#include <Reference.hh>

Inheritance diagram for CASM::HyperPlaneReferenceBase:

Detailed Description

Maps a Configuration to a scalar value via a hyperplane.

HyperPlaneReferenceBase protects mutators

A hyperplane reference, R, maps input vector coordinates, x, to output scalar value, y:

y = R.dot(x)

A HyperPlaneReference is constructed with a global reference, but may be specialized to give a different R for a particular Supercell or Configuration.

Definition at line 68 of file Reference.hh.

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

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

typedef DataObject	DataObject

typedef long	difference_type

typedef DataFormatterDictionary< DataObject, BaseDatumFormatter< DataObject > >	DictType

Public Member Functions
	HyperPlaneReferenceBase (std::string _name, std::string _desc, const Eigen::VectorXd &_global_ref, InputFunction _input, SpecializedRef _supercell_ref=SpecializedRef(), SpecializedRef _config_ref=SpecializedRef())
	Constructor. More...

virtual	~HyperPlaneReferenceBase ()

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

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

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

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	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

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

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
virtual HyperPlaneReferenceBase *	_clone () const override
	Clone. More...

Private Attributes
InputFunction	m_input

std::map< std::string, Eigen::VectorXd >	m_config_ref

std::map< std::string, Eigen::VectorXd >	m_supercell_ref

Eigen::VectorXd	m_global_ref

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.

◆ InputFunction

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

Definition at line 71 of file Reference.hh.

◆ SpecializedRef

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

Definition at line 70 of file Reference.hh.

Constructor & Destructor Documentation

◆ HyperPlaneReferenceBase()

CASM::HyperPlaneReferenceBase::HyperPlaneReferenceBase	(	std::string	_name,
		std::string	_desc,
		const Eigen::VectorXd &	_global_ref,
		InputFunction	_input,
		SpecializedRef	_supercell_ref = `SpecializedRef()`,
		SpecializedRef	_config_ref = `SpecializedRef()`
	)

inline

Constructor.

Parameters

_global_ref	An Eigen::VectorXd giving the intercepts of the hyperplane used for the global reference
_input	The 'input' function maps a Configuration to an Eigen::VectorXd, typically the composition of a Configuration
_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 input vector coordinates, x, to output scalar value, 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 94 of file Reference.hh.

◆ ~HyperPlaneReferenceBase()

virtual CASM::HyperPlaneReferenceBase::~HyperPlaneReferenceBase ( )

inlinevirtual

Definition at line 105 of file Reference.hh.

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()

virtual HyperPlaneReferenceBase* CASM::HyperPlaneReferenceBase::_clone ( ) const

inlineoverrideprivatevirtual

Clone.

Implements CASM::BaseValueFormatter< ValueType, DataObject >.

Reimplemented in CASM::HyperPlaneReference, and CASM::ChemicalReference.

Definition at line 176 of file Reference.hh.

◆ _index_rules()

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

inlineprotectedinherited

Definition at line 476 of file DataFormatter.hh.

◆ _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<HyperPlaneReferenceBase> CASM::HyperPlaneReferenceBase::clone ( ) const

inline

Clone.

Definition at line 108 of file Reference.hh.

◆ 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.

◆ config() [1/2]

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

inlineprotected

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

Definition at line 172 of file Reference.hh.

◆ config() [2/2]

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

inline

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

Definition at line 126 of file Reference.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::HyperPlaneReferenceBase::evaluate ( const Configuration & config ) const

inlineoverride

Return the reference for a particular configuration.

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

CASM::HyperPlaneReferenceBase::hyperplane
Eigen::VectorXd hyperplane(const Configuration &config) const
Return the reference hyperplane used for a particular configuration.
Definition: Reference.cc:20

CASM::HyperPlaneReferenceBase::config
const std::map< std::string, Eigen::VectorXd > & config() const
const Access a map of configname to reference for Configuration specialized references
Definition: Reference.hh:126

CASM::HyperPlaneReferenceBase::input
std::function< Eigen::VectorXd(const Configuration &)> input() const
Return the 'input' function that maps a Configuration to coordinates.
Definition: Reference.hh:132

Definition at line 153 of file Reference.hh.

◆ 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 >.

◆ global() [1/2]

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

inlineprotected

Access the global reference.

Definition at line 160 of file Reference.hh.

◆ global() [2/2]

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

inline

const Access the global reference

Definition at line 114 of file Reference.hh.

◆ 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.

◆ hyperplane()

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

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 20 of file Reference.cc.

◆ init()

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.

◆ input() [1/2]

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

inline

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

Definition at line 132 of file Reference.hh.

◆ input() [2/2]

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

inline

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

Definition at line 137 of file Reference.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()

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::ConfigIO::StrucScore, CASM::DB::Selected< ObjType >, CASM::ScelIO::ConfigCountBase, CASM::ScelIO::TransfMat, CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >, CASM::ScelIO::SupercellCheckBase< BooleanAttribute< Supercell > >, CASM::ConfigIO::DoFStrain, CASM::ConfigIO::RelaxationStrain, CASM::ConfigIO::Novelty, CASM::ConfigIO::BaseHull< double >, CASM::ConfigIO::BaseHull< bool >, CASM::ConfigIO::Clex, CASM::ConfigIO::GradCorr, CASM::ConfigIO::PointCorr, CASM::ConfigIO::CorrContribution, CASM::ConfigIO::Corr, CASM::ConfigIO::Comp, CASM::ConfigIO_impl::MolDependent, CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 456 of file DataFormatter.hh.

◆ 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()

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.

◆ supercell() [1/2]

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

inlineprotected

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

Definition at line 165 of file Reference.hh.

◆ supercell() [2/2]

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

inline

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

Definition at line 119 of file Reference.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

◆ m_config_ref

std::map<std::string, Eigen::VectorXd> CASM::HyperPlaneReferenceBase::m_config_ref

private

Definition at line 182 of file Reference.hh.

◆ m_description

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

privateinherited

Definition at line 486 of file DataFormatter.hh.

◆ m_global_ref

Eigen::VectorXd CASM::HyperPlaneReferenceBase::m_global_ref

private

Definition at line 186 of file Reference.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_input

InputFunction CASM::HyperPlaneReferenceBase::m_input

private

Definition at line 180 of file Reference.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_supercell_ref

std::map<std::string, Eigen::VectorXd> CASM::HyperPlaneReferenceBase::m_supercell_ref

private

Definition at line 184 of file Reference.hh.

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

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

Detailed Description

Public Types

Public Member Functions

Protected Types

Protected Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ DataObject

◆ DictType

◆ difference_type

◆ IndexContainer

◆ InputFunction

◆ SpecializedRef

Constructor & Destructor Documentation

◆ HyperPlaneReferenceBase()

◆ ~HyperPlaneReferenceBase()

Member Function Documentation

◆ _add_rule()

◆ _clone()

◆ _index_rules()

◆ _parse_index_expression()

◆ clone()

◆ col_header()

◆ config() [1/2]

◆ config() [2/2]

◆ description()

◆ evaluate() [1/2]

◆ evaluate() [2/2]

◆ global() [1/2]

◆ global() [2/2]

◆ home()

◆ hyperplane()

◆ init()

◆ inject()

◆ input() [1/2]

◆ input() [2/2]

◆ long_header()

◆ name()

◆ num_passes()

◆ operator()()

◆ parse_args()

◆ print()

◆ set_home()

◆ short_header()

◆ supercell() [1/2]

◆ supercell() [2/2]

◆ to_json()

◆ type()

◆ validate()

Member Data Documentation

◆ m_config_ref

◆ m_description

◆ m_global_ref

◆ m_home

◆ m_index_rules

◆ m_input

◆ m_name

◆ m_supercell_ref