#include <Configuration.hh>

Inheritance diagram for CASM::Configuration:

Detailed Description

Configuration, a periodic perturbation of the infinite crystal within the DoF space of the prim

A Configuration represents a particular periodic perturbation of the infinite crystal within the space of allowed perturbations defined by the BasicStructure. Configuration has:

a Supercell, representing the translational periodicity of the perturbation
a ConfigDoF, representing the values of DoF (local discrete and local continuous) "within" global DoF.
calculated properties (std::map<std::string, MappedProperties>), the values of properties (i.e. energy, relaxation displacements, relaxation strain, etc.) that are dependent on the values of the DoF. Properties are stored in a map with key "calctype" to allow for different values of the properties depending on the calculation method.

Definition at line 74 of file Configuration.hh.

Public Types
typedef Base::MostDerived	MostDerived

Public Member Functions
	Configuration (std::shared_ptr< Supercell const > const &_supercell_ptr)

	Configuration (std::shared_ptr< Supercell const > const &_supercell_ptr, ConfigDoF const &_dof)

	Configuration (Supercell const &_supercell)
	Construct a default Configuration. More...

	Configuration (const Supercell &_supercell, const ConfigDoF &_dof)
	Construct a default Configuration. More...

const Supercell &	supercell () const
	Get the Supercell for this Configuration. More...

const Lattice &	ideal_lattice () const

Index	size () const
	Returns number of sites, NOT the number of primitives that fit in here. More...

UnitCellCoord	uccoord (Index site_l) const
	Get the UnitCellCoord for a given linear site index. More...

Index	linear_index (const UnitCellCoord &bijk) const
	Return the linear index corresponding to integral coordinates. More...

int	sublat (Index site_l) const
	Get the basis site index for a given linear linear site index. More...

const ConfigDoF &	configdof () const
	const Access the DoF More...

ConfigDoF &	configdof ()
	Access the DoF. More...

void	clear ()
	Clear all DoF. More...

void	init_occupation ()
	Set occupant variables to background structure. More...

void	set_occupation (Eigen::Ref< const Eigen::VectorXi > const &_occupation)
	Set occupant variables. More...

Eigen::VectorXi const &	occupation () const
	Occupant variables. More...

void	set_occ (Index site_l, int val)
	Set occupant variable on site l. More...

const int &	occ (Index site_l) const
	Occupant variable on site l. More...

const Molecule &	mol (Index site_l) const
	Molecule on site l. More...

bool	has_occupation () const
	True if Configuration has occupation DoF. More...

bool	operator< (const Configuration &B) const
	Clear occupation. More...

ConfigCompare	less () const

ConfigIsEquivalent	equal_to () const

bool	is_primitive () const
	Check if this is a primitive Configuration. More...

PermuteIterator	find_translation () const
	Returns a PermuteIterator corresponding to the first non-zero pure translation that maps the Configuration onto itself. More...

Configuration	primitive () const
	Return the primitive Configuration. More...

Configuration	in_canonical_supercell () const
	Returns the canonical form Configuration in the canonical Supercell. More...

std::vector< PermuteIterator >	factor_group () const
	Returns the subgroup of the Supercell factor group that leaves the Configuration unchanged. More...

std::vector< PermuteIterator >	invariant_subgroup () const
	Returns the subgroup of the Supercell factor group that leaves the Configuration unchanged. More...

bool	is_canonical () const

int	multiplicity () const
	Get symmetric multiplicity, excluding translations. More...

std::vector< PermuteIterator >	point_group () const
	Returns the point group that leaves the Configuration unchanged. More...

std::string	point_group_name () const
	Returns the point group that leaves the Configuration unchanged. More...

