#include <SymBasisPermute.hh>

Inheritance diagram for CASM::SymBasisPermute:

Detailed Description

SymBasisPermute describes how a symmetry operation permutes atoms in a basis.

::SymOp transforms Cartesian coordinate (x) like: x' = R*x + T, where R is a point transformation matrix, and T a translation vector
SymBasisPermute transforms UnitCell (u) without basis like: Lu' = R*L*u + T u' = L.inv*R*L*u + L.inv*T, where L is the lattice, as a column vector matrix
For transforming basis sites, a lookup table is stored that maps UnitCellSite(UnitCell(0,0,0), b) -> UnitCellSite' which is used to set the sublat and is added to u' along with L.inv*T

Definition at line 28 of file SymBasisPermute.hh.

Public Types
typedef Index	size_type

Public Member Functions
UnitCellCoord &	apply (UnitCellCoord &value) const
	Apply to a UnitCellCoord, in place. More...

UnitCellCoord	copy_apply (UnitCellCoord value) const
	Copy UnitCellCoord and apply. More...

SymOpRepresentation *	copy () const override
	Return pointer to a copy of this SymBasisPermute. More...

size_type	size () const
	Return number of basis sites. More...

UnitCellCoord	operator[] (Index b) const
	Return UnitCellCoord that (b,0,0,0) transforms to. More...

UnitCellCoord	at (Index b) const
	Return UnitCellCoord that (b,0,0,0) transforms to. More...

SymBasisPermute const *	get_ucc_permutation () const override
	Get this from a SymOp. More...

const std::vector < UnitCellCoord > &	data () const
	Get underlying data (data()[b] is the result of transforming (b,0,0,0)) More...

const Eigen::Matrix3l &	matrix () const
	Get underlying integer transformation amtrix. More...

jsonParser &	to_json (jsonParser &json) const override

void	from_json (const jsonParser &json) override

virtual double	character () const
	Calculates character of the representation (if well-defined) More...

virtual Permutation const *	get_permutation () const

virtual Eigen::MatrixXd const *	get_MatrixXd () const

Eigen::MatrixXd const *	get_matrix_rep (SymGroupRepID _rep_ID) const
	get pointer to matrix representation corresponding to rep_ID More...

Permutation const *	get_permutation_rep (SymGroupRepID _rep_ID) const
	get pointer to permutation representation corresponding to _rep_ID More...

SymBasisPermute const *	get_basis_permute_rep (SymGroupRepID _rep_ID) const
	get pointer to BasisPermute representation corresponding to _rep_ID More...

Array< Eigen::MatrixXd const * >	get_matrix_reps (Array< SymGroupRepID > _rep_IDs) const
	get array of pointers to matrix representations for representations corresponding to _rep_IDs More...

void	set_rep (SymGroupRepID _rep_ID, const SymOpRepresentation &op_rep) const
	set representation for SymOp corresponding to _rep_ID More...

void	set_identifiers (const MasterSymGroup &new_group, SymGroupRepID new_rep_ID)
	Change m_master_group and determine op_index. More...

void	set_identifiers (const MasterSymGroup &new_group, SymGroupRepID new_rep_ID, Index new_op_index)
	Set m_master_group, _rep_ID, and op_index. More...

const MasterSymGroup &	master_group () const
	const access of head group More...

bool	has_valid_master () const
	check if this representation is registered with a MasterSymGroup More...

void	invalidate_index ()

Index	index () const
	Index of this operation within the master_group. More...

SymGroupRepID	rep_ID () const
	ID of representation that this operation belongs to within the master_group. More...

Index	ind_inverse () const
	Get the operation index of the inverse of this operation, using the master_group's multiplication table. More...

Index	ind_prod (const SymOpRepresentation &RHS) const


template<typename StrucType >
	SymBasisPermute (const SymOp &op, const StrucType &struc, double tol)
	Construct SymBasisPermute. More...

Protected Attributes
MasterSymGroup const *	m_master_group
	Pointer to the MasterSymGroup where prototype of this SymOp lives. More...

SymGroupRepID	m_rep_ID
	ID of this representation within the master_group. Default is uninitialized. More...

Index	m_op_index
	Index into MasterSymGroup that specifies the operation. More...

Private Attributes
std::vector< UnitCellCoord >	m_ucc_permute

Eigen::Matrix3l	m_point_mat
	Transform fractional coordinates, integer version of SymOp::matrix() More...

Member Typedef Documentation

typedef Index CASM::SymBasisPermute::size_type

Definition at line 41 of file SymBasisPermute.hh.

Constructor & Destructor Documentation

template<typename StrucType >

CASM::SymBasisPermute::SymBasisPermute	(	const SymOp &	op,
		const StrucType &	struc,
		double	tol
	)

Construct SymBasisPermute.

Definition at line 116 of file SymBasisPermute.hh.

Member Function Documentation

UnitCellCoord& CASM::SymBasisPermute::apply ( UnitCellCoord & value ) const

inline

Apply to a UnitCellCoord, in place.

Definition at line 48 of file SymBasisPermute.hh.

UnitCellCoord CASM::SymBasisPermute::at ( Index b ) const

inline

Return UnitCellCoord that (b,0,0,0) transforms to.

Definition at line 76 of file SymBasisPermute.hh.

virtual double CASM::SymOpRepresentation::character ( ) const

inlinevirtualinherited

Calculates character of the representation (if well-defined)

Reimplemented in CASM::SymOp, CASM::SymMatrixXd, and CASM::SymPermutation.

Definition at line 38 of file SymOpRepresentation.hh.

SymOpRepresentation* CASM::SymBasisPermute::copy ( ) const

inlineoverridevirtual

Return pointer to a copy of this SymBasisPermute.

Implements CASM::SymOpRepresentation.

Definition at line 61 of file SymBasisPermute.hh.

UnitCellCoord CASM::SymBasisPermute::copy_apply ( UnitCellCoord value ) const

inline

Copy UnitCellCoord and apply.

Definition at line 56 of file SymBasisPermute.hh.

const std::vector<UnitCellCoord>& CASM::SymBasisPermute::data ( ) const

inline

Get underlying data (data()[b] is the result of transforming (b,0,0,0))

Definition at line 86 of file SymBasisPermute.hh.

void CASM::SymBasisPermute::from_json ( const jsonParser & json )

inlineoverridevirtual

Implements CASM::SymOpRepresentation.

Definition at line 98 of file SymBasisPermute.hh.

SymBasisPermute const * CASM::SymOpRepresentation::get_basis_permute_rep ( SymGroupRepID _rep_ID ) const

inherited

get pointer to BasisPermute representation corresponding to _rep_ID

Definition at line 16 of file SymOpRepresentation.cc.

Eigen::MatrixXd const * CASM::SymOpRepresentation::get_matrix_rep ( SymGroupRepID _rep_ID ) const

inherited

get pointer to matrix representation corresponding to rep_ID

Definition at line 9 of file SymOpRepresentation.cc.

Array< Eigen::MatrixXd const * > CASM::SymOpRepresentation::get_matrix_reps ( Array< SymGroupRepID > _rep_IDs ) const

inherited

get array of pointers to matrix representations for representations corresponding to _rep_IDs

Definition at line 29 of file SymOpRepresentation.cc.

virtual Eigen::MatrixXd const* CASM::SymOpRepresentation::get_MatrixXd ( ) const

inlinevirtualinherited

Reimplemented in CASM::SymPermutation, and CASM::SymMatrixXd.

Definition at line 46 of file SymOpRepresentation.hh.

virtual Permutation const* CASM::SymOpRepresentation::get_permutation ( ) const

inlinevirtualinherited

Reimplemented in CASM::SymPermutation.

Definition at line 42 of file SymOpRepresentation.hh.

Permutation const * CASM::SymOpRepresentation::get_permutation_rep ( SymGroupRepID _rep_ID ) const

inherited

get pointer to permutation representation corresponding to _rep_ID

Definition at line 22 of file SymOpRepresentation.cc.

SymBasisPermute const* CASM::SymBasisPermute::get_ucc_permutation ( ) const

inlineoverridevirtual

Get this from a SymOp.

Reimplemented from CASM::SymOpRepresentation.

Definition at line 81 of file SymBasisPermute.hh.

bool CASM::SymOpRepresentation::has_valid_master ( ) const

inlineinherited

check if this representation is registered with a MasterSymGroup

Definition at line 83 of file SymOpRepresentation.hh.

Index CASM::SymOpRepresentation::ind_inverse ( ) const

inherited

Get the operation index of the inverse of this operation, using the master_group's multiplication table.

Definition at line 76 of file SymOpRepresentation.cc.

Index CASM::SymOpRepresentation::ind_prod ( const SymOpRepresentation & RHS ) const

inherited

Get the operation index of operation that is the product of this operation and

Parameters

RHS,using the master_group's multiplication table

Definition at line 83 of file SymOpRepresentation.cc.

Index CASM::SymOpRepresentation::index ( ) const

inlineinherited

Index of this operation within the master_group.

Definition at line 92 of file SymOpRepresentation.hh.

void CASM::SymOpRepresentation::invalidate_index ( )

inlineinherited

Definition at line 87 of file SymOpRepresentation.hh.

const MasterSymGroup& CASM::SymOpRepresentation::master_group ( ) const

inlineinherited

const access of head group

Definition at line 77 of file SymOpRepresentation.hh.

const Eigen::Matrix3l& CASM::SymBasisPermute::matrix ( ) const

inline

Get underlying integer transformation amtrix.

Definition at line 91 of file SymBasisPermute.hh.

UnitCellCoord CASM::SymBasisPermute::operator[] ( Index b ) const

inline

Return UnitCellCoord that (b,0,0,0) transforms to.

Definition at line 71 of file SymBasisPermute.hh.

SymGroupRepID CASM::SymOpRepresentation::rep_ID ( ) const

inlineinherited

ID of representation that this operation belongs to within the master_group.

Definition at line 97 of file SymOpRepresentation.hh.

void CASM::SymOpRepresentation::set_identifiers	(	const MasterSymGroup &	new_group,
		SymGroupRepID	new_rep_ID
	)

inherited

Change m_master_group and determine op_index.

Definition at line 46 of file SymOpRepresentation.cc.

void CASM::SymOpRepresentation::set_identifiers	(	const MasterSymGroup &	new_group,
		SymGroupRepID	new_rep_ID,
		Index	new_op_index
	)

inherited

Set m_master_group, _rep_ID, and op_index.

Definition at line 66 of file SymOpRepresentation.cc.

void CASM::SymOpRepresentation::set_rep	(	SymGroupRepID	_rep_ID,
		const SymOpRepresentation &	op_rep
	)		const

inherited

set representation for SymOp corresponding to _rep_ID

Definition at line 39 of file SymOpRepresentation.cc.

size_type CASM::SymBasisPermute::size ( ) const

inline

Return number of basis sites.

Definition at line 66 of file SymBasisPermute.hh.

jsonParser& CASM::SymBasisPermute::to_json ( jsonParser & json ) const

inlineoverridevirtual

Implements CASM::SymOpRepresentation.

Definition at line 95 of file SymBasisPermute.hh.

Member Data Documentation

MasterSymGroup const* CASM::SymOpRepresentation::m_master_group

protectedinherited

Pointer to the MasterSymGroup where prototype of this SymOp lives.

Definition at line 117 of file SymOpRepresentation.hh.

Index CASM::SymOpRepresentation::m_op_index

protectedinherited

Index into MasterSymGroup that specifies the operation.

Definition at line 123 of file SymOpRepresentation.hh.

Eigen::Matrix3l CASM::SymBasisPermute::m_point_mat

private

Transform fractional coordinates, integer version of SymOp::matrix()

Definition at line 36 of file SymBasisPermute.hh.

SymGroupRepID CASM::SymOpRepresentation::m_rep_ID

protectedinherited

ID of this representation within the master_group. Default is uninitialized.

Definition at line 120 of file SymOpRepresentation.hh.

std::vector<UnitCellCoord> CASM::SymBasisPermute::m_ucc_permute

private

Array of UnitCellCoords, of length basis.size(). Site (b,0,0,0) goes to (b_new,i,j,k)==m_ucc_permute[b] after application of symmetry.

Definition at line 33 of file SymBasisPermute.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/symmetry/SymBasisPermute.hh

Detailed Description

Public Types

Public Member Functions

Protected Attributes

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation