Detailed Description

Enumerates Lattice.

Classes
class	CASM::LatticeEnumEquivalents
	Enumerate equivalent Lattics, given a SymGroup. More...

class	CASM::xtal::ScelEnumProps
	Data structure for holding supercell enumeration properties. More...

class	CASM::xtal::SuperlatticeIterator
	Iterators used with SuperlatticeEnumerator. More...

class	CASM::xtal::SuperlatticeEnumerator
	A fake container of supercell matrices. More...

Typedefs
typedef long	CASM::xtal::ScelEnumProps::size_type

typedef int	CASM::xtal::SuperlatticeIterator::difference_type

typedef Lattice	CASM::xtal::SuperlatticeIterator::value_type

typedef const Lattice &	CASM::xtal::SuperlatticeIterator::reference

typedef const Lattice *	CASM::xtal::SuperlatticeIterator::pointer

typedef long int	CASM::xtal::SuperlatticeEnumerator::size_type

typedef SuperlatticeIterator	CASM::xtal::SuperlatticeEnumerator::const_iterator

Functions
	CASM::xtal::ScelEnumProps::ScelEnumProps (size_type begin_volume, size_type end_volume, std::string dirs="abc", Eigen::Matrix3i generating_matrix=Eigen::Matrix3i::Identity())
	Constructor. More...

size_type	CASM::xtal::ScelEnumProps::begin_volume () const

size_type	CASM::xtal::ScelEnumProps::end_volume () const

int	CASM::xtal::ScelEnumProps::dims () const

std::string	CASM::xtal::ScelEnumProps::dirs () const

Eigen::Matrix3i	CASM::xtal::ScelEnumProps::generating_matrix () const

	CASM::xtal::SuperlatticeIterator::SuperlatticeIterator ()

	CASM::xtal::SuperlatticeIterator::SuperlatticeIterator (const SuperlatticeEnumerator &enumerator, int volume, int dims)

SuperlatticeIterator &	CASM::xtal::SuperlatticeIterator::operator= (const SuperlatticeIterator &B)

bool	CASM::xtal::SuperlatticeIterator::operator== (const SuperlatticeIterator &B) const
	Iterator comparison. More...

bool	CASM::xtal::SuperlatticeIterator::operator!= (const SuperlatticeIterator &B) const
	Iterator comparison. More...

reference	CASM::xtal::SuperlatticeIterator::operator* () const
	Access the supercell. More...

pointer	CASM::xtal::SuperlatticeIterator::operator-> () const
	Access the supercell. More...

Eigen::Matrix3i	CASM::xtal::SuperlatticeIterator::matrix () const
	constructed supercell matrix More...

HermiteCounter::value_type	CASM::xtal::SuperlatticeIterator::volume () const
	current volume More...

const SuperlatticeEnumerator &	CASM::xtal::SuperlatticeIterator::enumerator () const
	const reference to the SuperlatticeEnumerator this is iterating with More...

SuperlatticeIterator &	CASM::xtal::SuperlatticeIterator::operator++ ()
	Prefix increment operator. Increment to next unique supercell. More...

void	CASM::xtal::SuperlatticeIterator::_increment ()
	Postfix increment operator. Increment to next unique supercell. More...

void	CASM::xtal::SuperlatticeIterator::_try_increment ()
	Check if the current supercell matrix hermite normal form is in a canonical form. More...

void	CASM::xtal::SuperlatticeIterator::_update_super ()
	Update m_super when required. More...

	CASM::xtal::SuperlatticeEnumerator::SuperlatticeEnumerator (const Lattice &unit, const SymOpVector &point_grp, const ScelEnumProps &enum_props)
	Construct a SuperlatticeEnumerator using custom point group operations. More...

template<typename ExternSymGroupTypeIt >
	CASM::xtal::SuperlatticeEnumerator::SuperlatticeEnumerator (ExternSymGroupTypeIt begin, ExternSymGroupTypeIt end, const Lattice &unit, const ScelEnumProps &enum_props)

const Lattice &	CASM::xtal::SuperlatticeEnumerator::unit () const
	Access the unit the is being made into superlattices. More...

const SymOpVector &	CASM::xtal::SuperlatticeEnumerator::point_group () const
	Access the unit point group. More...

void	CASM::xtal::SuperlatticeEnumerator::begin_volume (size_type _begin_volume)
	Set the beginning volume. More...

size_type	CASM::xtal::SuperlatticeEnumerator::begin_volume () const
	Get the beginning volume. More...

void	CASM::xtal::SuperlatticeEnumerator::end_volume (size_type _end_volume)
	Set the end volume. More...

size_type	CASM::xtal::SuperlatticeEnumerator::end_volume () const
	Get the end volume. More...