Configuration &	apply_sym (const PermuteIterator &it)
	Transform Configuration from PermuteIterator via this = permute_iterator *this. More...

std::vector< Eigen::VectorXd >	sublattice_composition () const

std::vector< Eigen::VectorXi >	sublat_num_each_molecule () const

Eigen::VectorXd	composition () const

Eigen::VectorXd	true_composition () const

Eigen::VectorXi	num_each_molecule () const

Eigen::VectorXd	param_composition () const
	Returns parametric composition, as calculated using PrimClex::param_comp. More...

Eigen::VectorXd	num_each_component () const

ConfigInsertResult	insert (bool primitive_only=false) const
	Insert this configuration (in primitive & canonical form) in the database. More...

std::vector< PermuteIterator >	invariant_subgroup () const
	Gives the subgroup of the supercell that leaves this configuration unchanged. More...

template<typename PermuteIteratorIt >
std::vector< PermuteIterator >	invariant_subgroup (PermuteIteratorIt begin, PermuteIteratorIt end) const
	Gives the subgroup of the supercell that leaves this configuration unchanged. More...

bool	is_canonical () const
	Determines if this Configuration is in canonical form. More...

template<typename PermuteIteratorIt >
bool	is_canonical (PermuteIteratorIt begin, PermuteIteratorIt end) const
	Determines if this Configuration is in canonical form. More...

bool	is_sym_equivalent (const MostDerived &B) const
	True if this and B have same canonical form. More...

template<typename PermuteIteratorIt >
bool	is_sym_equivalent (const MostDerived &B, PermuteIteratorIt begin, PermuteIteratorIt end) const
	True if this and B have same canonical form. More...

template<typename ConfigIterator >
ConfigIterator	find_sym_equivalent (const MostDerived &B, ConfigIterator obj_begin, ConfigIterator obj_end) const
	Find Config that has same canonical form. More...

template<typename ConfigIterator , typename PermuteIteratorIt >
ConfigIterator	find_sym_equivalent (ConfigIterator obj_begin, ConfigIterator obj_end, PermuteIteratorIt begin, PermuteIteratorIt end) const
	True if this and B have same canonical form. More...

template<typename PermuteIteratorIt >
bool	is_canonical (PermuteIteratorIt begin, PermuteIteratorIt end) const

MostDerived	canonical_form () const

template<typename PermuteIteratorIt >
MostDerived	canonical_form (PermuteIteratorIt begin, PermuteIteratorIt end) const

PermuteIterator	to_canonical () const

template<typename PermuteIteratorIt >
PermuteIterator	to_canonical (PermuteIteratorIt begin, PermuteIteratorIt end) const

PermuteIterator	from_canonical () const

template<typename PermuteIteratorIt >
PermuteIterator	from_canonical (PermuteIteratorIt begin, PermuteIteratorIt end) const

template<typename PermuteIteratorIt >
std::vector< PermuteIterator >	invariant_subgroup (PermuteIteratorIt begin, PermuteIteratorIt end) const

Static Public Member Functions
static Configuration	zeros (const std::shared_ptr< Supercell const > &_supercell_ptr)

static Configuration	zeros (const std::shared_ptr< Supercell const > &_supercell_ptr, double _tol)

static Configuration	zeros (Supercell const &_scel)

static Configuration	zeros (Supercell const &_scel, double _tol)

static std::pair< std::string, std::string >	split_name (std::string configname)
	Split configuration name string into scelname and config id. More...

Private Member Functions
std::string	generate_name_impl () const
	Returns a Configuration name. More...

bool	eq_impl (const Configuration &B) const
	operator== comparison of Configuration, via ConfigEqual More...

Private Attributes
Supercell const *	m_supercell
	Pointer to the Supercell for this Configuration. More...

std::shared_ptr< Supercell const >	m_supercell_ptr
	Used when constructing temporary Configuration in non-canonical Supercell. More...

ConfigDoF	m_configdof
	Degrees of Freedom. More...

Friends
struct	Comparisons< Calculable< CRTPBase< Configuration > > >

class	DB::Named< CRTPBase< Configuration > >

Member Typedef Documentation

◆ MostDerived

template<typename Base >

typedef Base::MostDerived CASM::ConfigCanonicalForm< Base >::MostDerived

inherited

Definition at line 138 of file HasCanonicalForm.hh.

Constructor & Destructor Documentation

◆ Configuration() [1/4]

CASM::Configuration::Configuration ( std::shared_ptr< Supercell const > const & _supercell_ptr )

explicit

Construct a default Configuration, with a shared Supercell

Note:

This is one of the preferred constructors for new code. It can be used when the Supercell is not stored in a Database<Supercell>. In the future, it will be used in that context also.
This Configuration does own its own Supercell, so the lifetime of the Supercell is guaranteed to exceed the lifetime of this Configuration

Definition at line 53 of file Configuration.cc.

◆ Configuration() [2/4]

CASM::Configuration::Configuration	(	std::shared_ptr< Supercell const > const &	_supercell_ptr,
		ConfigDoF const &	_dof
	)

explicit

Construct a default Configuration, with a shared Supercell

Note:

This is one of the preferred constructors for new code. It can be used when the Supercell is not stored in a Database<Supercell>. In the future, it will be used in that context also.
This Configuration does own its own Supercell, so the lifetime of the Supercell is guaranteed to exceed the lifetime of this Configuration

Definition at line 59 of file Configuration.cc.

◆ Configuration() [3/4]

CASM::Configuration::Configuration ( Supercell const & _supercell )

explicit

Construct a default Configuration.

Construct a default Configuration, with a pointer to a Supercell and

Note:

Whenever possible, this constructor should not be used in new code .
This constructor keeps a pointer to _supercell, whose lifetime must exceed the lifetime of this Configuration

Definition at line 79 of file Configuration.cc.

◆ Configuration() [4/4]

CASM::Configuration::Configuration	(	const Supercell &	_supercell,
		const ConfigDoF &	_dof
	)

explicit

Construct a default Configuration.

Construct a default Configuration

Note:

Whenever possible, this constructor should not be used in new code .
This constructor keeps a pointer to _supercell, whose lifetime must exceed the lifetime of this Configuration

Definition at line 84 of file Configuration.cc.

Member Function Documentation

◆ apply_sym()

Configuration & CASM::Configuration::apply_sym ( const PermuteIterator & it )

Transform Configuration from PermuteIterator via *this = permute_iterator * *this.

Definition at line 433 of file Configuration.cc.

◆ canonical_form() [1/2]

template<typename Base >

ConfigCanonicalForm< Base >::MostDerived CASM::ConfigCanonicalForm< Base >::canonical_form

inherited

Definition at line 217 of file HasCanonicalForm_impl.hh.

◆ canonical_form() [2/2]

template<typename Base >

template<typename PermuteIteratorIt >

ConfigCanonicalForm< Base >::MostDerived CASM::ConfigCanonicalForm< Base >::canonical_form	(	PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

Definition at line 272 of file HasCanonicalForm_impl.hh.

◆ clear()

void CASM::Configuration::clear ( )

Clear all DoF.

This will invalidate the Configuration's id

◆ composition()

Eigen::VectorXd CASM::Configuration::composition ( ) const

Returns composition, not counting vacancies composition[ molecule_type ]: molecule_type ordered as prim structure's xtal::struc_molecule_name(), with [Va]=0.0

get the total number of non-vacancy atoms

Definition at line 491 of file Configuration.cc.

◆ configdof() [1/2]

ConfigDoF& CASM::Configuration::configdof ( )

inline

Access the DoF.

This will invalidate the Configuration's id

Definition at line 185 of file Configuration.hh.

◆ configdof() [2/2]

const ConfigDoF& CASM::Configuration::configdof ( ) const

inline

const Access the DoF

Definition at line 180 of file Configuration.hh.

◆ eq_impl()

bool CASM::Configuration::eq_impl ( const Configuration & B ) const

private

operator== comparison of Configuration, via ConfigEqual

Must have the same Supercell
Checks that all DoF are the same, within tolerance

Definition at line 592 of file Configuration.cc.

◆ equal_to()

ConfigIsEquivalent CASM::Configuration::equal_to ( ) const

Definition at line 571 of file Configuration.cc.

◆ factor_group()

std::vector< PermuteIterator > CASM::Configuration::factor_group ( ) const

Returns the subgroup of the Supercell factor group that leaves the Configuration unchanged.

Definition at line 212 of file Configuration.cc.

◆ find_sym_equivalent() [1/2]

template<typename Base >

template<typename ConfigIterator , typename PermuteIteratorIt >

ConfigIterator CASM::ConfigCanonicalForm< Base >::find_sym_equivalent	(	ConfigIterator	obj_begin,
		ConfigIterator	obj_end,
		PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

True if this and B have same canonical form.

Definition at line 259 of file HasCanonicalForm_impl.hh.

◆ find_sym_equivalent() [2/2]

template<typename Base >

template<typename ConfigIterator >

ConfigIterator CASM::ConfigCanonicalForm< Base >::find_sym_equivalent	(	const MostDerived &	B,
		ConfigIterator	obj_begin,
		ConfigIterator	obj_end
	)		const

inherited

Find Config that has same canonical form.

Definition at line 199 of file HasCanonicalForm_impl.hh.

◆ find_translation()

PermuteIterator CASM::Configuration::find_translation ( ) const

Returns a PermuteIterator corresponding to the first non-zero pure translation that maps the Configuration onto itself.

If primitive, returns this->supercell().sym_info().translate_end()

Definition at line 126 of file Configuration.cc.

◆ from_canonical() [1/2]

template<typename Base >

PermuteIterator CASM::ConfigCanonicalForm< Base >::from_canonical

inherited

Definition at line 229 of file HasCanonicalForm_impl.hh.

◆ from_canonical() [2/2]

template<typename Base >

template<typename PermuteIteratorIt >

PermuteIterator CASM::ConfigCanonicalForm< Base >::from_canonical	(	PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

Definition at line 286 of file HasCanonicalForm_impl.hh.

◆ generate_name_impl()

std::string CASM::Configuration::generate_name_impl ( ) const

private

Returns a Configuration name.

For configurations in supercells equivalent to the canonical supercell: For canonical configurations:

CANON_CONFIG_NAME = $CANON_SCELNAME/$CONFIG_INDEX
The CANON_CONFIG is found in the config database by name. For non-canonical configurations:
NONCANON_CONFIG_NAME = $CANON_CONFIG_NAME.equiv.$FG_PERM.$TRANS_PERM
The CANON_CONFIG is found in the config database, then the FG_PERM-th factor_group permutation is applied, follwed by TRANS_PERM-th translation permutation. For all other configurations:
NONEQUIV_SCEL_CONFIG_NAME = $SCEL_NAME/super.$PRIM_FG_OP2.$NONCANON_CONFIG_NAME`
SCEL_NAME may be for a canonical equivalent or non canonical equivalent supercell, in which case it is represented by CANON_SCEL_NAME.$PRIM_FG_OP1
The NONCANON_CONFIG is constructed, PRIM_FG_OP2 is applied, and then the SCEL is filled
When generating the NONCANON_CONFIG_NAME, the primitive configuration is used

if 'id' is known

Definition at line 338 of file Configuration.cc.

◆ has_occupation()

bool CASM::Configuration::has_occupation ( ) const

inline

True if Configuration has occupation DoF.

Definition at line 274 of file Configuration.hh.

◆ ideal_lattice()

const Lattice & CASM::Configuration::ideal_lattice ( ) const

Definition at line 266 of file Configuration.cc.

◆ in_canonical_supercell()

Configuration CASM::Configuration::in_canonical_supercell ( ) const

Returns the canonical form Configuration in the canonical Supercell.

Canonical Supercell will be inserted in the PrimClex.db<Supercell>() if necessary
Prefer to use the standalone in_canonical_supercell directly

Definition at line 179 of file Configuration.cc.

◆ init_occupation()

void CASM::Configuration::init_occupation ( )

Set occupant variables to background structure.

This will invalidate the Configuration's id

Definition at line 101 of file Configuration.cc.

◆ insert()

ConfigInsertResult CASM::Configuration::insert ( bool primitive_only = false ) const

Insert this configuration (in primitive & canonical form) in the database.

Parameters

primitive_only If true, only the primitive Configuration is inserted.

By convention, the primitive canonical form of a configuration must always be saved in the config list.
Supercells are inserted in the Supercell database as necessary
If this is already known to be primitive & canonical, prefer to use PrimClex::db<Configuration>.insert(config) directly.
Prefer to use the standalone DB::make_canonical_and_insert directly

Definition at line 197 of file Configuration.cc.

◆ invariant_subgroup() [1/4]

std::vector< PermuteIterator > CASM::ConfigCanonicalForm< Base >::invariant_subgroup

Gives the subgroup of the supercell that leaves this configuration unchanged.

Definition at line 158 of file HasCanonicalForm_impl.hh.

◆ invariant_subgroup() [2/4]

std::vector< PermuteIterator > CASM::Configuration::invariant_subgroup ( ) const

Returns the subgroup of the Supercell factor group that leaves the Configuration unchanged.

Definition at line 218 of file Configuration.cc.

◆ invariant_subgroup() [3/4]

template<typename PermuteIteratorIt >

std::vector< PermuteIterator > CASM::ConfigCanonicalForm< Base >::invariant_subgroup ( typename PermuteIteratorIt )

Gives the subgroup of the supercell that leaves this configuration unchanged.

Definition at line 188 of file HasCanonicalForm_impl.hh.

◆ invariant_subgroup() [4/4]

template<typename Base >

template<typename PermuteIteratorIt >

std::vector< PermuteIterator > CASM::ConfigCanonicalForm< Base >::invariant_subgroup	(	PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

Definition at line 315 of file HasCanonicalForm_impl.hh.

◆ is_canonical() [1/4]

bool CASM::ConfigCanonicalForm< Base >::is_canonical

Determines if this Configuration is in canonical form.

Definition at line 150 of file HasCanonicalForm_impl.hh.

◆ is_canonical() [2/4]

bool CASM::Configuration::is_canonical ( ) const

Definition at line 230 of file Configuration.cc.

◆ is_canonical() [3/4]

template<typename PermuteIteratorIt >

bool CASM::ConfigCanonicalForm< Base >::is_canonical ( typename PermuteIteratorIt )

Determines if this Configuration is in canonical form.

Definition at line 173 of file HasCanonicalForm_impl.hh.

◆ is_canonical() [4/4]

template<typename Base >

template<typename PermuteIteratorIt >

bool CASM::ConfigCanonicalForm< Base >::is_canonical	(	PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

Definition at line 243 of file HasCanonicalForm_impl.hh.

◆ is_primitive()

bool CASM::Configuration::is_primitive ( ) const

Check if this is a primitive Configuration.

Definition at line 112 of file Configuration.cc.

◆ is_sym_equivalent() [1/2]

template<typename Base >

bool CASM::ConfigCanonicalForm< Base >::is_sym_equivalent ( const MostDerived & B ) const

inherited

True if this and B have same canonical form.

Definition at line 193 of file HasCanonicalForm_impl.hh.

◆ is_sym_equivalent() [2/2]

template<typename Base >

template<typename PermuteIteratorIt >

bool CASM::ConfigCanonicalForm< Base >::is_sym_equivalent	(	const MostDerived &	B,
		PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

True if this and B have same canonical form.

Definition at line 251 of file HasCanonicalForm_impl.hh.

◆ less()

ConfigCompare CASM::Configuration::less ( ) const

Definition at line 569 of file Configuration.cc.

◆ linear_index()

Index CASM::Configuration::linear_index ( const UnitCellCoord & bijk ) const

Return the linear index corresponding to integral coordinates.

Definition at line 408 of file Configuration.cc.

◆ mol()

const Molecule & CASM::Configuration::mol ( Index site_l ) const

Molecule on site l.

Equivalent to:

config.prim().basis()[ config.sublat(l) ].site_occupant[

config.occupation()[l]];

CASM::ConfigIO::config

ConfigIO::GenericConfigFormatter< jsonParser > config()

Definition: ConfigIO.cc:777

Definition at line 416 of file Configuration.cc.

◆ multiplicity()

int CASM::Configuration::multiplicity ( ) const

Get symmetric multiplicity, excluding translations.

equal to prim.factor_group().size() / this->factor_group().size()

Definition at line 423 of file Configuration.cc.

◆ num_each_component()

Eigen::VectorXd CASM::Configuration::num_each_component ( ) const

Returns num_each_component[ component_type] per prim cell, where 'component_type' is ordered as ParamComposition::components

Definition at line 541 of file Configuration.cc.

◆ num_each_molecule()

Eigen::VectorXi CASM::Configuration::num_each_molecule ( ) const

Returns num_each_molecule[ molecule_type], where 'molecule_type' is ordered as Structure::get_struc_molecule()

Returns num_each_molecule[ molecule_type], where 'molecule_type' is ordered as Structure::xtal::struc_molecule_name()

Definition at line 524 of file Configuration.cc.

◆ occ()

const int& CASM::Configuration::occ ( Index site_l ) const

inline

Occupant variable on site l.

The occupant on site l can be obtained from the occupation variable using:

Molecule on_site_l = config.prim().basis()[ config.sublat(l)

].site_occupant[config.occ(l)];

For a CASM project, the occupation variables will be ordered according to the occupant DoF in a "prim.json" file. This means that for the background structure, 'occupation' is all 0

Definition at line 262 of file Configuration.hh.

◆ occupation()

Eigen::VectorXi const& CASM::Configuration::occupation ( ) const

inline

Occupant variables.

With one value for each site in the Configuration, this std::vector describes which occupant is at each of the 'N' sites of the configuration. The occupant on site l can be obtained from the occupation variable using:

Molecule on_site_l = config.prim().basis()[ config.sublat(l)

].site_occupant[ config.occupation()[l]];

For a CASM project, the occupation variables will be ordered according to the occupant DoF in a "prim.json" file. This means that for the background structure, 'occupation' is all 0

Definition at line 236 of file Configuration.hh.

◆ operator<()

bool CASM::Configuration::operator< ( const Configuration & B ) const

Clear occupation.

This will invalidate the Configuration's id

Compare Configuration, via ConfigCompare

Must have the same Supercell

Definition at line 565 of file Configuration.cc.

◆ param_composition()

Eigen::VectorXd CASM::Configuration::param_composition ( ) const

Returns parametric composition, as calculated using PrimClex::param_comp.

Definition at line 529 of file Configuration.cc.

◆ point_group()

std::vector< PermuteIterator > CASM::Configuration::point_group ( ) const

Returns the point group that leaves the Configuration unchanged.

Definition at line 240 of file Configuration.cc.

◆ point_group_name()

std::string CASM::Configuration::point_group_name ( ) const

Returns the point group that leaves the Configuration unchanged.

Definition at line 253 of file Configuration.cc.

◆ primitive()

Configuration CASM::Configuration::primitive ( ) const

Return the primitive Configuration.

Return a primitive Configuration.

The result holds its own Supercell, so it must be considered only a temporary Configuration

Definition at line 141 of file Configuration.cc.

◆ set_occ()

void CASM::Configuration::set_occ	(	Index	site_l,
		int	val
	)

Set occupant variable on site l.

The occupant on site l can be obtained from the occupation variable using:

Molecule on_site_l = config.prim().basis()[ config.sublat(l)

].site_occupant[config.occ(l)];

For a CASM project, the occupation variables will be ordered according to the occupant DoF in a "prim.json" file. This means that for the background structure, 'occupation' is all 0
No check is performed as to whether val is in the correct range
This will invalidate the Configuration's id

Definition at line 106 of file Configuration.cc.

◆ set_occupation()

void CASM::Configuration::set_occupation ( Eigen::Ref< const Eigen::VectorXi > const & _occupation )

inline

Set occupant variables.

With one value for each site in the Configuration, this std::vector describes which occupant is at each of the 'N' sites of the configuration. The occupant on site l can be obtained from the occupation variable using:

Molecule on_site_l = config.prim().basis()[ config.sublat(l)

].site_occupant[ config.occupation()[l]];

For a CASM project, the occupation variables will be ordered according to the occupant DoF in a "prim.json" file. This means that for the background structure, 'occupation' is all 0
This will invalidate the Configuration's id

Exceptions

If

Definition at line 220 of file Configuration.hh.

◆ size()

Index CASM::Configuration::size ( ) const

Returns number of sites, NOT the number of primitives that fit in here.

Definition at line 400 of file Configuration.cc.

◆ split_name()

std::pair< std::string, std::string > CASM::Configuration::split_name ( std::string configname )

static

Split configuration name string into scelname and config id.

Definition at line 575 of file Configuration.cc.

◆ sublat()

int CASM::Configuration::sublat ( Index site_l ) const

Get the basis site index for a given linear linear site index.

Definition at line 412 of file Configuration.cc.

◆ sublat_num_each_molecule()

std::vector< Eigen::VectorXi > CASM::Configuration::sublat_num_each_molecule ( ) const

Returns number of each molecule by sublattice: sublat_num_each_molecule[ prim basis site / sublattice ][ molecule_type] molucule_type is ordered as in the Prim structure's site_occupant list for that basis site

Definition at line 470 of file Configuration.cc.

◆ sublattice_composition()

std::vector< Eigen::VectorXd > CASM::Configuration::sublattice_composition ( ) const

Returns composition on each sublattice: sublat_comp[ prim basis site / sublattice][ molecule_type] molucule_type is ordered as in the Prim structure's site_occupant list for that basis site (includes vacancies)

Definition at line 447 of file Configuration.cc.

◆ supercell()

const Supercell & CASM::Configuration::supercell ( ) const

Get the Supercell for this Configuration.

Definition at line 402 of file Configuration.cc.

◆ to_canonical() [1/2]

template<typename Base >

PermuteIterator CASM::ConfigCanonicalForm< Base >::to_canonical

inherited

Definition at line 223 of file HasCanonicalForm_impl.hh.

◆ to_canonical() [2/2]

template<typename Base >

template<typename PermuteIteratorIt >

PermuteIterator CASM::ConfigCanonicalForm< Base >::to_canonical	(	PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

inherited

Definition at line 279 of file HasCanonicalForm_impl.hh.

◆ true_composition()

Eigen::VectorXd CASM::Configuration::true_composition ( ) const

Returns composition, including vacancies composition[ molecule_type ]: molecule_type ordered as prim structure's xtal::struc_molecule_name()

Definition at line 518 of file Configuration.cc.

◆ uccoord()

UnitCellCoord CASM::Configuration::uccoord ( Index site_l ) const

Get the UnitCellCoord for a given linear site index.

Definition at line 404 of file Configuration.cc.

◆ zeros() [1/4]

Configuration CASM::Configuration::zeros ( const std::shared_ptr< Supercell const > & _supercell_ptr )

static

Build a Configuration sized to _supercell with all fields initialized and set to zero

Definition at line 66 of file Configuration.cc.

◆ zeros() [2/4]

Configuration CASM::Configuration::zeros	(	const std::shared_ptr< Supercell const > &	_supercell_ptr,
		double	_tol
	)

static

Build a Configuration sized to _supercell with all fields initialized and set to zero

Definition at line 71 of file Configuration.cc.

◆ zeros() [3/4]

Configuration CASM::Configuration::zeros ( Supercell const & _scel )

static

Build a Configuration sized to _scel with all fields initialized and set to zero

Note:

Whenever possible, this constructor should not be used in new code .

Definition at line 88 of file Configuration.cc.

◆ zeros() [4/4]

Configuration CASM::Configuration::zeros	(	Supercell const &	_scel,
		double	_tol
	)

static

Build a Configuration sized to _scel with all fields initialized and set to zero

Note:

Whenever possible, this constructor should not be used in new code .

Definition at line 92 of file Configuration.cc.

Friends And Related Function Documentation

◆ Comparisons< Calculable< CRTPBase< Configuration > > >

friend struct Comparisons< Calculable< CRTPBase< Configuration > > >

friend

Definition at line 384 of file Configuration.hh.

◆ DB::Named< CRTPBase< Configuration > >

friend class DB::Named< CRTPBase< Configuration > >

friend

Definition at line 384 of file Configuration.hh.

Member Data Documentation

◆ m_configdof

ConfigDoF CASM::Configuration::m_configdof

private

Degrees of Freedom.

Definition at line 405 of file Configuration.hh.

◆ m_supercell

Supercell const* CASM::Configuration::m_supercell

private

Pointer to the Supercell for this Configuration.

Definition at line 399 of file Configuration.hh.

◆ m_supercell_ptr

std::shared_ptr<Supercell const> CASM::Configuration::m_supercell_ptr

private

Used when constructing temporary Configuration in non-canonical Supercell.

Definition at line 402 of file Configuration.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Friends

Member Typedef Documentation

◆ MostDerived

Constructor & Destructor Documentation

◆ Configuration() [1/4]

◆ Configuration() [2/4]

◆ Configuration() [3/4]

◆ Configuration() [4/4]

Member Function Documentation

◆ apply_sym()

◆ canonical_form() [1/2]

◆ canonical_form() [2/2]

◆ clear()

◆ composition()

◆ configdof() [1/2]

◆ configdof() [2/2]

◆ eq_impl()

◆ equal_to()

◆ factor_group()

◆ find_sym_equivalent() [1/2]

◆ find_sym_equivalent() [2/2]

◆ find_translation()

◆ from_canonical() [1/2]

◆ from_canonical() [2/2]

◆ generate_name_impl()

◆ has_occupation()

◆ ideal_lattice()

◆ in_canonical_supercell()

◆ init_occupation()

◆ insert()

◆ invariant_subgroup() [1/4]

◆ invariant_subgroup() [2/4]

◆ invariant_subgroup() [3/4]

◆ invariant_subgroup() [4/4]

◆ is_canonical() [1/4]

◆ is_canonical() [2/4]

◆ is_canonical() [3/4]

◆ is_canonical() [4/4]

◆ is_primitive()

◆ is_sym_equivalent() [1/2]

◆ is_sym_equivalent() [2/2]

◆ less()

◆ linear_index()

◆ mol()

◆ multiplicity()

◆ num_each_component()

◆ num_each_molecule()

◆ occ()

◆ occupation()

◆ operator<()

◆ param_composition()

◆ point_group()

◆ point_group_name()

◆ primitive()

◆ set_occ()

◆ set_occupation()

◆ size()

◆ split_name()

◆ sublat()

◆ sublat_num_each_molecule()

◆ sublattice_composition()

◆ supercell()

◆ to_canonical() [1/2]

◆ to_canonical() [2/2]

◆ true_composition()

◆ uccoord()

◆ zeros() [1/4]

◆ zeros() [2/4]

◆ zeros() [3/4]

◆ zeros() [4/4]

Friends And Related Function Documentation

◆ Comparisons< Calculable< CRTPBase< Configuration > > >

◆ DB::Named< CRTPBase< Configuration > >

Member Data Documentation