returns: The number of sites in the lattice.

◆ getSiteCoords()

Coords Ising_OPV::Lattice::getSiteCoords ( long int site_index ) const

Gets the coordinates of the specified site.

Parameters

site_index is the vector index of the input site

Returns: a Coords object that contains the coordinates of the site specified by the site index.

◆ getSiteIndex() [1/2]

long int Ising_OPV::Lattice::getSiteIndex ( const Coords & coords ) const

Gets the vector index for the site corresponding to the input coordinates.

Parameters

coords is the Coords struct that represents the input coordinates.

Returns: The vector index for the sites vector that is associated with the site located at the input coordinates.

◆ getSiteIndex() [2/2]

long int Ising_OPV::Lattice::getSiteIndex	(	const int	x,
		const int	y,
		const int	z
	)		const

Gets the vector index for the site corresponding to the input coordinates.

Parameters

x	is the x coordinate.
y	is the y coordinate.
z	is the z coordinate.

Returns: The vector index for the sites vector that is associated with the site located at the input coordinates.

◆ getSiteType() [1/3]

char Ising_OPV::Lattice::getSiteType ( const long int site_index ) const

Gets the type of the site wtih the specified site index.

Parameters

site_index is the site index.

Returns: A char datatype indicator of the site type.

◆ getSiteType() [2/3]

char Ising_OPV::Lattice::getSiteType ( const Coords & coords ) const

Gets the type of the site located at the specified input coordinates.

Parameters

coords is the Coords struct that represents the input coordinates.

Returns: A char datatype indicator of the site type.

◆ getSiteType() [3/3]

char Ising_OPV::Lattice::getSiteType	(	const int	x,
		const int	y,
		const int	z
	)		const

Gets the type of the site located at the specified input coordinates.

Parameters

x	is the x coordinate.
y	is the y coordinate.
z	is the z coordinate.

Returns: A char datatype indicator of the site type.

◆ getUnitSize()

double Ising_OPV::Lattice::getUnitSize ( ) const

Gets the lattice unit size, which is used to convert lattice units into real space units.

Returns: The unit size property of the lattice.

◆ getVolume()

double Ising_OPV::Lattice::getVolume ( ) const

Gets the volume of the lattice in cm^-3.

◆ getWidth()

int Ising_OPV::Lattice::getWidth ( ) const

Gets the y-direction size of the lattice, the width.

Returns: The Width property of the lattice, which is the y-direction size.

◆ init()

void Ising_OPV::Lattice::init ( const Lattice_Params & params )

Initializes the Lattice object using the provided Parameters_Lattice input parameter struct.

Parameters

params is a Lattice_Params struct that contains all of the required parameters to initialize the Lattice object.

◆ isXPeriodic()

bool Ising_OPV::Lattice::isXPeriodic ( ) const

Checks whether the x-direction periodic boundaries are enabled or not.

Returns: true if periodic boundaries are enabled in the x-direction.; false if periodic boundaries are disabled in the x-direction.

◆ isYPeriodic()

bool Ising_OPV::Lattice::isYPeriodic ( ) const

Checks whether the y-direction periodic boundaries are enabled or not.

Returns: true if periodic boundaries are enabled in the y-direction.; false if periodic boundaries are disabled in the y-direction.

◆ isZPeriodic()

bool Ising_OPV::Lattice::isZPeriodic ( ) const

Checks whether the z-direction periodic boundaries are enabled or not.

Returns: true if periodic boundaries are enabled in the z-direction.; false if periodic boundaries are disabled in the z-direction.

◆ resize()

void Ising_OPV::Lattice::resize	(	const int	length_new,
		const int	width_new,
		const int	height_new
	)

Resizes the lattice and clears the sites.

Parameters

length_new	is the new x-dimension of the lattice.
width_new	is the new y-dimension of the lattice.
height_new	is the new z-dimension of the lattice.

◆ setSiteType() [1/2]

void Ising_OPV::Lattice::setSiteType	(	const long int	site_index,
		const char	site_type
	)

Sets the type of the site located at the specified input coordinates.

Parameters

site_index	is the site index.
site_type	is the char datatype designation for the site type.

◆ setSiteType() [2/2]

void Ising_OPV::Lattice::setSiteType	(	const int	x,
		const int	y,
		const int	z,
		const char	site_type
	)

Sets the type of the site located at the specified input coordinates.

Parameters

x	is the x coordinate.
y	is the y coordinate.
z	is the z coordinate.
site_type	is the char datatype designation for the site type.

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

Classes

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ Lattice()

Member Function Documentation

◆ calculateDestinationCoords()

◆ calculateDX() [1/2]

◆ calculateDX() [2/2]

◆ calculateDY() [1/2]

◆ calculateDY() [2/2]

◆ calculateDZ() [1/2]

◆ calculateDZ() [2/2]

◆ calculateLatticeDistanceSquared()

◆ checkMoveValidity()

◆ extractSublattice()

◆ generateRandomCoords()

◆ generateRandomX()

◆ generateRandomY()

◆ generateRandomZ()

◆ getHeight()

◆ getLength()

◆ getNumSites()

◆ getSiteCoords()

◆ getSiteIndex() [1/2]

◆ getSiteIndex() [2/2]

◆ getSiteType() [1/3]

◆ getSiteType() [2/3]

◆ getSiteType() [3/3]

◆ getUnitSize()

◆ getVolume()

◆ getWidth()

◆ init()

◆ isXPeriodic()

◆ isYPeriodic()

◆ isZPeriodic()

◆ resize()

◆ setSiteType() [1/2]

◆ setSiteType() [2/2]