#include <ConfigDoFValues.hh>

Inheritance diagram for CASM::LocalContinuousConfigDoFValues:

Detailed Description

Stores a matrix with local continuous DoF values

Notes:

Values are stored in a matrix of size rows=dim(), cols=n_vol()*n_sublat(),
- The value of dim() is the maximum, over all sublattices in the prim, of the site basis dimension for this type of DoF. In case the site basis dimension varies from site to site (for example, displacements are restricted to a 2d plane on some sites, but not others), the columns corresponding to sublattices with a basis dimension less than dim() have a tail of zeros which should not be modified.
Each column represents a site DoF value in the prim DoF basis
The prim DoF basis for each sublattice can be accessed by this->info()[b], where b is the sublattice index, b = column_index / this->n_vol()

See ConfigDoF documentation for more details on how DoF values are stored.

The matrix size is fixed at construction and attempts to change it, other than via a complete copy, will cause an exception to be thrown.

Definition at line 106 of file ConfigDoFValues.hh.

Public Types
typedef Eigen::MatrixXd	ValueType

typedef Eigen::MatrixXd &	Reference

typedef Eigen::MatrixXd const &	ConstReference

typedef Eigen::VectorXd	SiteValueType

typedef ValueType::ColXpr	SiteReference

typedef const ValueType::ConstColXpr	ConstSiteReference

typedef ValueType	SublatValueType

typedef Eigen::Block< ValueType >	SublatReference

typedef const Eigen::Block< const ValueType >	ConstSublatReference

Public Member Functions
	LocalContinuousConfigDoFValues (DoF::BasicTraits const &_traits, Index _n_sublat, Index _n_vol, std::vector< DoFSetInfo > const &_info)

Index	dim () const
	maximum DoF vector representation size (max of DoFSetInfo::dim()) More...

void	set_values (Eigen::Ref< const ValueType > const &_values)
	Access site DoF values (prim DoF basis, matrix representing all sites) More...

void	setZero ()
	Set DoF values to zero. More...

Eigen::MatrixXd const &	values () const
	Const access DoF values (prim DoF basis, matrix representing all sites) More...

void	from_standard_values (Eigen::Ref< const Eigen::MatrixXd > const &_standard_values)
	Set local DoF values from standard DoF values. More...

Eigen::MatrixXd	standard_values () const
	Get local DoF values as standard DoF values. More...

SiteReference	site_value (Index l)
	Access site DoF value vector. More...

ConstSiteReference	site_value (Index l) const
	Const access site DoF value vector. More...

SublatReference	sublat (Index b)
	Access matrix block of values for all sites on one sublattice. More...

ConstSublatReference	sublat (Index b) const
	Const access matrix block of values for all sites on one sublattice. More...

std::vector< DoFSetInfo > const &	info () const
	DoFSetInfo provides the basis and symmetry representations for `values` More...

std::string const &	type_name () const

Index	n_vol () const

Index	n_sublat () const

Static Public Member Functions
static Index	matrix_dim (std::vector< DoFSetInfo > const &_info)
	local continuous DoF values matrix has #rows == max( DoFSetInfo::dim() ) More...

Private Member Functions
void	_throw_if_invalid_size (Eigen::Ref< ValueType const > const &_values) const

Private Attributes
Index	m_dim

std::vector< DoFSetInfo >	m_info

ValueType	m_vals

DoFKey	m_type

Index	m_n_sublat

Index	m_n_vol

Member Typedef Documentation

◆ ConstReference

typedef Eigen::MatrixXd const& CASM::LocalContinuousConfigDoFValues::ConstReference

Definition at line 110 of file ConfigDoFValues.hh.

◆ ConstSiteReference

typedef const ValueType::ConstColXpr CASM::LocalContinuousConfigDoFValues::ConstSiteReference

Definition at line 114 of file ConfigDoFValues.hh.

◆ ConstSublatReference

typedef const Eigen::Block<const ValueType> CASM::LocalContinuousConfigDoFValues::ConstSublatReference

Definition at line 118 of file ConfigDoFValues.hh.

◆ Reference

typedef Eigen::MatrixXd& CASM::LocalContinuousConfigDoFValues::Reference

Definition at line 109 of file ConfigDoFValues.hh.

◆ SiteReference

typedef ValueType::ColXpr CASM::LocalContinuousConfigDoFValues::SiteReference

Definition at line 113 of file ConfigDoFValues.hh.

◆ SiteValueType

typedef Eigen::VectorXd CASM::LocalContinuousConfigDoFValues::SiteValueType

Definition at line 112 of file ConfigDoFValues.hh.

◆ SublatReference

typedef Eigen::Block<ValueType> CASM::LocalContinuousConfigDoFValues::SublatReference

Definition at line 117 of file ConfigDoFValues.hh.

◆ SublatValueType

typedef ValueType CASM::LocalContinuousConfigDoFValues::SublatValueType

Definition at line 116 of file ConfigDoFValues.hh.

◆ ValueType

typedef Eigen::MatrixXd CASM::LocalContinuousConfigDoFValues::ValueType

Definition at line 108 of file ConfigDoFValues.hh.

Constructor & Destructor Documentation

◆ LocalContinuousConfigDoFValues()

CASM::LocalContinuousConfigDoFValues::LocalContinuousConfigDoFValues	(	DoF::BasicTraits const &	_traits,
		Index	_n_sublat,
		Index	_n_vol,
		std::vector< DoFSetInfo > const &	_info
	)

Definition at line 85 of file ConfigDoFValues.cc.

Member Function Documentation

◆ _throw_if_invalid_size()

void CASM::LocalContinuousConfigDoFValues::_throw_if_invalid_size ( Eigen::Ref< ValueType const > const & _values ) const

private

Definition at line 226 of file ConfigDoFValues.cc.

◆ dim()

Index CASM::LocalContinuousConfigDoFValues::dim ( ) const

maximum DoF vector representation size (max of DoFSetInfo::dim())

Definition at line 96 of file ConfigDoFValues.cc.

◆ from_standard_values()

void CASM::LocalContinuousConfigDoFValues::from_standard_values ( Eigen::Ref< const Eigen::MatrixXd > const & _standard_values )

Set local DoF values from standard DoF values.

Set local DoF values from standard DoF values

Notes:

Standard DoF values are those expressed according to the standard DoF basis, i.e. coordinates whose values corrspond to AnisoValTraits::standard_var_names().

Definition at line 146 of file ConfigDoFValues.cc.

◆ info()

std::vector< DoFSetInfo > const & CASM::LocalContinuousConfigDoFValues::info ( ) const

DoFSetInfo provides the basis and symmetry representations for values

Definition at line 222 of file ConfigDoFValues.cc.

◆ matrix_dim()

Index CASM::LocalContinuousConfigDoFValues::matrix_dim ( std::vector< DoFSetInfo > const & _info )

static

local continuous DoF values matrix has #rows == max( DoFSetInfo::dim() )

Definition at line 76 of file ConfigDoFValues.cc.

◆ n_sublat()

Index CASM::ConfigDoFValues::n_sublat ( ) const

inherited

Definition at line 13 of file ConfigDoFValues.cc.

◆ n_vol()

Index CASM::ConfigDoFValues::n_vol ( ) const

inherited

Definition at line 11 of file ConfigDoFValues.cc.

◆ set_values()

void CASM::LocalContinuousConfigDoFValues::set_values ( Eigen::Ref< const ValueType > const & _values )

Access site DoF values (prim DoF basis, matrix representing all sites)

Notes:

Matrix of size:
- rows=dim() (the max, over all sublattices, prim DoF basis dimension)
- cols=n_vol()*n_sublat()
Each column represents a site DoF value in the prim DoF basis
The prim DoF basis can be accessed by this->info()[b].basis(), where b is the sublattice index, b = column_index / this->n_vol()
If the prim DoF basis dimension (this->info()[b].basis().cols()) is less than the standard DoF basis dimension, the matrix includes blocks of zeros for the corresponding sublattice.

Exceptions

std::runtime_error ("Invalid size in LocalContinuousConfigDoFValues...") if size is not valid

Definition at line 113 of file ConfigDoFValues.cc.

◆ setZero()

void CASM::LocalContinuousConfigDoFValues::setZero ( )

Set DoF values to zero.

Definition at line 120 of file ConfigDoFValues.cc.

◆ site_value() [1/2]

LocalContinuousConfigDoFValues::SiteReference CASM::LocalContinuousConfigDoFValues::site_value ( Index l )

Access site DoF value vector.

Access site DoF value vector

Note:

This is the vector of DoF values associated with a single site, in the prim DoF basis
If the prim DoF basis dimension for this site is less than dim(), this includes a tail of zeros (for rows >= this->info()[b].dim(), where b is the sublattice index for site_index l). The tail of zeros should not be modified.

Definition at line 191 of file ConfigDoFValues.cc.

◆ site_value() [2/2]

LocalContinuousConfigDoFValues::ConstSiteReference CASM::LocalContinuousConfigDoFValues::site_value ( Index l ) const

Const access site DoF value vector.

Const access site DoF value vector

Note:

This is the vector of DoF values associated with a single site, in the prim DoF basis
If the prim DoF basis dimension for this site is less than dim(), this includes a tail of zeros (for rows >= this->info()[b].dim(), where b is the sublattice index for site_index l). The tail of zeros should not be modified.

Definition at line 205 of file ConfigDoFValues.cc.

◆ standard_values()

Eigen::MatrixXd CASM::LocalContinuousConfigDoFValues::standard_values ( ) const

Get local DoF values as standard DoF values.

Get local DoF values as standard DoF values

Notes:

Standard DoF values are those expressed according to the standard DoF basis, i.e. coordinates whose values corrspond to AnisoValTraits::standard_var_names().

Definition at line 171 of file ConfigDoFValues.cc.

◆ sublat() [1/2]

LocalContinuousConfigDoFValues::SublatReference CASM::LocalContinuousConfigDoFValues::sublat ( Index b )

Access matrix block of values for all sites on one sublattice.

Definition at line 211 of file ConfigDoFValues.cc.

◆ sublat() [2/2]

LocalContinuousConfigDoFValues::ConstSublatReference CASM::LocalContinuousConfigDoFValues::sublat ( Index b ) const

Const access matrix block of values for all sites on one sublattice.

Definition at line 217 of file ConfigDoFValues.cc.

◆ type_name()

std::string const & CASM::ConfigDoFValues::type_name ( ) const

inherited

Definition at line 9 of file ConfigDoFValues.cc.

◆ values()

Eigen::MatrixXd const & CASM::LocalContinuousConfigDoFValues::values ( ) const

Const access DoF values (prim DoF basis, matrix representing all sites)

Notes:

Matrix of size rows=dim(), cols=n_vol()*n_sublat(),
- In case the site basis dimension varies from site to site (for example, displacements are restricted to a 2d plane on some sites, but not others), the value of dim() is the maximum site basis dimension for this DoF. The columns corresponding to sublattices with a smaller basis dimension than dim() have a tail of zeros which should not be modified.
Each column represents a site DoF value in the prim DoF basis
The prim DoF basis can be accessed by this->info()[b], where b is the sublattice index, b = column_index / this->n_vol()

Definition at line 136 of file ConfigDoFValues.cc.

Member Data Documentation

◆ m_dim

Index CASM::LocalContinuousConfigDoFValues::m_dim

private

Definition at line 164 of file ConfigDoFValues.hh.

◆ m_info

std::vector<DoFSetInfo> CASM::LocalContinuousConfigDoFValues::m_info

private

Definition at line 165 of file ConfigDoFValues.hh.

◆ m_n_sublat

Index CASM::ConfigDoFValues::m_n_sublat

privateinherited

Definition at line 21 of file ConfigDoFValues.hh.

◆ m_n_vol

Index CASM::ConfigDoFValues::m_n_vol

privateinherited

Definition at line 22 of file ConfigDoFValues.hh.

◆ m_type

DoFKey CASM::ConfigDoFValues::m_type

privateinherited

Definition at line 20 of file ConfigDoFValues.hh.

◆ m_vals

ValueType CASM::LocalContinuousConfigDoFValues::m_vals

private

Definition at line 166 of file ConfigDoFValues.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ ConstReference

◆ ConstSiteReference

◆ ConstSublatReference

◆ Reference

◆ SiteReference

◆ SiteValueType

◆ SublatReference

◆ SublatValueType

◆ ValueType

Constructor & Destructor Documentation

◆ LocalContinuousConfigDoFValues()

Member Function Documentation

◆ _throw_if_invalid_size()

◆ dim()

◆ from_standard_values()

◆ info()

◆ matrix_dim()

◆ n_sublat()

◆ n_vol()

◆ set_values()

◆ setZero()

◆ site_value() [1/2]

◆ site_value() [2/2]

◆ standard_values()

◆ sublat() [1/2]

◆ sublat() [2/2]

◆ type_name()

◆ values()

Member Data Documentation

◆ m_dim

◆ m_info

◆ m_n_sublat

◆ m_n_vol

◆ m_type

◆ m_vals