Lattice Class Reference

Public Member Functions
	Lattice ()
	~Lattice ()
void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for Lattice and all its included objects. More...
void	init (LatticeSystem system, LatticeCentering centering, double a[3], double b[3], double c[3])
void	setDimsMin (long dimsMin[3])
void	setDimsMax (long dimsMax[3])
int	getPoint (double *r)
bool	checkValidity ()
void	setSystem (LatticeSystem system)
LatticeSystem	system ()
void	setCentering (LatticeCentering centering)
LatticeCentering	centering ()
int	numCenters ()
const char *	systemName ()
const char *	centeringName ()
const double *	a ()
const double *	b ()
const double *	c ()

Static Public Member Functions
static int	numCenters (LatticeCentering centering)
static LatticeCentering	centering (std::string name)
static LatticeSystem	system (std::string name)

Constructor & Destructor Documentation

Lattice()

Lattice::Lattice ( )

inline

Lattice constructor

~Lattice()

Lattice::~Lattice ( )

inline

Lattice destructor

Member Function Documentation

a()

const double* Lattice::a ( )

inline

Get pointer to lattice vector a

b()

const double* Lattice::b ( )

inline

Get pointer to lattice vector b

c()

const double* Lattice::c ( )

inline

Get pointer to lattice vector c

centering()

LatticeCentering Lattice::centering ( std::string  name )

static

Get the lattice centering to a given name

centeringName()

const char * Lattice::centeringName

(

)

Get the name of the lattice centering.

checkValidity()

bool Lattice::checkValidity

(

)

Check if lattice specifications represent a valid Bravais lattice

Returns

true if valid Bravais lattice, false otherwise

Todo:

have to implement checking of lattice vectors, as well.

getPoint()

int Lattice::getPoint

(

double *

r

)

Get a point in the grid. Returns successively all points in the specified lattice

Parameters

[out]

r

pointer where to store the 3 coordinates of the point's coordinates

Returns

0 if no point returned, 1 otherwise

init()

void Lattice::init	(	LatticeSystem	system,
		LatticeCentering	centering,
		double	a[3],
		double	b[3],
		double	c[3]
	)

Initialize lattice

Parameters

[in]	system	Lattice system
[in]	centering	Lattice centering
[in]	a	1st lattice vector
[in]	b	2nd lattice vector
[in]	c	3rd lattice vector

numCenters()

int Lattice::numCenters ( LatticeCentering  centering )

static

Get the number of centers for given centering type

readXML()

void Lattice::readXML

(

XMLfileUnits &

xmlconfig

)

Read in XML configuration for Lattice and all its included objects.

The following xml object structure is handled by this method:

<lattice system="..." centering="...">
  <vec id='a'> <x>DOUBLE</x> <y>DOUBLE</y> <z>DOUBLE</z> </vec>
  <vec id='b'> <x>DOUBLE</x> <y>DOUBLE</y> <z>DOUBLE</z> </vec>
  <vec id='c'> <x>DOUBLE</x> <y>DOUBLE</y> <z>DOUBLE</z> </vec>
</lattice>

where system can be one of the values "triclinic", "monoclinic", "orthorombic", "tetragonal", "rhomboedral", and "hexagonal", "cubic" and centering can be one of the values "primitive", "body", "face", "base A", "base B", and "base C".

setDimsMax()

void Lattice::setDimsMax

(

long

dimsMax[3]

)

Set upper corner of lattice given in multiples of the lattice vectors

Parameters

[in]

dimsMax

coordinate of upper corner

setDimsMin()

void Lattice::setDimsMin

(

long

dimsMin[3]

)

Set lower corner of lattice given in multiples of the lattice vectors and reset current position marker.

Parameters

[in]

dimsMin

coordinates of lower corner

system()

LatticeSystem Lattice::system ( std::string  name )

static

Get the lattice system to a given name

systemName()

const char * Lattice::systemName

(

)

Get the name of the lattice system.

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

• src/utils/generator/Lattice.h
• src/utils/generator/Lattice.cpp