CASM::DoFSetInfo Struct Reference

#include <DoFSet.hh>

Detailed Description

Data structure storing the SymGroupRepID and coordinates axes for continuous vector DoF

Note:

• This is the minimal data required for performing most crystallographic symmetry analysis

Definition at line 21 of file DoFSet.hh.

Public Member Functions
	DoFSetInfo (SymGroupRepID _id, Eigen::Ref< const Eigen::MatrixXd > const &_basis)
SymGroupRepID const &	symrep_ID () const
	Returns SymGroupRepID of associated DoFSet. More...
void	set_symrep_ID (SymGroupRepID _id)
	Sets SymGroupRepID. More...
Eigen::MatrixXd const &	basis () const
Eigen::MatrixXd	set_basis (Eigen::Ref< const Eigen::MatrixXd > const &_basis)
Eigen::MatrixXd const &	inv_basis () const
Index	dim () const
	Dimension of the DoFSet, equivalent to basis().cols() More...

Private Attributes
SymGroupRepID	m_symrep_ID
Eigen::MatrixXd	m_basis
Eigen::MatrixXd	m_inv_basis

Constructor & Destructor Documentation

DoFSetInfo()

CASM::DoFSetInfo::DoFSetInfo ( SymGroupRepID  _id, Eigen::Ref< const Eigen::MatrixXd > const &  _basis  )

inline

Construct DoFSetInfo with SymGroupRepID and DoFSet coordinate axes matrix (basis)

Parameters

_id	SymGroupRepID allows lookup of the DoFSet symmetry representation that transforms DoF values.
_basis	DoFSet coordinate axes. Columns are vectors in the standard vector space that specify the alignment of DoFSet components.

A particular DoFSet column-vector value, 'v', can be represented in the standard coordinate space by:

v_standard = _basis * v

Notes:

• "_basis" is not required to be full rank. This allows DoF values to be restricted to to a subspace of the standard values.
• Caches the pseudoinverse (which is used for symmetry analysis, among other things)

Definition at line 44 of file DoFSet.hh.

Member Function Documentation

basis()

Eigen::MatrixXd const& CASM::DoFSetInfo::basis ( ) const

inline

Const reference to the DoFSet coordinate axes

A particular DoFSet column-vector value, 'v', can be represented in the standard coordinate space by:

v_standard = basis * v

Note:

• The basis is not required to be full rank (i.e. basis.cols() < basis().rows() is valid). This allows DoF values to be restricted to to a subspace of the standard values.

Definition at line 72 of file DoFSet.hh.

dim()

Index CASM::DoFSetInfo::dim ( ) const

inline

Dimension of the DoFSet, equivalent to basis().cols()

Definition at line 110 of file DoFSet.hh.

inv_basis()

Eigen::MatrixXd const& CASM::DoFSetInfo::inv_basis ( ) const

inline

The pseudoinverse of DoFSet coordinate axes

The pseudoinverse is useful for transforming from standard basis to this DoFSet's basis. A standard coordinate column-vector value, 'v_standard', can be represented in this DoFSet's space by:

v = inv_basis * v_standard

Definition at line 107 of file DoFSet.hh.

set_basis()

Eigen::MatrixXd CASM::DoFSetInfo::set_basis ( Eigen::Ref< const Eigen::MatrixXd > const &  _basis )

inline

Set the DoFSet coordinate axes

A particular DoFSet column-vector value, 'v', can be represented in the standard coordinate space by:

v_standard = basis * v

Note:

• The basis is not required to be full rank (i.e. basis.cols() < basis().rows() is valid). This allows DoF values to be restricted to to a subspace of the standard values.
• Caches the pseudoinverse (which is used for symmetry analysis, among other things)

Definition at line 88 of file DoFSet.hh.

set_symrep_ID()

void CASM::DoFSetInfo::set_symrep_ID ( SymGroupRepID  _id )

inline

Sets SymGroupRepID.

Definition at line 58 of file DoFSet.hh.

symrep_ID()

SymGroupRepID const& CASM::DoFSetInfo::symrep_ID ( ) const

inline

Returns SymGroupRepID of associated DoFSet.

Definition at line 55 of file DoFSet.hh.

Member Data Documentation

m_basis

Eigen::MatrixXd CASM::DoFSetInfo::m_basis

private

Definition at line 114 of file DoFSet.hh.

m_inv_basis

Eigen::MatrixXd CASM::DoFSetInfo::m_inv_basis

private

Definition at line 115 of file DoFSet.hh.

m_symrep_ID

SymGroupRepID CASM::DoFSetInfo::m_symrep_ID

private

Definition at line 113 of file DoFSet.hh.

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

• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/basis_set/DoFSet.hh