#include <LinearIndexConverter.hh>

Inheritance diagram for CASM::xtal::UnitCellIndexConverter:

Detailed Description

Converts back and forth between UnitCelland its linear index, where the linear index is guaranteed to preserve order based on the and the Smith Normal Form of the UnitCell.

By default, the constructed index converter will always accept UnitCell values that fall outside of the superlattice. When this happens, the given UnitCellCoord is brought into the superlattice using superlattice vector translations, and the index of the resulting UnitCell is returned.

Definition at line 131 of file LinearIndexConverter.hh.

Public Types
typedef UnitCellCoordIndexConverter::matrix_type	matrix_type

Public Member Functions
	UnitCellIndexConverter (const matrix_type &transformation_matrix)

UnitCell	bring_within (const UnitCell &ijk) const
	Bring the given UnitCell into the superlattice using lattice translations. More...

const UnitCell &	operator() (Index ix) const
	Given the linear index, retreive the corresponding UnitCell. More...

Index	operator() (const UnitCell &ijk) const

void	always_bring_within ()

void	never_bring_within ()

Index	total_sites () const
	Returns the total number of sites within the superlattice. More...

Private Member Functions
UnitCellCoord	bring_within (const UnitCellCoord &bijk) const

Index	operator() (const UnitCellCoord &bijk) const

Index	total_sites () const
	Returns the total number of sites within the superlattice. More...

void	_throw_if_incompatible_index (Index ix) const
	Throws exception if the specified index is out of the allowed range. More...

void	_throw_if_incompatible_bijk (const UnitCellCoord &bijk) const

Static Private Member Functions
static std::vector< UnitCellCoord >	_make_all_ordered_bijk_values (const impl::OrderedLatticePointGenerator &make_point, int basis_sites_in_prim)

static void	_throw_if_bad_basis_sites_in_prim (int basis_sites_in_prim)

Private Attributes
std::vector< UnitCellCoord >	m_linear_index_to_bijk
	Convert from linear index to UnitCellCoord. More...

std::unordered_map< UnitCellCoord, Index >	m_bijk_to_linear_index
	Convert from UnitCellCoord to linear index. More...

std::unordered_map< UnitCellCoord, Index >	m_bijk_to_linear_index_outside_of_superlattice

int	m_basis_sites_in_prim

bool	m_automatically_bring_bijk_within

IntegralCoordinateWithin_f	m_bring_within_f
	Functor to bring UnitCellCoord values back into the superlattice. More...

Member Typedef Documentation

◆ matrix_type

typedef UnitCellCoordIndexConverter::matrix_type CASM::xtal::UnitCellIndexConverter::matrix_type

Definition at line 133 of file LinearIndexConverter.hh.

Constructor & Destructor Documentation

◆ UnitCellIndexConverter()

CASM::xtal::UnitCellIndexConverter::UnitCellIndexConverter ( const matrix_type & transformation_matrix )

inline

Definition at line 134 of file LinearIndexConverter.hh.

Member Function Documentation

◆ _make_all_ordered_bijk_values()

std::vector< UnitCellCoord > CASM::xtal::UnitCellCoordIndexConverter::_make_all_ordered_bijk_values	(	const impl::OrderedLatticePointGenerator &	make_point,
		int	basis_sites_in_prim
	)

staticprivateinherited

Enumerates every possible UnitCellCoord and returns them in the expected order (blocks by basis site, with the Smith Normal Form order within each block

Definition at line 51 of file LinearIndexConverter.cc.

◆ _throw_if_bad_basis_sites_in_prim()

void CASM::xtal::UnitCellCoordIndexConverter::_throw_if_bad_basis_sites_in_prim ( int basis_sites_in_prim )

staticprivateinherited

Throws exception if the number of sites specified in the tiling unit is less than 1

Definition at line 11 of file LinearIndexConverter.cc.

◆ _throw_if_incompatible_bijk()

void CASM::xtal::UnitCellCoordIndexConverter::_throw_if_incompatible_bijk ( const UnitCellCoord & bijk ) const

privateinherited

Throws exception if the specified UnitCellCoord has a sublattice index that isn't compatible. If the state is set to not automatically bring the UnitCellCoord within the superlattice, then any UnitCellCoord outside the boundary will also trigger an exception

Definition at line 32 of file LinearIndexConverter.cc.

◆ _throw_if_incompatible_index()

void CASM::xtal::UnitCellCoordIndexConverter::_throw_if_incompatible_index ( Index ix ) const

privateinherited

Throws exception if the specified index is out of the allowed range.

Definition at line 22 of file LinearIndexConverter.cc.

◆ always_bring_within()

void CASM::xtal::UnitCellCoordIndexConverter::always_bring_within

Automatically bring UnitCellCoord values within the supercell when querying for the index (on by default)

Definition at line 59 of file LinearIndexConverter.cc.

◆ bring_within() [1/2]

UnitCell CASM::xtal::UnitCellIndexConverter::bring_within ( const UnitCell & ijk ) const

inline

Bring the given UnitCell into the superlattice using lattice translations.

Definition at line 142 of file LinearIndexConverter.hh.

◆ bring_within() [2/2]

UnitCellCoord CASM::xtal::UnitCellCoordIndexConverter::bring_within ( const UnitCellCoord & bijk ) const

inherited

Bring the given UnitCellCoord into the superlattice using lattice translations

Definition at line 75 of file LinearIndexConverter.cc.

◆ never_bring_within()

void CASM::xtal::UnitCellCoordIndexConverter::never_bring_within

Prevent the index converter from bringing UnitCellCoord within the supercell when querying for the index

Definition at line 55 of file LinearIndexConverter.cc.

◆ operator()() [1/3]

Index CASM::xtal::UnitCellIndexConverter::operator() ( const UnitCell & ijk ) const

inline

Given the UnitCell, retreive its corresponding linear index. If applicable, brings the UnitCell within the superlattice

Definition at line 154 of file LinearIndexConverter.hh.

◆ operator()() [2/3]

Index CASM::xtal::UnitCellCoordIndexConverter::operator() ( const UnitCellCoord & bijk ) const

inherited

Given the UnitCellCoord, retreive its corresponding linear index. If applicable, brings the UnitCellCoord within the superlattice

Definition at line 88 of file LinearIndexConverter.cc.

◆ operator()() [3/3]

const UnitCell& CASM::xtal::UnitCellIndexConverter::operator() ( Index ix ) const

inline

Given the linear index, retreive the corresponding UnitCell.

Definition at line 148 of file LinearIndexConverter.hh.

◆ total_sites() [1/2]

Index CASM::xtal::UnitCellCoordIndexConverter::total_sites ( ) const

inlineinherited

Returns the total number of sites within the superlattice.

Definition at line 73 of file LinearIndexConverter.hh.

◆ total_sites() [2/2]

Index CASM::xtal::UnitCellCoordIndexConverter::total_sites

inline

Returns the total number of sites within the superlattice.

Definition at line 73 of file LinearIndexConverter.hh.

Member Data Documentation

◆ m_automatically_bring_bijk_within

bool CASM::xtal::UnitCellCoordIndexConverter::m_automatically_bring_bijk_within

privateinherited

If set to true, UnitCellCoord values will be brought within the supercell before querying for the index

Definition at line 93 of file LinearIndexConverter.hh.

◆ m_basis_sites_in_prim

int CASM::xtal::UnitCellCoordIndexConverter::m_basis_sites_in_prim

privateinherited

How many blocks of "b", i.e. number of atoms in the primitive cell, as specified at construction

Definition at line 89 of file LinearIndexConverter.hh.

◆ m_bijk_to_linear_index

std::unordered_map<UnitCellCoord, Index> CASM::xtal::UnitCellCoordIndexConverter::m_bijk_to_linear_index

privateinherited

Convert from UnitCellCoord to linear index.

Definition at line 80 of file LinearIndexConverter.hh.

◆ m_bijk_to_linear_index_outside_of_superlattice

std::unordered_map<UnitCellCoord, Index> CASM::xtal::UnitCellCoordIndexConverter::m_bijk_to_linear_index_outside_of_superlattice

mutableprivateinherited

Stores a cache of UnitCellCoord values that landed outside of the superlattice

Definition at line 85 of file LinearIndexConverter.hh.

◆ m_bring_within_f

IntegralCoordinateWithin_f CASM::xtal::UnitCellCoordIndexConverter::m_bring_within_f

privateinherited

Functor to bring UnitCellCoord values back into the superlattice.

Definition at line 96 of file LinearIndexConverter.hh.

◆ m_linear_index_to_bijk

std::vector<UnitCellCoord> CASM::xtal::UnitCellCoordIndexConverter::m_linear_index_to_bijk

privateinherited

Convert from linear index to UnitCellCoord.

Definition at line 77 of file LinearIndexConverter.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/crystallography/LinearIndexConverter.hh

Detailed Description

Public Types

Public Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Member Typedef Documentation

◆ matrix_type

Constructor & Destructor Documentation

◆ UnitCellIndexConverter()

Member Function Documentation

◆ _make_all_ordered_bijk_values()

◆ _throw_if_bad_basis_sites_in_prim()

◆ _throw_if_incompatible_bijk()

◆ _throw_if_incompatible_index()

◆ always_bring_within()

◆ bring_within() [1/2]

◆ bring_within() [2/2]

◆ never_bring_within()

◆ operator()() [1/3]

◆ operator()() [2/3]

◆ operator()() [3/3]

◆ total_sites() [1/2]

◆ total_sites() [2/2]

Member Data Documentation

◆ m_automatically_bring_bijk_within

◆ m_basis_sites_in_prim

◆ m_bijk_to_linear_index

◆ m_bijk_to_linear_index_outside_of_superlattice

◆ m_bring_within_f

◆ m_linear_index_to_bijk