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

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

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

const_iterator	CASM::xtal::SuperlatticeEnumerator::end () const
	A const iterator to the past-the-last volume. More...

const_iterator	CASM::xtal::SuperlatticeEnumerator::cbegin () const
	A const iterator to the beginning volume. More...

const_iterator	CASM::xtal::SuperlatticeEnumerator::cend () const
	A const iterator to the past-the-last volume. More...

const_iterator	CASM::xtal::SuperlatticeEnumerator::citerator (size_type volume) const
	A const iterator to a specified volume. More...

Eigen::Matrix3i	CASM::xtal::enforce_min_volume (const Lattice &unit, const Eigen::Matrix3i &T, const SymOpVector &point_grp, Index volume, bool fix_shape=false)
	Return a transformation matrix that ensures a supercell of at least some volume. More...

template<typename ExternSymGroupTypeIt >
Eigen::Matrix3i	CASM::xtal::enforce_min_volume (ExternSymGroupTypeIt begin, ExternSymGroupTypeIt end, const Lattice &unit, const Eigen::Matrix3i &T, Index volume, bool fix_shape=false)

Eigen::Matrix3i	CASM::xtal::canonical_hnf (const Eigen::Matrix3i &T, const SymOpVector &effective_pg, const Lattice &ref_lattice)
	Return canonical hermite normal form of the supercell matrix. More...

template<typename ExternSymGroupTypeIt >
Eigen::Matrix3i	CASM::xtal::canonical_hnf (ExternSymGroupTypeIt begin, ExternSymGroupTypeIt end, const Eigen::Matrix3i &T, const Lattice &ref_lattice)

Eigen::Matrix3i	canonical_hnf (const Eigen::Matrix3i &T, const SymOpVector &effective_pg, const Lattice &ref_lattice)
	Return canonical hermite normal form of the supercell matrix. More...

Variables
EIGEN_MAKE_ALIGNED_OPERATOR_NEW typedef std::forward_iterator_tag	CASM::xtal::SuperlatticeIterator::iterator_category
	fixes alignment of m_deformation More...

size_type	CASM::xtal::ScelEnumProps::m_begin_volume

size_type	CASM::xtal::ScelEnumProps::m_end_volume

int	CASM::xtal::ScelEnumProps::m_dims

std::string	CASM::xtal::ScelEnumProps::m_dirs

Eigen::Matrix3i	CASM::xtal::ScelEnumProps::m_gen_mat

bool	CASM::xtal::SuperlatticeIterator::m_super_updated
	Indicates if m_super reflects the current m_current supercell matrix. More...

const SuperlatticeEnumerator *	CASM::xtal::SuperlatticeIterator::m_enum
	Pointer to SuperlatticeEnumerator which holds the unit cell and point group. More...

notstd::cloneable_ptr< HermiteCounter >	CASM::xtal::SuperlatticeIterator::m_current
	Current supercell matrix in HermitCounter form. More...

Lattice	CASM::xtal::SuperlatticeIterator::m_super
	A supercell, stored here so that iterator dereferencing will be OK. Only used when requested. More...

std::vector< Eigen::Matrix3i >	CASM::xtal::SuperlatticeIterator::m_canon_hist
	Keep track of the HNF matrices for the current determinant value. More...

const Lattice	CASM::xtal::SuperlatticeEnumerator::m_unit
	The unit cell of the supercells. More...

SymOpVector	CASM::xtal::SuperlatticeEnumerator::m_point_group
	The lattice of the unit cell. More...

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

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

const Eigen::Matrix3i	CASM::xtal::SuperlatticeEnumerator::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	CASM::xtal::SuperlatticeEnumerator::m_dims
	The number of lattice directions the enumeration is being done in. More...

Typedef Documentation

◆ const_iterator

typedef SuperlatticeIterator CASM::xtal::SuperlatticeEnumerator::const_iterator

Definition at line 208 of file SuperlatticeEnumerator.hh.

◆ difference_type

typedef int CASM::xtal::SuperlatticeIterator::difference_type

Definition at line 122 of file SuperlatticeEnumerator.hh.

◆ pointer

typedef const Lattice* CASM::xtal::SuperlatticeIterator::pointer

Definition at line 125 of file SuperlatticeEnumerator.hh.

◆ reference

typedef const Lattice& CASM::xtal::SuperlatticeIterator::reference

Definition at line 124 of file SuperlatticeEnumerator.hh.

◆ size_type [1/2]

typedef long CASM::xtal::ScelEnumProps::size_type

Definition at line 31 of file SuperlatticeEnumerator.hh.

◆ size_type [2/2]

typedef long int CASM::xtal::SuperlatticeEnumerator::size_type

Definition at line 206 of file SuperlatticeEnumerator.hh.

◆ value_type

typedef Lattice CASM::xtal::SuperlatticeIterator::value_type

Definition at line 123 of file SuperlatticeEnumerator.hh.

Function Documentation

◆ _increment()

void CASM::xtal::SuperlatticeIterator::_increment ( )

private

Postfix increment operator. Increment to next unique supercell.

Uses _try_increment until the next unique supercell is found.

Definition at line 83 of file SuperlatticeEnumerator.cc.

◆ _try_increment()

void CASM::xtal::SuperlatticeIterator::_try_increment ( )

private

Check if the current supercell matrix hermite normal form is in a canonical form.

Increment the supercell matrix by one (maintaining hermite normal form)

◆ _update_super()

void CASM::xtal::SuperlatticeIterator::_update_super ( )

private

Update m_super when required.

◆ begin()

SuperlatticeEnumerator::const_iterator CASM::xtal::SuperlatticeEnumerator::begin ( ) const

A const iterator to the beginning volume, specify here how the iterator should jump through the enumeration.

Definition at line 149 of file SuperlatticeEnumerator.cc.

◆ begin_volume() [1/3]

size_type CASM::xtal::ScelEnumProps::begin_volume ( ) const

inline

Definition at line 89 of file SuperlatticeEnumerator.hh.

◆ begin_volume() [2/3]

SuperlatticeEnumerator::size_type CASM::xtal::SuperlatticeEnumerator::begin_volume ( ) const

Get the beginning volume.

Definition at line 140 of file SuperlatticeEnumerator.cc.

◆ begin_volume() [3/3]

void CASM::xtal::SuperlatticeEnumerator::begin_volume ( size_type _begin_volume )

Set the beginning volume.

◆ canonical_hnf() [1/3]

Eigen::Matrix3i canonical_hnf	(	const Eigen::Matrix3i &	T,
		const SymOpVector &	effective_pg,
		const Lattice &	ref_lattice
	)

Returns: Eigen::Matrix3i of H in canonical form

Parameters

T	A supercell matrix (Eigen::Matrix3i), such that S = U*T, where S is the superlattice and U the unit lattice, as column vector matrices
ref_lattice	The lattice the transformation matrix T is meant to be acting on
effective_pg	Group of symmetry operations to use for determining whether a canonical HNF matrix has been found. This is probably the point group of a structure or configuration Canonical form is such that T is in Hermite normal form (as from CASM::hermite_normal_form), and the unrolled coefficients [a f e] [0 b d] -> abcdef [0 0 c] form the highest lexicographic order when considering equivalent superlattices by point group operations.

Equivalent superlattices can be obtained using point group operations: S' = op*S = U*H*V, where V is integer and has determinant +/- 1
Substituting S = U*T, we have op*U*T = U*H*V.
Or H*V = U.inverse*op*U*T, which is the hermite normal form of U.inverse*op*U*T
So T is canonical if it is in hermite normal form and for all point group operations it has a higher lexicographic order than the resulting H

Definition at line 211 of file SuperlatticeEnumerator.cc.

