#include <ChemicalReference.hh>

Inheritance diagram for CASM::ChemicalReference:

Detailed Description

Definition at line 38 of file ChemicalReference.hh.

Public Types
typedef std::vector < ChemicalReferenceState >	RefStateVec

typedef std::map< std::string, RefStateVec >	RefStateMap

typedef Index	size_type

typedef std::map< std::string, Eigen::VectorXd >	SpecializedRef

typedef std::function < Eigen::VectorXd(const Configuration &)>	InputFunction

enum	FormatterType

typedef DataObject	DataObject

typedef long	difference_type

typedef DataFormatterDictionary < DataObject, BaseDatumFormatter< DataObject > >	DictType

Public Member Functions
	ChemicalReference (const Structure &prim, const Eigen::VectorXd &_global_ref, SpecializedRef _supercell_ref=SpecializedRef(), SpecializedRef _config_ref=SpecializedRef())
	Constructor. More...

template<typename RefStateIterator >
	ChemicalReference (const Structure &prim, RefStateIterator begin, RefStateIterator end, double tol)
	Construct global reference via range ChemicalReferenceState. More...

std::unique_ptr < ChemicalReference >	clone () const
	Clone. More...

const Structure &	prim () const
	Get primitive Structure. More...

const Eigen::VectorXd &	global () const
	const Access the global reference More...

void	set_global (const Eigen::VectorXd &ref)
	Set global hyperplane reference. More...

template<typename RefStateIterator >
void	set_global (RefStateIterator begin, RefStateIterator end, double tol)
	Set global hyperplane reference. More...

const RefStateVec &	global_ref_states () const
	const Access a map of configname to RefStateVec for Supercell specialized references More...

const std::map< std::string, Eigen::VectorXd > &	supercell () const
	const Access a map of scelname to reference for Supercell specialized references More...

void	set_supercell (const std::string &scelname, const Eigen::VectorXd &ref)
	Set hyperplane reference specialized for a Supercell. More...

template<typename RefStateIterator >
void	set_supercell (const std::string &scelname, RefStateIterator begin, RefStateIterator end, double tol)
	Set hyperplane reference specialized for a Supercell. More...

size_type	erase_supercell (const std::string &scelname)
	Erase hyperplane reference specialized for a Supercell. More...

const RefStateMap &	supercell_ref_states () const
	const Access a map of configname to RefStateVec for Supercell specialized references More...

const std::map< std::string, Eigen::VectorXd > &	config () const
	const Access a map of configname to reference for Configuration specialized references More...

void	set_config (const std::string &configname, const Eigen::VectorXd &ref)
	Set hyperplane reference specialized for a Configuration. More...

template<typename RefStateIterator >
void	set_config (const std::string &configname, RefStateIterator begin, RefStateIterator end, double tol)
	Set hyperplane reference specialized for a Configuration. More...

size_type	erase_config (const std::string &configname)
	Erase hyperplane reference specialized for a Configuration. More...

const RefStateMap &	config_ref_states () const
	const Access a map of configname to RefStateVec for Configuration specialized references More...

std::function< Eigen::VectorXd(const Configuration &)>	input () const
	Return the 'input' function that maps a Configuration to coordinates. More...

Eigen::VectorXd	input (const Configuration &config) const
	Return the 'input' coordinates that a Configuration is mapped to. More...

Eigen::VectorXd	hyperplane (const Configuration &config) const
	Return the reference hyperplane used for a particular configuration. More...

double	evaluate (const Configuration &config) const override
	Return the reference for a particular configuration. More...

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

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

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 FormatterType	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 void	init (const DataObject &_template_obj) const

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

virtual bool	parse_args (const std::string &args)

Static Public Member Functions

template<typename RefStateIterator >
static Eigen::VectorXd	hyperplane (const Structure &prim, RefStateIterator begin, RefStateIterator end, double tol)
	Convert a set of ChemicalReferenceState to a hyperplane, including checks. More...

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

static const std::string	Desc = "Returns a reference energy as interpolated via a composition-energy hyperplane."

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

Protected Member Functions
Eigen::VectorXd &	global ()
	Access the global reference. More...

std::map< std::string, Eigen::VectorXd > &	supercell ()
	Access a map of scelname to reference for Supercell specialized references. More...

std::map< std::string, Eigen::VectorXd > &	config ()
	Access a map of configname to reference for Configuration specialized references. More...

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
Eigen::VectorXd &	_global ()
	Access the global reference. More...

std::map< std::string, Eigen::VectorXd > &	_supercell ()
	const Access a map of scelname to reference for Supercell specialized references More...

std::map< std::string, Eigen::VectorXd > &	_config ()
	const Access a map of configname to reference for Configuration specialized references More...

ChemicalReference *	_clone () const
	Clone. More...

Static Private Member Functions
static Eigen::VectorXd	_calc_hyperplane (const Structure &prim, const std::vector< std::string > &struc_mol_name, Eigen::MatrixXd N, Eigen::VectorXd E, double tol)
	Convert a set of ChemicalReferenceState to a hyperplane, including checks. More...

Private Attributes
const Structure *	m_prim

RefStateVec	m_global_ref_vec

RefStateMap	m_supercell_ref_map

RefStateMap	m_config_ref_map

Member Typedef Documentation

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

inherited

Definition at line 313 of file DataFormatter.hh.

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

inherited

Definition at line 316 of file DataFormatter.hh.

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

inherited

Definition at line 315 of file DataFormatter.hh.

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

protectedinherited

Definition at line 435 of file DataFormatter.hh.

typedef std::function<Eigen::VectorXd(const Configuration &)> CASM::HyperPlaneReferenceBase::InputFunction

inherited

Definition at line 79 of file Reference.hh.

typedef std::map<std::string, RefStateVec> CASM::ChemicalReference::RefStateMap

Definition at line 43 of file ChemicalReference.hh.

typedef std::vector<ChemicalReferenceState> CASM::ChemicalReference::RefStateVec

Definition at line 42 of file ChemicalReference.hh.

typedef Index CASM::ChemicalReference::size_type

Definition at line 44 of file ChemicalReference.hh.

typedef std::map<std::string, Eigen::VectorXd> CASM::HyperPlaneReferenceBase::SpecializedRef

inherited

Definition at line 78 of file Reference.hh.

Member Enumeration Documentation

enum CASM::BaseDatumFormatter::FormatterType

inherited

Definition at line 314 of file DataFormatter.hh.

Constructor & Destructor Documentation

CASM::ChemicalReference::ChemicalReference	(	const Structure &	prim,
		const Eigen::VectorXd &	_global_ref,
		SpecializedRef	_supercell_ref = `SpecializedRef()`,
		SpecializedRef	_config_ref = `SpecializedRef()`
	)

inlineexplicit

Constructor.

Parameters

_global_ref	An Eigen::VectorXd giving the intercepts of the hyperplane used for the global reference
_supercell_ref	A map of scelname to Eigen::VectorXd specializing the the reference value by Supercell
_config_ref	A map of configname to Eigen::VectorXd specializing the the reference value by Configuration

A hyperplane reference, R, maps vector species_frac, x, to output energy_per_species, y:

y = R.dot(x)

The global reference, '_global_ref', is required, but may be specialized to give a different R for a particular Supercell or Configuration via optional '_supercell_ref' and '_config_ref'.

Definition at line 67 of file ChemicalReference.hh.

template<typename RefStateIterator >

CASM::ChemicalReference::ChemicalReference	(	const Structure &	prim,
		RefStateIterator	begin,
		RefStateIterator	end,
		double	tol
	)

inlineexplicit

Construct global reference via range ChemicalReferenceState.

Definition at line 77 of file ChemicalReference.hh.

Member Function Documentation

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

inlineprotectedinherited

Definition at line 447 of file DataFormatter.hh.

Eigen::VectorXd CASM::ChemicalReference::_calc_hyperplane	(	const Structure &	prim,
		const std::vector< std::string > &	struc_mol_name,
		Eigen::MatrixXd	N,
		Eigen::VectorXd	E,
		double	tol
	)

staticprivate

Convert a set of ChemicalReferenceState to a hyperplane, including checks.

Definition at line 114 of file ChemicalReference.cc.

ChemicalReference* CASM::ChemicalReference::_clone ( ) const

inlineprivatevirtual

Clone.

Reimplemented from CASM::HyperPlaneReferenceBase.

Definition at line 289 of file ChemicalReference.hh.

std::map<std::string, Eigen::VectorXd>& CASM::ChemicalReference::_config ( )

inlineprivate

const Access a map of configname to reference for Configuration specialized references

Definition at line 273 of file ChemicalReference.hh.

Eigen::VectorXd& CASM::ChemicalReference::_global ( )

inlineprivate

Access the global reference.

Definition at line 259 of file ChemicalReference.hh.

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

inlineprotectedinherited

Definition at line 451 of file DataFormatter.hh.

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}}

std::map<std::string, Eigen::VectorXd>& CASM::ChemicalReference::_supercell ( )

inlineprivate

const Access a map of scelname to reference for Supercell specialized references

Definition at line 266 of file ChemicalReference.hh.

std::unique_ptr<ChemicalReference> CASM::ChemicalReference::clone ( ) const

inline

Clone.

Definition at line 88 of file ChemicalReference.hh.

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 col_header

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

Definition at line 373 of file DataFormatter.hh.

std::map<std::string, Eigen::VectorXd>& CASM::HyperPlaneReferenceBase::config ( )

inlineprotectedinherited

Access a map of configname to reference for Configuration specialized references.

Definition at line 185 of file Reference.hh.

const std::map<std::string, Eigen::VectorXd>& CASM::ChemicalReference::config ( ) const

inline

const Access a map of configname to reference for Configuration specialized references

Definition at line 197 of file ChemicalReference.hh.

const RefStateMap& CASM::ChemicalReference::config_ref_states ( ) const

inline

const Access a map of configname to RefStateVec for Configuration specialized references

A configuration with a specialized reference need not have an associated RefStateVec

Definition at line 234 of file ChemicalReference.hh.

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 332 of file DataFormatter.hh.

size_type CASM::ChemicalReference::erase_config ( const std::string & configname )

inline

Erase hyperplane reference specialized for a Configuration.

Definition at line 223 of file ChemicalReference.hh.

size_type CASM::ChemicalReference::erase_supercell ( const std::string & scelname )

inline

Erase hyperplane reference specialized for a Supercell.

Definition at line 175 of file ChemicalReference.hh.

double CASM::HyperPlaneReferenceBase::evaluate ( const Configuration & config ) const

inlineoverrideinherited

Return the reference for a particular configuration.

Returns: hyperplane(config).dot(input(config));

Definition at line 162 of file Reference.hh.

template<typename ValueType, typename DataObject>

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

pure virtualinherited

Implemented in CASM::Generic1DDatumFormatter< Container, DataObject >, CASM::GenericDatumFormatter< ValueType, DataObject >, CASM::ConfigIO::ClexHullDist, CASM::ConfigIO::OnClexHull, CASM::ConfigIO::HullDist, and CASM::ConfigIO::OnHull.

const Eigen::VectorXd& CASM::ChemicalReference::global ( ) const

inline

const Access the global reference

Definition at line 101 of file ChemicalReference.hh.

Eigen::VectorXd& CASM::HyperPlaneReferenceBase::global ( )

inlineprotectedinherited

Access the global reference.

Definition at line 171 of file Reference.hh.

const RefStateVec& CASM::ChemicalReference::global_ref_states ( ) const

inline

const Access a map of configname to RefStateVec for Supercell specialized references

There may not be global reference states (maybe only the hyperplane is known), in which case this is 'empty' / has 'size() == 0'

Definition at line 139 of file ChemicalReference.hh.

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

inlineinherited

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

Definition at line 341 of file DataFormatter.hh.

Eigen::VectorXd CASM::HyperPlaneReferenceBase::hyperplane ( const Configuration & config ) const

inherited

Return the reference hyperplane used for a particular configuration.

Returns the Configuration specific hyperplane if it exists, else the Supercell specific hyperplane if it exists, else the global hyperplane.

Definition at line 21 of file Reference.cc.

template<typename RefStateIterator >

Eigen::VectorXd CASM::ChemicalReference::hyperplane	(	const Structure &	prim,
		RefStateIterator	begin,
		RefStateIterator	end,
		double	tol
	)

static

Convert a set of ChemicalReferenceState to a hyperplane, including checks.

Parameters

prim	The Structure defining the composition space the reference should span
begin,end	Iterators over a range of ChemicalReferenceState
tol	Tolerance for checking that input spans the prim composition space and a solution for the hyperplane is found

Returns: Eigen::VectorXd, R, that solves: energy = R.dot(atom_frac) for each ChemicalReferenceState

Definition at line 472 of file ChemicalReference.hh.

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

inlinevirtualinherited

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

Definition at line 356 of file DataFormatter.hh.

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::Base1DDatumFormatter< Container, DataObject >.

Definition at line 747 of file DataFormatterTools.hh.

std::function<Eigen::VectorXd(const Configuration &)> CASM::HyperPlaneReferenceBase::input ( ) const

inlineinherited

Return the 'input' function that maps a Configuration to coordinates.

Definition at line 140 of file Reference.hh.

Eigen::VectorXd CASM::HyperPlaneReferenceBase::input ( const Configuration & config ) const

inlineinherited

Return the 'input' coordinates that a Configuration is mapped to.

Definition at line 145 of file Reference.hh.

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 382 of file DataFormatter.hh.

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 326 of file DataFormatter.hh.

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::DatumFormatterAlias< DataObject >.

Definition at line 406 of file DataFormatter.hh.

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 729 of file DataFormatterTools.hh.

virtual bool CASM::BaseDatumFormatter< DataObject >::parse_args ( const std::string & args )

inlinevirtualinherited

If DatumFormatter accepts arguments, parse them here. Arguments are assumed to be passed from the command line via: formattername(argument1,argument2,...)

from which DerivedDatumFormatter::parse_args() receives the string "argument1,argument2,..." Returns true if parse is successful, false if not (e.g., takes no arguments, already initialized, malformed input, etc).

Reimplemented in CASM::Base1DDatumFormatter< Container, DataObject >, CASM::DatumFormatterAlias< DataObject >, CASM::ConfigIO::Clex, CASM::ConfigIO::Corr, CASM::ConfigIO::DoFStrain, CASM::ConfigIO::Comp, CASM::ConfigIO::Novelty, CASM::ConfigIO::RelaxationStrain, CASM::ConfigIO::StrucScore, CASM::DataFormatterOperator< ValueType, ArgType, DataObject >, CASM::ConfigIO::Selected, and CASM::ConfigIO_impl::MolDependent.

Definition at line 431 of file DataFormatter.hh.

const Structure& CASM::ChemicalReference::prim ( ) const

inline

Get primitive Structure.

Definition at line 93 of file ChemicalReference.hh.

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::Base1DDatumFormatter< Container, DataObject >.

Definition at line 757 of file DataFormatterTools.hh.

void CASM::ChemicalReference::set_config	(	const std::string &	configname,
		const Eigen::VectorXd &	ref
	)

inline

Set hyperplane reference specialized for a Configuration.

Erases associated RefStateVec

Definition at line 204 of file ChemicalReference.hh.

template<typename RefStateIterator >

void CASM::ChemicalReference::set_config	(	const std::string &	configname,
		RefStateIterator	begin,
		RefStateIterator	end,
		double	tol
	)

inline

Set hyperplane reference specialized for a Configuration.

Inserts associated RefStateVec

Definition at line 213 of file ChemicalReference.hh.

void CASM::ChemicalReference::set_global ( const Eigen::VectorXd & ref )

inline

Set global hyperplane reference.

Erases associated RefStateVec

Definition at line 108 of file ChemicalReference.hh.

template<typename RefStateIterator >

void CASM::ChemicalReference::set_global	(	RefStateIterator	begin,
		RefStateIterator	end,
		double	tol
	)

inline

Set global hyperplane reference.

Parameters

prim	The Structure defining the composition space the reference should span
begin,end	Iterators over a range of ChemicalReferenceState
tol	Tolerance for checking that input spans the prim composition space and a solution for the hyperplane is found

sets global refrence to be the Eigen::VectorXd, R, that solves:

energy = R.dot(atom_frac)

for each ChemicalReferenceState

Inserts associated RefStateVec

Definition at line 126 of file ChemicalReference.hh.

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

inlineinherited

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

Definition at line 346 of file DataFormatter.hh.

void CASM::ChemicalReference::set_supercell	(	const std::string &	scelname,
		const Eigen::VectorXd &	ref
	)

inline

Set hyperplane reference specialized for a Supercell.

Erases associated RefStateVec

Definition at line 156 of file ChemicalReference.hh.

template<typename RefStateIterator >

void CASM::ChemicalReference::set_supercell	(	const std::string &	scelname,
		RefStateIterator	begin,
		RefStateIterator	end,
		double	tol
	)

inline

Set hyperplane reference specialized for a Supercell.

Inserts associated RefStateVec

Definition at line 165 of file ChemicalReference.hh.

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 400 of file DataFormatter.hh.

const std::map<std::string, Eigen::VectorXd>& CASM::ChemicalReference::supercell ( ) const

inline

const Access a map of scelname to reference for Supercell specialized references

Definition at line 149 of file ChemicalReference.hh.

std::map<std::string, Eigen::VectorXd>& CASM::HyperPlaneReferenceBase::supercell ( )

inlineprotectedinherited

Access a map of scelname to reference for Supercell specialized references.

Definition at line 178 of file Reference.hh.

const RefStateMap& CASM::ChemicalReference::supercell_ref_states ( ) const

inline

const Access a map of configname to RefStateVec for Supercell specialized references

A configuration with a specialized reference need not have an associated RefStateVec

Definition at line 186 of file ChemicalReference.hh.

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 769 of file DataFormatterTools.hh.

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

inlinevirtualinherited

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

Definition at line 336 of file DataFormatter.hh.

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

Definition at line 363 of file DataFormatter.hh.

Member Data Documentation

const std::string CASM::ChemicalReference::Desc = "Returns a reference energy as interpolated via a composition-energy hyperplane."

static

Definition at line 47 of file ChemicalReference.hh.

RefStateMap CASM::ChemicalReference::m_config_ref_map

private

Definition at line 301 of file ChemicalReference.hh.

RefStateVec CASM::ChemicalReference::m_global_ref_vec

private

Definition at line 299 of file ChemicalReference.hh.

const Structure* CASM::ChemicalReference::m_prim

private

Definition at line 294 of file ChemicalReference.hh.

RefStateMap CASM::ChemicalReference::m_supercell_ref_map

private

Definition at line 300 of file ChemicalReference.hh.

const std::string CASM::ChemicalReference::Name = "chem_ref"

static

Definition at line 46 of file ChemicalReference.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Static Public Member Functions

Static Public Attributes

Protected Types

Protected Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Member Typedef Documentation

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation