#include <ConfigDoF.hh>

Detailed Description

A container class for the different degrees of freedom a Configuration might have.

Contains an id, an Array<int> that tells you the current occupant of each site, an Eigen::MatrixXd that tells you the displacements at each site, and a LatticeStrain that tells you the strain of the Configuration. Everything is public.

Definition at line 27 of file ConfigDoF.hh.

Public Types
typedef Eigen::MatrixXd	displacement_matrix_t

typedef displacement_matrix_t::ColXpr	displacement_t

typedef displacement_matrix_t::ConstColXpr	const_displacement_t

Public Member Functions
EIGEN_MAKE_ALIGNED_OPERATOR_NEW	ConfigDoF (Index N=0, double _tol=TOL)
	fixes alignment of m_deformation More...

	ConfigDoF (const Array< int > &_occupation, double _tol=TOL)
	Initialize with explicit occupation. More...

	ConfigDoF (const Array< int > &_occupation, const Eigen::MatrixXd &_displacement, const Eigen::Matrix3d &_deformation, double _tol=TOL)
	Initialize with explicit properties. More...

Index	size () const
	* ACCESSORS * More...

double	tol () const

int &	occ (Index i)

const int &	occ (Index i) const

const Array< int > &	occupation () const

displacement_t	disp (Index i)

const_displacement_t	disp (Index i) const

const displacement_matrix_t &	displacement () const

const Eigen::Matrix3d &	deformation () const

const double &	F (Index i, Index j) const

double &	F (Index i, Index j)

bool	has_deformation () const

bool	has_displacement () const

bool	has_occupation () const

void	set_occupation (const Array< int > &_occupation)

void	set_displacement (const displacement_matrix_t &_displacement)

void	set_deformation (const Eigen::Matrix3d &_deformation)
	set_deformation sets ConfigDoF::has_deformation() to true More...

void	clear ()

void	clear_occupation ()

void	clear_displacement ()

void	clear_deformation ()

void	swap (ConfigDoF &RHS)

jsonParser &	to_json (jsonParser &json) const

void	from_json (const jsonParser &json)

Private Member Functions
Array< int > &	_occupation ()

displacement_matrix_t &	_displacement ()

Eigen::Matrix3d &	_deformation ()

Private Attributes
Index	m_N
	Number of sites in the Configuration. More...

Array< int >	m_occupation
	With one value for each site in the Configuration, this Array describes which occupant is at each of the 'N' sites of the configuration. More...

displacement_matrix_t	m_displacement

Eigen::Matrix3d	m_deformation

bool	m_has_deformation

double	m_tol

Member Typedef Documentation

typedef displacement_matrix_t::ConstColXpr CASM::ConfigDoF::const_displacement_t

Definition at line 36 of file ConfigDoF.hh.

typedef Eigen::MatrixXd CASM::ConfigDoF::displacement_matrix_t

Definition at line 32 of file ConfigDoF.hh.

typedef displacement_matrix_t::ColXpr CASM::ConfigDoF::displacement_t

Definition at line 35 of file ConfigDoF.hh.

Constructor & Destructor Documentation

CASM::ConfigDoF::ConfigDoF	(	Index	N = `0`,
		double	_tol = `TOL`
	)

fixes alignment of m_deformation

Initialize with number of sites – defaults to zero

Definition at line 13 of file ConfigDoF.cc.

CASM::ConfigDoF::ConfigDoF	(	const Array< int > &	_occupation,
		double	_tol = `TOL`
	)

Initialize with explicit occupation.

Definition at line 23 of file ConfigDoF.cc.

CASM::ConfigDoF::ConfigDoF	(	const Array< int > &	_occupation,
		const Eigen::MatrixXd &	_displacement,
		const Eigen::Matrix3d &	_deformation,
		double	_tol = `TOL`
	)

Initialize with explicit properties.

Definition at line 33 of file ConfigDoF.cc.

Member Function Documentation

Eigen::Matrix3d& CASM::ConfigDoF::_deformation ( )

inlineprivate

Definition at line 170 of file ConfigDoF.hh.

displacement_matrix_t& CASM::ConfigDoF::_displacement ( )

inlineprivate

Definition at line 166 of file ConfigDoF.hh.

Array<int>& CASM::ConfigDoF::_occupation ( )

inlineprivate

Definition at line 162 of file ConfigDoF.hh.

void CASM::ConfigDoF::clear ( )

Definition at line 51 of file ConfigDoF.cc.

void CASM::ConfigDoF::clear_deformation ( )

Definition at line 66 of file ConfigDoF.cc.

void CASM::ConfigDoF::clear_displacement ( )

Definition at line 62 of file ConfigDoF.cc.

void CASM::ConfigDoF::clear_occupation ( )

Definition at line 58 of file ConfigDoF.cc.

const Eigen::Matrix3d& CASM::ConfigDoF::deformation ( ) const

inline

Definition at line 85 of file ConfigDoF.hh.

displacement_t CASM::ConfigDoF::disp ( Index i )

inline

Definition at line 73 of file ConfigDoF.hh.

const_displacement_t CASM::ConfigDoF::disp ( Index i ) const

inline

Definition at line 77 of file ConfigDoF.hh.

const displacement_matrix_t& CASM::ConfigDoF::displacement ( ) const

inline

Definition at line 81 of file ConfigDoF.hh.

const double& CASM::ConfigDoF::F	(	Index	i,
		Index	j
	)		const

inline

Definition at line 89 of file ConfigDoF.hh.

double& CASM::ConfigDoF::F	(	Index	i,
		Index	j
	)

inline

Definition at line 93 of file ConfigDoF.hh.

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

Definition at line 139 of file ConfigDoF.cc.

bool CASM::ConfigDoF::has_deformation ( ) const

inline

Definition at line 98 of file ConfigDoF.hh.

bool CASM::ConfigDoF::has_displacement ( ) const

inline

Definition at line 102 of file ConfigDoF.hh.

bool CASM::ConfigDoF::has_occupation ( ) const

inline

Definition at line 106 of file ConfigDoF.hh.

int& CASM::ConfigDoF::occ ( Index i )

inline

Definition at line 61 of file ConfigDoF.hh.

const int& CASM::ConfigDoF::occ ( Index i ) const

inline

Definition at line 65 of file ConfigDoF.hh.

const Array<int>& CASM::ConfigDoF::occupation ( ) const

inline

Definition at line 69 of file ConfigDoF.hh.

void CASM::ConfigDoF::set_deformation ( const Eigen::Matrix3d & _deformation )

set_deformation sets ConfigDoF::has_deformation() to true

Definition at line 119 of file ConfigDoF.cc.

void CASM::ConfigDoF::set_displacement ( const displacement_matrix_t & _displacement )

set_displacement ensures that ConfigDoF::size() is compatible with _displacement.cols() (i.e., number of sites) or if ConfigDoF::size()==0, sets ConfigDoF::size() to _displacement.cols()

Definition at line 102 of file ConfigDoF.cc.

void CASM::ConfigDoF::set_occupation ( const Array< int > & _occupation )

set_occupation ensures that ConfigDoF::size() is compatible with _occupation.size() or if ConfigDoF::size()==0, sets ConfigDoF::size() to _occupation.size()

Definition at line 84 of file ConfigDoF.cc.

Index CASM::ConfigDoF::size ( ) const

inline

*** ACCESSORS ***

Definition at line 53 of file ConfigDoF.hh.

void CASM::ConfigDoF::swap ( ConfigDoF & RHS )

Definition at line 73 of file ConfigDoF.cc.

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

Definition at line 126 of file ConfigDoF.cc.

double CASM::ConfigDoF::tol ( ) const

inline

Definition at line 57 of file ConfigDoF.hh.

Member Data Documentation

Eigen::Matrix3d CASM::ConfigDoF::m_deformation

private

Describes possible strains that may have been applied to the Configuration – This is the matrix that relates the reference lattice vectors to the deformed lattice vectors via L_deformed = m_deformation * L_reference – (L is a 3x3 matrix whose columns are the lattice vectors)

Definition at line 152 of file ConfigDoF.hh.

displacement_matrix_t CASM::ConfigDoF::m_displacement

private

A VectorXd for each site in the Configuration to describe displacements condensed in matrix form – This a 3xN matrix whose columns are the displacement of each of the N sites of the configuration

Definition at line 148 of file ConfigDoF.hh.

bool CASM::ConfigDoF::m_has_deformation

private

Definition at line 154 of file ConfigDoF.hh.

Index CASM::ConfigDoF::m_N

private

Number of sites in the Configuration.

Definition at line 141 of file ConfigDoF.hh.

Array<int> CASM::ConfigDoF::m_occupation

private

With one value for each site in the Configuration, this Array describes which occupant is at each of the 'N' sites of the configuration.

Definition at line 144 of file ConfigDoF.hh.

double CASM::ConfigDoF::m_tol

mutableprivate

Tolerance used for transformation to canonical form – used also for comparisons, since Since comparisons are only meaningful to within the tolerance used for finding the canonical form (This is relevant only for displacement and deformation degrees of freedom

Definition at line 159 of file ConfigDoF.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ConfigDoF.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clex/ConfigDoF.cc

Detailed Description

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation