alma::Symmetry_operations Class Reference

Objects of this class hold a subset of the information provided by spg_get_dataset(). More...

#include <symmetry.hpp>

Public Member Functions
	Symmetry_operations (const Crystal_structure &structure, double _symprec=1e-5)
	Constructor that calls spglib to analyze the symmetries of the provided structure. More...
std::size_t	get_nsym () const
int	get_spacegroup_number () const
std::string	get_spacegroup_symbol () const
std::string	get_wyckoff () const
std::vector< int >	get_equivalences () const
template<typename T >
auto	transform_v (const Eigen::MatrixBase< T > &vector, std::size_t index, bool cartesian=false) const -> Eigen::Matrix< typename T::Scalar, Eigen::Dynamic, Eigen::Dynamic >
	Transform a vector according to one of the symmetry operations. More...
template<typename T >
auto	rotate_v (const Eigen::MatrixBase< T > &vector, std::size_t index, bool cartesian=false) const -> Eigen::Matrix< typename T::Scalar, Eigen::Dynamic, Eigen::Dynamic >
	Rotate (but do not translate) a vector according to one of the symmetry operations. More...
template<typename T >
Eigen::Matrix< T, 3, 3 >	rotate_m (const Eigen::Ref< const Eigen::Matrix< T, 3, 3 >> &matrix, std::size_t index, bool cartesian=false) const
	Rotate a 3 x 3 matrix according to one of the symmetry operations. More...
template<typename T >
Eigen::Matrix< T, 3, 3 >	unrotate_m (const Eigen::Ref< const Eigen::Matrix< T, 3, 3 >> &matrix, std::size_t index, bool cartesian=false) const
	Rotate a 3 x 3 matrix according to the inverse of one of the symmetry operations. More...
std::size_t	map_atom (std::size_t original, std::size_t index) const
	Get the atom index that an atom is mapped to through a symmetry operation. More...
bool	is_inversion (std::size_t index) const
	Find out if a symmetry operation involves an inversion. More...
template<typename T >
auto	rotate_q (const Eigen::MatrixBase< T > &vector, std::size_t index) const -> Eigen::Matrix< typename T::Scalar, Eigen::Dynamic, Eigen::Dynamic >
	Rotate a vector expressed in direct reciprocal coordinates according to one of the symmetry operations. More...
template<typename T >
Eigen::Matrix< T, 3, 3 >	symmetrize_m (const Eigen::Ref< const Eigen::Matrix< T, 3, 3 >> &matrix, bool cartesian=false) const
	Symmetrize a 3x3 matrix using all the operations in the group. More...
std::vector< std::vector< Transformed_pair > >	get_pair_classes () const
	Take all pairs of atoms in the structure and divide them among equivalence classes defined by the internal translations. More...

Public Attributes
const double	symprec
	Tolerance for the symmetry search.

Detailed Description

Objects of this class hold a subset of the information provided by spg_get_dataset().

Constructor & Destructor Documentation

Symmetry_operations()

alma::Symmetry_operations::Symmetry_operations	(	const Crystal_structure &	structure,
		double	_symprec = 1e-5
	)

Constructor that calls spglib to analyze the symmetries of the provided structure.

Parameters

[in]	structure	- a description of the crystal
[in]	_symprec	- tolerance for the symmetry search

Member Function Documentation

get_equivalences()

std::vector<int> alma::Symmetry_operations::get_equivalences ( ) const

inline

Returns

the equivalence class of each atom.

get_nsym()

std::size_t alma::Symmetry_operations::get_nsym ( ) const

inline

Returns

the number of symmetry operations.

get_pair_classes()

std::vector< std::vector< Transformed_pair > > alma::Symmetry_operations::get_pair_classes

(

)

const

Take all pairs of atoms in the structure and divide them among equivalence classes defined by the internal translations.

Returns

a vector of vectors of Transformed_Pairs

get_spacegroup_number()

int alma::Symmetry_operations::get_spacegroup_number ( ) const

inline

Returns

the international space group number.

get_spacegroup_symbol()

std::string alma::Symmetry_operations::get_spacegroup_symbol ( ) const

inline

Returns

the space group symbol.

get_wyckoff()

std::string alma::Symmetry_operations::get_wyckoff ( ) const

inline

Returns

the Wyckoff positions of each atom.

is_inversion()

bool alma::Symmetry_operations::is_inversion ( std::size_t  index ) const

inline

Find out if a symmetry operation involves an inversion.

Parameters

[in]

index

- the operation number

Returns

True if the operation does not preserve the orientation of the axes

map_atom()

std::size_t alma::Symmetry_operations::map_atom ( std::size_t  original, std::size_t  index  ) const

inline

Get the atom index that an atom is mapped to through a symmetry operation.

Parameters

[in]	original	- the input atom index
[in]	index	- the operation number

Returns

the new atom index

rotate_m()

template<typename T >

Eigen::Matrix<T, 3, 3> alma::Symmetry_operations::rotate_m ( const Eigen::Ref< const Eigen::Matrix< T, 3, 3 >> &  matrix, std::size_t  index, bool  cartesian = false  ) const

inline

Rotate a 3 x 3 matrix according to one of the symmetry operations.

Parameters

[in]	matrix	- the input matrix
[in]	index	- the operation number
[in]	cartesian	- is the input in Cartesian coordinates?

Returns

the rotated matrix

rotate_q()

template<typename T >

auto alma::Symmetry_operations::rotate_q ( const Eigen::MatrixBase< T > &  vector, std::size_t  index  ) const -> Eigen::Matrix<typename T::Scalar, Eigen::Dynamic, Eigen::Dynamic>

inline

Rotate a vector expressed in direct reciprocal coordinates according to one of the symmetry operations.

Parameters

[in]	vector	- the input vector or matrix of vectors
[in]	index	- the operation number

Returns

the transformed vector or matrix of vectors

rotate_v()

template<typename T >

auto alma::Symmetry_operations::rotate_v ( const Eigen::MatrixBase< T > &  vector, std::size_t  index, bool  cartesian = false  ) const -> Eigen::Matrix<typename T::Scalar, Eigen::Dynamic, Eigen::Dynamic>

inline

Rotate (but do not translate) a vector according to one of the symmetry operations.

Parameters

[in]	vector	- the input vector or matrix of vectors

symmetrize_m()

template<typename T >

Eigen::Matrix<T, 3, 3> alma::Symmetry_operations::symmetrize_m ( const Eigen::Ref< const Eigen::Matrix< T, 3, 3 >> &  matrix, bool  cartesian = false  ) const

inline

Symmetrize a 3x3 matrix using all the operations in the group.

Parameters

[in]	matrix	- the input matrix
[in]	cartesian	- is the input in Cartesian coordinates?

Returns

the symmetrized matrix

transform_v()

template<typename T >

auto alma::Symmetry_operations::transform_v ( const Eigen::MatrixBase< T > &  vector, std::size_t  index, bool  cartesian = false  ) const -> Eigen::Matrix<typename T::Scalar, Eigen::Dynamic, Eigen::Dynamic>

inline

Transform a vector according to one of the symmetry operations.

Parameters

[in]	vector	- the input vector or matrix of vectors

unrotate_m()

template<typename T >

Eigen::Matrix<T, 3, 3> alma::Symmetry_operations::unrotate_m ( const Eigen::Ref< const Eigen::Matrix< T, 3, 3 >> &  matrix, std::size_t  index, bool  cartesian = false  ) const

inline

Rotate a 3 x 3 matrix according to the inverse of one of the symmetry operations.

Parameters

[in]	matrix	- the input matrix
[in]	index	- the operation number
[in]	cartesian	- is the input in Cartesian coordinates?

Returns

the rotated matrix

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

• symmetry.hpp
• symmetry.cpp