#include <ConfigIO.hh>

Inheritance diagram for CASM::ConfigIO::Clex:

Detailed Description

Returns predicted formation energy.

Returns predicted formation energy (only formation energy for now)

Definition at line 385 of file ConfigIO.hh.

Public Types
typedef DataObject	DataObject

typedef long	difference_type

typedef DataFormatterDictionary< DataObject, BaseDatumFormatter< DataObject > >	DictType

Public Member Functions
	Clex ()

	Clex (const Clexulator &clexulator, const ECIContainer &eci, const Norm< Configuration > &norm)
	Construct with Clexulator, ECI, and either 'formation_energy' or 'formation_energy_per_species'. More...

double	evaluate (const Configuration &config) const override
	Returns the atom fraction. More...

std::unique_ptr< Clex >	clone () const
	Clone using copy constructor. More...

bool	init (const Configuration &_tmplt) const override
	If not yet initialized, use the global clexulator and eci from the PrimClex. More...

bool	parse_args (const std::string &args) override
	Expects 'clex', 'clex(formation_energy)', or 'clex(formation_energy_per_species)'. More...

std::string	short_header (const Configuration &_tmplt) const override
	Short header returns: 'clex(formation_energy)', 'clex(formation_energy_per_species)', etc. More...

virtual ValueType	operator() (const DataObject &obj) const
	Return requested data from obj, throwing std::runtime_error if not valid. More...

virtual ValueType	evaluate (const DataObject &obj) const =0

virtual void	inject (const DataObject &_data_obj, DataStream &_stream, Index pass_index=0) const override
	Default implementation injects each element, via operator<<. More...

virtual void	print (const DataObject &_data_obj, std::ostream &_stream, Index pass_index=0) const override
	Default implementation prints each element in a column, via operator<<. More...

virtual jsonParser &	to_json (const DataObject &_data_obj, jsonParser &json) const override
	Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&) More...

const std::string &	name () const
	Returns a name for the formatter, which becomes the tag used for parsing. More...

const std::string &	description () const
	Returns a short description of the formatter and its allowed arguments (if any). This description is used to automatically generate help screens. More...

virtual DatumFormatterClass	type () const

const DictType &	home () const
	const Access the dictionary containing this formatter, set during DictType::lookup More...

void	set_home (const DictType &home) const
	Set the dictionary containing this formatter, set during DictType::lookup. More...

virtual bool	init (const DataObject &_template_obj) const
	Perform all initialization steps using _template_obj. Returns true if initialization is successful and false if _template_obj has insufficient data to complete initialization. More...

virtual bool	validate (const DataObject &_data_obj) const
	Returns true if _data_obj has valid values for requested data. More...

virtual std::vector< std::string >	col_header (const DataObject &_template_obj) const
	Returns a header string for each scalar produced by the formatter parsing the entries in the col_header should reproduce the exact query described by the formatter. Ex: "clex(formation_energy)" or "comp(a)", "comp(c)". More...

virtual std::string	long_header (const DataObject &_template_obj) const
	Returns a long expression for each scalar produced by the formatter parsing the long_header should reproduce the exact query described by the formatter Ex: "clex(formation_energy)" or "comp(a) comp(c)". More...

virtual std::string	short_header (const DataObject &_template_obj) const
	Returns a short expression for the formatter parsing the short_header should allow the formatter to be recreated (but the short header does not specify a subset of the elements) Ex: "clex(formation_energy)" or "comp". More...

virtual Index	num_passes (const DataObject &_data_obj) const

Static Public Attributes
static const std::string	Name = "clex"

static const std::string	Desc

Protected Types
typedef multivector< Index >::X< 2 >	IndexContainer

Protected Member Functions
void	_parse_index_expression (const std::string &_expr)

void	_add_rule (const std::vector< Index > &new_rule) const

const IndexContainer &	_index_rules () const

Private Member Functions
double	_norm (const Configuration &config) const
	Returns the normalization. More...

Clex *	_clone () const override
	Clone using copy constructor. More...

Private Attributes
std::string	m_clex_name

Clexulator	m_clexulator

ECIContainer	m_eci

notstd::cloneable_ptr< Norm< Configuration > >	m_norm

std::string	m_name

std::string	m_description

IndexContainer	m_index_rules

const DictType *	m_home

Member Typedef Documentation

◆ DataObject

typedef DataObject CASM::BaseDatumFormatter< DataObject >::DataObject

inherited

Definition at line 334 of file DataFormatter.hh.

◆ DictType

typedef DataFormatterDictionary<DataObject, BaseDatumFormatter<DataObject> > CASM::BaseDatumFormatter< DataObject >::DictType

inherited

Definition at line 337 of file DataFormatter.hh.

◆ difference_type

typedef long CASM::BaseDatumFormatter< DataObject >::difference_type

inherited

Definition at line 335 of file DataFormatter.hh.

◆ IndexContainer

typedef multivector<Index>::X<2> CASM::BaseDatumFormatter< DataObject >::IndexContainer

protectedinherited

Definition at line 459 of file DataFormatter.hh.

Constructor & Destructor Documentation

◆ Clex() [1/2]

CASM::ConfigIO::Clex::Clex ( )

Definition at line 476 of file ConfigIO.cc.

◆ Clex() [2/2]

CASM::ConfigIO::Clex::Clex	(	const Clexulator &	clexulator,
		const ECIContainer &	eci,
		const Norm< Configuration > &	norm
	)

Construct with Clexulator, ECI, and either 'formation_energy' or 'formation_energy_per_species'.

Definition at line 478 of file ConfigIO.cc.

Member Function Documentation

◆ _add_rule()

void CASM::BaseDatumFormatter< DataObject >::_add_rule ( const std::vector< Index > & new_rule ) const

inlineprotectedinherited

Definition at line 472 of file DataFormatter.hh.

◆ _clone()

Clex * CASM::ConfigIO::Clex::_clone ( ) const

overrideprivatevirtual

Clone using copy constructor.

Implements CASM::BaseValueFormatter< ValueType, DataObject >.

Definition at line 556 of file ConfigIO.cc.

◆ _index_rules()

const IndexContainer& CASM::BaseDatumFormatter< DataObject >::_index_rules ( ) const

inlineprotectedinherited

Definition at line 476 of file DataFormatter.hh.

◆ _norm()

double CASM::ConfigIO::Clex::_norm ( const Configuration & config ) const

private

Returns the normalization.

Definition at line 551 of file ConfigIO.cc.

◆ _parse_index_expression()

void CASM::BaseDatumFormatter< DataObject >::_parse_index_expression ( const std::string & _expr )

protectedinherited

Derived DatumFormatters have some optional functionality for parsing index expressions in order to make it easy to handle ranges such as:

formatter_name(3,4:8)

in which case, DerivedDatumFormatter::parse_args() is called with the string "3,4:8" by dispatching that string to BaseDatumFormatter::_parse_index_expression(), m_index_rules will be populated with {{3,4},{3,5},{3,6},{3,7},{3,8}}

Definition at line 470 of file DataFormatter_impl.hh.

◆ clone()

std::unique_ptr< Clex > CASM::ConfigIO::Clex::clone ( ) const

Clone using copy constructor.

Definition at line 491 of file ConfigIO.cc.

◆ col_header()

virtual std::vector<std::string> CASM::BaseDatumFormatter< DataObject >::col_header ( const DataObject & _template_obj ) const

inlinevirtualinherited

Returns a header string for each scalar produced by the formatter parsing the entries in the col_header should reproduce the exact query described by the formatter. Ex: "clex(formation_energy)" or "comp(a)", "comp(c)".

Default uses short_header

Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 389 of file DataFormatter.hh.

◆ description()

const std::string& CASM::BaseDatumFormatter< DataObject >::description ( ) const

inlineinherited

Returns a short description of the formatter and its allowed arguments (if any). This description is used to automatically generate help screens.

Definition at line 352 of file DataFormatter.hh.

◆ evaluate() [1/2]

double CASM::ConfigIO::Clex::evaluate ( const Configuration & config ) const

override

Returns the atom fraction.

Definition at line 486 of file ConfigIO.cc.

◆ evaluate() [2/2]

template<typename ValueType , typename DataObject >

virtual ValueType CASM::BaseValueFormatter< ValueType, DataObject >::evaluate ( const DataObject & obj ) const

pure virtualinherited

Implemented in CASM::Generic2DDatumFormatter< Container, DataObject >, CASM::Generic1DDatumFormatter< Container, DataObject >, and CASM::GenericDatumFormatter< ValueType, DataObject >.

◆ home()

const DictType& CASM::BaseDatumFormatter< DataObject >::home ( ) const

inlineinherited

const Access the dictionary containing this formatter, set during DictType::lookup

Definition at line 360 of file DataFormatter.hh.

◆ init() [1/2]

bool CASM::ConfigIO::Clex::init ( const Configuration & _tmplt ) const

override

If not yet initialized, use the global clexulator and eci from the PrimClex.

If not yet initialized, use the default cluster expansion from the PrimClex.

Definition at line 497 of file ConfigIO.cc.

◆ init() [2/2]

virtual bool CASM::BaseDatumFormatter< DataObject >::init ( const DataObject & _template_obj ) const

inlinevirtualinherited

Perform all initialization steps using _template_obj. Returns true if initialization is successful and false if _template_obj has insufficient data to complete initialization.

Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 376 of file DataFormatter.hh.

◆ inject()

template<typename ValueType , typename DataObject >

virtual void CASM::BaseValueFormatter< ValueType, DataObject >::inject	(	const DataObject &	_data_obj,
		DataStream &	_stream,
		Index	pass_index = `0`
	)		const

inlineoverridevirtualinherited

Default implementation injects each element, via operator<<.

sets DataStream::failbit if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::Base1DDatumFormatter< Container, DataObject >.

Definition at line 821 of file DataFormatterTools.hh.

◆ long_header()

virtual std::string CASM::BaseDatumFormatter< DataObject >::long_header ( const DataObject & _template_obj ) const

inlinevirtualinherited

Returns a long expression for each scalar produced by the formatter parsing the long_header should reproduce the exact query described by the formatter Ex: "clex(formation_energy)" or "comp(a) comp(c)".

Default uses col_header

Definition at line 399 of file DataFormatter.hh.

◆ name()

const std::string& CASM::BaseDatumFormatter< DataObject >::name ( ) const

inlineinherited

Returns a name for the formatter, which becomes the tag used for parsing.

Definition at line 347 of file DataFormatter.hh.

◆ num_passes()

virtual Index CASM::BaseDatumFormatter< DataObject >::num_passes ( const DataObject & _data_obj ) const

inlinevirtualinherited

If data must be printed on multiple rows, returns number of rows needed to output all data from _data_obj DataFormatter class will subsequently pass over _data_obj multiple times to complete printing (if necessary)

Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 424 of file DataFormatter.hh.

◆ operator()()

template<typename ValueType , typename DataObject >

virtual ValueType CASM::BaseValueFormatter< ValueType, DataObject >::operator() ( const DataObject & obj ) const

inlinevirtualinherited

Return requested data from obj, throwing std::runtime_error if not valid.

Definition at line 803 of file DataFormatterTools.hh.

◆ parse_args()

bool CASM::ConfigIO::Clex::parse_args ( const std::string & args )

overridevirtual

Expects 'clex', 'clex(formation_energy)', or 'clex(formation_energy_per_species)'.

Expects 'clex', 'clex(formation_energy)', or 'clex(formation_energy,per_species)'.

Reimplemented from CASM::BaseDatumFormatter< DataObject >.

Definition at line 518 of file ConfigIO.cc.

◆ print()

template<typename ValueType , typename DataObject >

virtual void CASM::BaseValueFormatter< ValueType, DataObject >::print	(	const DataObject &	_data_obj,
		std::ostream &	_stream,
		Index	pass_index = `0`
	)		const

inlineoverridevirtualinherited

Default implementation prints each element in a column, via operator<<.

Prints "unknown" if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::Base1DDatumFormatter< Container, DataObject >.

Definition at line 833 of file DataFormatterTools.hh.

◆ set_home()

void CASM::BaseDatumFormatter< DataObject >::set_home ( const DictType & home ) const

inlineinherited

Set the dictionary containing this formatter, set during DictType::lookup.

Definition at line 364 of file DataFormatter.hh.

◆ short_header() [1/2]

std::string CASM::ConfigIO::Clex::short_header ( const Configuration & _tmplt ) const

inlineoverride

Short header returns: 'clex(formation_energy)', 'clex(formation_energy_per_species)', etc.

Definition at line 421 of file ConfigIO.hh.

◆ short_header() [2/2]

virtual std::string CASM::BaseDatumFormatter< DataObject >::short_header ( const DataObject & _template_obj ) const

inlinevirtualinherited

Returns a short expression for the formatter parsing the short_header should allow the formatter to be recreated (but the short header does not specify a subset of the elements) Ex: "clex(formation_energy)" or "comp".

Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 417 of file DataFormatter.hh.

◆ to_json()

template<typename ValueType , typename DataObject >

virtual jsonParser& CASM::BaseValueFormatter< ValueType, DataObject >::to_json	(	const DataObject &	_data_obj,
		jsonParser &	json
	)		const

inlineoverridevirtualinherited

Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&)

Does nothing if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

Definition at line 847 of file DataFormatterTools.hh.

◆ type()

virtual DatumFormatterClass CASM::BaseDatumFormatter< DataObject >::type ( ) const

inlinevirtualinherited

Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 354 of file DataFormatter.hh.

◆ validate()

virtual bool CASM::BaseDatumFormatter< DataObject >::validate ( const DataObject & _data_obj ) const

inlinevirtualinherited

Returns true if _data_obj has valid values for requested data.

Default implementation always returns true

Reimplemented in CASM::Generic2DDatumFormatter< Container, DataObject >, CASM::Generic1DDatumFormatter< Container, DataObject >, CASM::GenericDatumFormatter< ValueType, DataObject >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 381 of file DataFormatter.hh.

Member Data Documentation

◆ Desc

const std::string CASM::ConfigIO::Clex::Desc

static

Initial value:

=
    "Predicted property value."
    " Accepts arguments ($clex_name,$norm)."
    " ($clex_name is a cluster expansion name as listed by 'casm settings -l', "
    "default=the default clex)"
    " ($norm is the normalization, either 'per_species', or 'per_unitcell' "
    "<--default)"

Definition at line 389 of file ConfigIO.hh.

◆ m_clex_name

std::string CASM::ConfigIO::Clex::m_clex_name

mutableprivate

Definition at line 432 of file ConfigIO.hh.

◆ m_clexulator

Clexulator CASM::ConfigIO::Clex::m_clexulator

mutableprivate

Definition at line 433 of file ConfigIO.hh.

◆ m_description

std::string CASM::BaseDatumFormatter< DataObject >::m_description

privateinherited

Definition at line 486 of file DataFormatter.hh.

◆ m_eci

ECIContainer CASM::ConfigIO::Clex::m_eci

mutableprivate

Definition at line 434 of file ConfigIO.hh.

◆ m_home

const DictType* CASM::BaseDatumFormatter< DataObject >::m_home

mutableprivateinherited

Definition at line 488 of file DataFormatter.hh.

◆ m_index_rules

IndexContainer CASM::BaseDatumFormatter< DataObject >::m_index_rules

mutableprivateinherited

Definition at line 487 of file DataFormatter.hh.

◆ m_name

std::string CASM::BaseDatumFormatter< DataObject >::m_name

privateinherited

{ return notstd::make_unique<DerivedDatumFormatter>(*this);}

Definition at line 485 of file DataFormatter.hh.

◆ m_norm

notstd::cloneable_ptr<Norm<Configuration> > CASM::ConfigIO::Clex::m_norm

mutableprivate

Definition at line 435 of file ConfigIO.hh.

◆ Name

const std::string CASM::ConfigIO::Clex::Name = "clex"

static

Definition at line 387 of file ConfigIO.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Static Public Attributes

Protected Types

Protected Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ DataObject

◆ DictType

◆ difference_type

◆ IndexContainer

Constructor & Destructor Documentation

◆ Clex() [1/2]

◆ Clex() [2/2]

Member Function Documentation

◆ _add_rule()

◆ _clone()

◆ _index_rules()

◆ _norm()

◆ _parse_index_expression()

◆ clone()

◆ col_header()

◆ description()

◆ evaluate() [1/2]

◆ evaluate() [2/2]

◆ home()

◆ init() [1/2]

◆ init() [2/2]

◆ inject()

◆ long_header()

◆ name()

◆ num_passes()

◆ operator()()

◆ parse_args()

◆ print()

◆ set_home()

◆ short_header() [1/2]

◆ short_header() [2/2]

◆ to_json()

◆ type()

◆ validate()

Member Data Documentation

◆ Desc

◆ m_clex_name

◆ m_clexulator

◆ m_description

◆ m_eci

◆ m_home

◆ m_index_rules

◆ m_name

◆ m_norm

◆ Name