◆ canonical_hnf() [2/3]

Eigen::Matrix3i CASM::xtal::canonical_hnf	(	const Eigen::Matrix3i &	T,
		const SymOpVector &	effective_pg,
		const Lattice &	ref_lattice
	)

Return canonical hermite normal form of the supercell matrix.

Returns: Eigen::Matrix3i of H in canonical form

Parameters

T	A supercell matrix (Eigen::Matrix3i), such that S = U*T, where S is the superlattice and U the unit lattice, as column vector matrices
ref_lattice	The lattice the transformation matrix T is meant to be acting on
effective_pg	Group of symmetry operations to use for determining whether a canonical HNF matrix has been found. This is probably the point group of a structure or configuration Canonical form is such that T is in Hermite normal form (as from CASM::hermite_normal_form), and the unrolled coefficients [a f e] [0 b d] -> abcdef [0 0 c] form the highest lexicographic order when considering equivalent superlattices by point group operations.

Equivalent superlattices can be obtained using point group operations: S' = op*S = U*H*V, where V is integer and has determinant +/- 1
Substituting S = U*T, we have op*U*T = U*H*V.
Or H*V = U.inverse*op*U*T, which is the hermite normal form of U.inverse*op*U*T
So T is canonical if it is in hermite normal form and for all point group operations it has a higher lexicographic order than the resulting H

Definition at line 211 of file SuperlatticeEnumerator.cc.

◆ canonical_hnf() [3/3]

template<typename ExternSymGroupTypeIt >

Eigen::Matrix3i CASM::xtal::canonical_hnf	(	ExternSymGroupTypeIt	begin,
		ExternSymGroupTypeIt	end,
		const Eigen::Matrix3i &	T,
		const Lattice &	ref_lattice
	)

Definition at line 383 of file SuperlatticeEnumerator.hh.

◆ cbegin()

SuperlatticeEnumerator::const_iterator CASM::xtal::SuperlatticeEnumerator::cbegin ( ) const

A const iterator to the beginning volume.

Definition at line 159 of file SuperlatticeEnumerator.cc.

◆ cend()

SuperlatticeEnumerator::const_iterator CASM::xtal::SuperlatticeEnumerator::cend ( ) const

A const iterator to the past-the-last volume.

Definition at line 164 of file SuperlatticeEnumerator.cc.

◆ citerator()

SuperlatticeEnumerator::const_iterator CASM::xtal::SuperlatticeEnumerator::citerator ( size_type volume ) const

A const iterator to a specified volume.

Definition at line 170 of file SuperlatticeEnumerator.cc.

◆ dimension()

int CASM::xtal::SuperlatticeEnumerator::dimension ( ) const

Get the dimensions of the enumerator (1D, 2D or 3D)

Definition at line 137 of file SuperlatticeEnumerator.cc.

◆ dims()

int CASM::xtal::ScelEnumProps::dims ( ) const

inline

Definition at line 93 of file SuperlatticeEnumerator.hh.

◆ dirs()

std::string CASM::xtal::ScelEnumProps::dirs ( ) const

inline

Definition at line 95 of file SuperlatticeEnumerator.hh.

◆ end()

SuperlatticeEnumerator::const_iterator CASM::xtal::SuperlatticeEnumerator::end ( ) const

A const iterator to the past-the-last volume.

Definition at line 154 of file SuperlatticeEnumerator.cc.

◆ end_volume() [1/3]

size_type CASM::xtal::ScelEnumProps::end_volume ( ) const

inline

Definition at line 91 of file SuperlatticeEnumerator.hh.

◆ end_volume() [2/3]

SuperlatticeEnumerator::size_type CASM::xtal::SuperlatticeEnumerator::end_volume ( ) const

Get the end volume.

Definition at line 144 of file SuperlatticeEnumerator.cc.

◆ end_volume() [3/3]

void CASM::xtal::SuperlatticeEnumerator::end_volume ( size_type _end_volume )

Set the end volume.

◆ enforce_min_volume() [1/2]

Eigen::Matrix3i CASM::xtal::enforce_min_volume	(	const Lattice &	unit,
		const Eigen::Matrix3i &	T,
		const SymOpVector &	point_grp,
		Index	volume,
		bool	fix_shape = `false`
	)

Return a transformation matrix that ensures a supercell of at least some volume.

Parameters

unit	The thing that is tiled to form supercells. May not be the primitive cell.
T	The transformation matrix of the unit, relative the prim. The volume of the unit is determined from T.determinant().
point_grp	Point group operations to use for checking supercell uniqueness.
volume	The beginning volume to enumerate
end_volume	The past-the-last volume to enumerate
fix_shape	If true, enforce that S = TmI, where m is a scalar and I is the identity matrix.

Returns: M, a transformation matrix, S = T*M, where M is an integer matrix and S.determinant() >= volume

Definition at line 177 of file SuperlatticeEnumerator.cc.

◆ enforce_min_volume() [2/2]

template<typename ExternSymGroupTypeIt >

Eigen::Matrix3i CASM::xtal::enforce_min_volume	(	ExternSymGroupTypeIt	begin,
		ExternSymGroupTypeIt	end,
		const Lattice &	unit,
		const Eigen::Matrix3i &	T,
		Index	volume,
		bool	fix_shape = `false`
	)

Definition at line 327 of file SuperlatticeEnumerator.hh.

◆ enumerator()

const SuperlatticeEnumerator & CASM::xtal::SuperlatticeIterator::enumerator ( ) const

const reference to the SuperlatticeEnumerator this is iterating with

Definition at line 73 of file SuperlatticeEnumerator.cc.

◆ gen_mat()

const Eigen::Matrix3i & CASM::xtal::SuperlatticeEnumerator::gen_mat ( ) const

Get the transformation matrix that's being applied to the unit vectors.

Definition at line 133 of file SuperlatticeEnumerator.cc.

◆ generating_matrix()

Eigen::Matrix3i CASM::xtal::ScelEnumProps::generating_matrix ( ) const

inline

Definition at line 97 of file SuperlatticeEnumerator.hh.

◆ matrix()

Eigen::Matrix3i CASM::xtal::SuperlatticeIterator::matrix ( ) const

constructed supercell matrix

Definition at line 100 of file SuperlatticeEnumerator.cc.

◆ operator!=()

bool CASM::xtal::SuperlatticeIterator::operator!= ( const SuperlatticeIterator & B ) const

Iterator comparison.

Definition at line 47 of file SuperlatticeEnumerator.cc.

◆ operator*()

SuperlatticeIterator::reference CASM::xtal::SuperlatticeIterator::operator* ( ) const

Access the supercell.

Definition at line 51 of file SuperlatticeEnumerator.cc.

◆ operator++()

SuperlatticeIterator & CASM::xtal::SuperlatticeIterator::operator++ ( )

Prefix increment operator. Increment to next unique supercell.

Definition at line 78 of file SuperlatticeEnumerator.cc.

◆ operator->()

SuperlatticeIterator::pointer CASM::xtal::SuperlatticeIterator::operator-> ( ) const

Access the supercell.

Definition at line 60 of file SuperlatticeEnumerator.cc.

◆ operator=()

SuperlatticeIterator & CASM::xtal::SuperlatticeIterator::operator= ( const SuperlatticeIterator & B )

Definition at line 33 of file SuperlatticeEnumerator.cc.

◆ operator==()

bool CASM::xtal::SuperlatticeIterator::operator== ( const SuperlatticeIterator & B ) const

Iterator comparison.

Definition at line 43 of file SuperlatticeEnumerator.cc.

◆ point_group()

const SymOpVector & CASM::xtal::SuperlatticeEnumerator::point_group ( ) const

Access the unit point group.

Definition at line 129 of file SuperlatticeEnumerator.cc.

◆ ScelEnumProps()

CASM::xtal::ScelEnumProps::ScelEnumProps	(	size_type	begin_volume,
		size_type	end_volume,
		std::string	dirs = `"abc"`,
		Eigen::Matrix3i	generating_matrix = `Eigen::Matrix3i::Identity()`
	)

inline

Constructor.

Parameters

begin_volume	The beginning volume to enumerate
end_volume	The past-the-last volume to enumerate
dirs	String indicating which lattice vectors to enumerate over. Some combination of 'a', 'b', and 'c', where 'a' indicates the first lattice vector of the unit cell, 'b' the second, and 'c' the third.
generating_matrix	This matrix, G, transforms the primitive lattice vectors into the unit cell lattice vectors which are used to generate supercells. So the generated supercells, S = PGT, where S and P are column vector matrices of the supercell and primitive cell, respectively, and G and T are integer tranformation matrices.

Definition at line 47 of file SuperlatticeEnumerator.hh.

◆ SuperlatticeEnumerator() [1/2]

CASM::xtal::SuperlatticeEnumerator::SuperlatticeEnumerator	(	const Lattice &	unit,
		const SymOpVector &	point_grp,
		const ScelEnumProps &	enum_props
	)

Construct a SuperlatticeEnumerator using custom point group operations.

Returns: a SuperlatticeEnumerator

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

Definition at line 111 of file SuperlatticeEnumerator.cc.

◆ SuperlatticeEnumerator() [2/2]

template<typename ExternSymGroupTypeIt >

CASM::xtal::SuperlatticeEnumerator::SuperlatticeEnumerator	(	ExternSymGroupTypeIt	begin,
		ExternSymGroupTypeIt	end,
		const Lattice &	unit,
		const ScelEnumProps &	enum_props
	)

inline

Initialize with the unit lattice to be tiled, and specification for how to enumerate the superlattices. The symmetry operations are given with an iterator range, whose type must either have an Adapter functor defined, or the same external accessors as SymOpType

Definition at line 228 of file SuperlatticeEnumerator.hh.

◆ SuperlatticeIterator() [1/2]

CASM::xtal::SuperlatticeIterator::SuperlatticeIterator ( )

inline

Definition at line 127 of file SuperlatticeEnumerator.hh.

◆ SuperlatticeIterator() [2/2]

CASM::xtal::SuperlatticeIterator::SuperlatticeIterator	(	const SuperlatticeEnumerator &	enumerator,
		int	volume,
		int	dims
	)

Definition at line 16 of file SuperlatticeEnumerator.cc.

◆ unit()

const Lattice & CASM::xtal::SuperlatticeEnumerator::unit ( ) const

Access the unit the is being made into superlattices.

Definition at line 127 of file SuperlatticeEnumerator.cc.

◆ volume()

HermiteCounter::value_type CASM::xtal::SuperlatticeIterator::volume ( ) const

current volume

Definition at line 69 of file SuperlatticeEnumerator.cc.

Variable Documentation

◆ iterator_category

EIGEN_MAKE_ALIGNED_OPERATOR_NEW typedef std::forward_iterator_tag CASM::xtal::SuperlatticeIterator::iterator_category

fixes alignment of m_deformation

Definition at line 121 of file SuperlatticeEnumerator.hh.

◆ m_begin_volume [1/2]

size_type CASM::xtal::ScelEnumProps::m_begin_volume

private

Definition at line 100 of file SuperlatticeEnumerator.hh.

◆ m_begin_volume [2/2]

const int CASM::xtal::SuperlatticeEnumerator::m_begin_volume

private

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

Definition at line 287 of file SuperlatticeEnumerator.hh.

◆ m_canon_hist

std::vector<Eigen::Matrix3i> CASM::xtal::SuperlatticeIterator::m_canon_hist

private

Keep track of the HNF matrices for the current determinant value.

Definition at line 197 of file SuperlatticeEnumerator.hh.

◆ m_current

notstd::cloneable_ptr<HermiteCounter> CASM::xtal::SuperlatticeIterator::m_current

private

Current supercell matrix in HermitCounter form.

Definition at line 190 of file SuperlatticeEnumerator.hh.

◆ m_dims [1/2]

int CASM::xtal::ScelEnumProps::m_dims

private

Definition at line 102 of file SuperlatticeEnumerator.hh.

◆ m_dims [2/2]

const int CASM::xtal::SuperlatticeEnumerator::m_dims

private

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

Definition at line 299 of file SuperlatticeEnumerator.hh.

◆ m_dirs

std::string CASM::xtal::ScelEnumProps::m_dirs

private

Definition at line 103 of file SuperlatticeEnumerator.hh.

◆ m_end_volume [1/2]

size_type CASM::xtal::ScelEnumProps::m_end_volume

private

Definition at line 101 of file SuperlatticeEnumerator.hh.

◆ m_end_volume [2/2]

const int CASM::xtal::SuperlatticeEnumerator::m_end_volume

private

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

Definition at line 291 of file SuperlatticeEnumerator.hh.

◆ m_enum

const SuperlatticeEnumerator* CASM::xtal::SuperlatticeIterator::m_enum

private

Pointer to SuperlatticeEnumerator which holds the unit cell and point group.

Definition at line 187 of file SuperlatticeEnumerator.hh.

◆ m_gen_mat [1/2]

Eigen::Matrix3i CASM::xtal::ScelEnumProps::m_gen_mat

private

Definition at line 104 of file SuperlatticeEnumerator.hh.

◆ m_gen_mat [2/2]

const Eigen::Matrix3i CASM::xtal::SuperlatticeEnumerator::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 296 of file SuperlatticeEnumerator.hh.

◆ m_point_group

SymOpVector CASM::xtal::SuperlatticeEnumerator::m_point_group

private

The lattice of the unit cell.

The point group of the unit cell

Definition at line 284 of file SuperlatticeEnumerator.hh.

◆ m_super

Lattice CASM::xtal::SuperlatticeIterator::m_super

mutableprivate

A supercell, stored here so that iterator dereferencing will be OK. Only used when requested.

Definition at line 194 of file SuperlatticeEnumerator.hh.

◆ m_super_updated

bool CASM::xtal::SuperlatticeIterator::m_super_updated

mutableprivate

Indicates if m_super reflects the current m_current supercell matrix.

Definition at line 183 of file SuperlatticeEnumerator.hh.

◆ m_unit

const Lattice CASM::xtal::SuperlatticeEnumerator::m_unit

private

The unit cell of the supercells.

Definition at line 278 of file SuperlatticeEnumerator.hh.

Detailed Description

Classes

Typedefs

Functions

Variables

Typedef Documentation

◆ const_iterator

◆ difference_type

◆ pointer

◆ reference

◆ size_type [1/2]

◆ size_type [2/2]

◆ value_type

Function Documentation

◆ _increment()

◆ _try_increment()

◆ _update_super()

◆ begin()

◆ begin_volume() [1/3]

◆ begin_volume() [2/3]

◆ begin_volume() [3/3]

◆ canonical_hnf() [1/3]

◆ canonical_hnf() [2/3]

◆ canonical_hnf() [3/3]

◆ cbegin()

◆ cend()

◆ citerator()

◆ dimension()

◆ dims()

◆ dirs()

◆ end()

◆ end_volume() [1/3]

◆ end_volume() [2/3]

◆ end_volume() [3/3]

◆ enforce_min_volume() [1/2]

◆ enforce_min_volume() [2/2]

◆ enumerator()

◆ gen_mat()

◆ generating_matrix()

◆ matrix()

◆ operator!=()

◆ operator*()

◆ operator++()

◆ operator->()

◆ operator=()

◆ operator==()

◆ point_group()

◆ ScelEnumProps()

◆ SuperlatticeEnumerator() [1/2]

◆ SuperlatticeEnumerator() [2/2]

◆ SuperlatticeIterator() [1/2]

◆ SuperlatticeIterator() [2/2]

◆ unit()

◆ volume()

Variable Documentation

◆ iterator_category

◆ m_begin_volume [1/2]

◆ m_begin_volume [2/2]

◆ m_canon_hist

◆ m_current

◆ m_dims [1/2]

◆ m_dims [2/2]

◆ m_dirs

◆ m_end_volume [1/2]

◆ m_end_volume [2/2]

◆ m_enum

◆ m_gen_mat [1/2]

◆ m_gen_mat [2/2]

◆ m_point_group

◆ m_super

◆ m_super_updated

◆ m_unit