#include <Enumerator.hh>

Detailed Description

template<typename UnitType>
class CASM::SupercellEnumerator< UnitType >

A fake container of supercell matrices.

Provides iterators over symmetrically unique supercells of some object of UnitType. Could be Lattice, eventually BasicStructure or Structure

Definition at line 407 of file Enumerator.hh.

Public Types
typedef long int	size_type

typedef SupercellIterator < UnitType >	const_iterator

Public Member Functions
	SupercellEnumerator (UnitType unit, const ScelEnumProps &enum_props, double tol)
	Construct a SupercellEnumerator. More...

	SupercellEnumerator (UnitType unit, const SymGroup &point_grp, const ScelEnumProps &enum_props)
	Construct a SupercellEnumerator using custom point group operations. More...

const UnitType &	unit () const
	Access the unit the is being made into supercells. More...

const Lattice &	lattice () const
	Access the unit lattice. More...

const SymGroup &	point_group () const
	Access the unit point group. More...

void	begin_volume (size_type _begin_volume)
	Set the beginning volume. More...

size_type	begin_volume () const
	Get the beginning volume. More...

void	end_volume (size_type _end_volume)
	Set the end volume. More...

size_type	end_volume () const
	Get the end volume. More...

const Eigen::Matrix3i &	gen_mat () const
	Get the transformation matrix that's being applied to the unit vectors. More...

int	dimension () const
	Get the dimensions of the enumerator (1D, 2D or 3D) More...

const_iterator	begin () const
	A const iterator to the beginning volume, specify here how the iterator should jump through the enumeration. More...

const_iterator	end () const
	A const iterator to the past-the-last volume. More...

const_iterator	cbegin () const
	A const iterator to the beginning volume. More...

const_iterator	cend () const
	A const iterator to the past-the-last volume. More...

const_iterator	citerator (size_type volume) const
	A const iterator to a specified volume. More...

template<>
	SupercellEnumerator (Lattice unit, const ScelEnumProps &enum_props, double tol)

template<>
	SupercellEnumerator (Lattice unit, const SymGroup &point_grp, const ScelEnumProps &enum_props)

template<>
	SupercellEnumerator (Lattice unit, const ScelEnumProps &enum_props, double tol)

template<>
	SupercellEnumerator (Lattice unit, const SymGroup &point_grp, const ScelEnumProps &enum_props)

Private Attributes
const UnitType	m_unit
	The unit cell of the supercells. More...

Lattice	m_lat
	The lattice of the unit cell. More...

SymGroup	m_point_group
	The point group of the unit cell. More...

const int	m_begin_volume
	The first volume supercells to be iterated over (what cbegin uses) More...

const int	m_end_volume
	The past-the-last volume supercells to be iterated over (what cend uses) More...

const Eigen::Matrix3i	m_gen_mat
	This matrix (G) specifies new lattice vectors to enumerate over column-wise, such that the resulting transformation matrix is G*B, where B is the block matrix constructed out of the HermiteCounter matrix H. More...

const int	m_dims
	The number of lattice directions the enumeration is being done in. More...

Member Typedef Documentation

template<typename UnitType>

typedef SupercellIterator<UnitType> CASM::SupercellEnumerator< UnitType >::const_iterator

Definition at line 350 of file SupercellEnumerator.hh.

template<typename UnitType>

typedef long int CASM::SupercellEnumerator< UnitType >::size_type

Definition at line 348 of file SupercellEnumerator.hh.

Constructor & Destructor Documentation

template<typename UnitType>

CASM::SupercellEnumerator< UnitType >::SupercellEnumerator	(	UnitType	unit,
		const ScelEnumProps &	enum_props,
		double	tol
	)

Construct a SupercellEnumerator.

Returns: a SupercellEnumerator

Parameters

unit	The thing that is tiled to form supercells. For now Lattice.
enum_props	Data structure specifying how to enumerate supercells
tol	Tolerance for generating the point group

template<typename UnitType>

CASM::SupercellEnumerator< UnitType >::SupercellEnumerator	(	UnitType	unit,
		const SymGroup &	point_grp,
		const ScelEnumProps &	enum_props
	)

Construct a SupercellEnumerator using custom point group operations.

Returns: a SupercellEnumerator

Parameters

unit	The thing that is tiled to form supercells. For now Lattice.
point_grp	Point group operations to use for checking supercell uniqueness.
enum_props	Data structure specifying how to enumerate supercells

template<>

CASM::SupercellEnumerator< Lattice >::SupercellEnumerator	(	Lattice	unit,
		const ScelEnumProps &	enum_props,
		double	tol
	)

template<>

CASM::SupercellEnumerator< Lattice >::SupercellEnumerator	(	Lattice	unit,
		const SymGroup &	point_grp,
		const ScelEnumProps &	enum_props
	)

template<>

CASM::SupercellEnumerator< Lattice >::SupercellEnumerator	(	Lattice	unit,
		const ScelEnumProps &	enum_props,
		double	tol
	)

Definition at line 544 of file SupercellEnumerator.cc.

template<>

CASM::SupercellEnumerator< Lattice >::SupercellEnumerator	(	Lattice	unit,
		const SymGroup &	point_grp,
		const ScelEnumProps &	enum_props
	)

Definition at line 563 of file SupercellEnumerator.cc.

Member Function Documentation

template<typename UnitType>

void CASM::SupercellEnumerator< UnitType >::begin_volume ( size_type _begin_volume )

Set the beginning volume.

template<typename UnitType>

void CASM::SupercellEnumerator< UnitType >::end_volume ( size_type _end_volume )

Set the end volume.

Member Data Documentation

template<typename UnitType>

const int CASM::SupercellEnumerator< UnitType >::m_begin_volume

private

The first volume supercells to be iterated over (what cbegin uses)

Definition at line 431 of file SupercellEnumerator.hh.

template<typename UnitType>

const int CASM::SupercellEnumerator< UnitType >::m_dims

private

The number of lattice directions the enumeration is being done in.

Definition at line 441 of file SupercellEnumerator.hh.

template<typename UnitType>

const int CASM::SupercellEnumerator< UnitType >::m_end_volume

private

The past-the-last volume supercells to be iterated over (what cend uses)

Definition at line 434 of file SupercellEnumerator.hh.

template<typename UnitType>

const Eigen::Matrix3i CASM::SupercellEnumerator< UnitType >::m_gen_mat

private

This matrix (G) specifies new lattice vectors to enumerate over column-wise, such that the resulting transformation matrix is G*B, where B is the block matrix constructed out of the HermiteCounter matrix H.

Definition at line 438 of file SupercellEnumerator.hh.

template<typename UnitType>

Lattice CASM::SupercellEnumerator< UnitType >::m_lat

private

The lattice of the unit cell.

Definition at line 425 of file SupercellEnumerator.hh.

template<typename UnitType>

SymGroup CASM::SupercellEnumerator< UnitType >::m_point_group

private

The point group of the unit cell.

Definition at line 428 of file SupercellEnumerator.hh.

template<typename UnitType>

const UnitType CASM::SupercellEnumerator< UnitType >::m_unit

private

The unit cell of the supercells.

Definition at line 422 of file SupercellEnumerator.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/container/Enumerator.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/crystallography/SupercellEnumerator.hh

Detailed Description

template<typename UnitType> class CASM::SupercellEnumerator< UnitType >

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation

template<typename UnitType>
class CASM::SupercellEnumerator< UnitType >