#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 74 of file Reference.hh.

Public Types
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
	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 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)

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

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

Definition at line 79 of file Reference.hh.

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

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::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 99 of file Reference.hh.

virtual CASM::HyperPlaneReferenceBase::~HyperPlaneReferenceBase ( )

inlinevirtual

Definition at line 111 of file Reference.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.

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

inlineoverrideprivatevirtual

Clone.

Implements CASM::BaseValueFormatter< ValueType, DataObject >.

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

Definition at line 193 of file Reference.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::unique_ptr<HyperPlaneReferenceBase> CASM::HyperPlaneReferenceBase::clone ( ) const

inline

Clone.

Definition at line 114 of file Reference.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.

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 135 of file Reference.hh.

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

inlineprotected

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

Definition at line 185 of file Reference.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.

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

inlineoverride

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::HyperPlaneReferenceBase::global ( ) const

inline

const Access the global reference

Definition at line 120 of file Reference.hh.

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

inlineprotected

Access the global reference.

Definition at line 171 of file Reference.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

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.

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

inline

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

inline

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.

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::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.

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::HyperPlaneReferenceBase::supercell ( ) const

inline

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

Definition at line 128 of file Reference.hh.

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

inlineprotected

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

Definition at line 178 of file Reference.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

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

private

Definition at line 200 of file Reference.hh.

Eigen::VectorXd CASM::HyperPlaneReferenceBase::m_global_ref

private

Definition at line 204 of file Reference.hh.

InputFunction CASM::HyperPlaneReferenceBase::m_input

private

Definition at line 198 of file Reference.hh.

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

private

Definition at line 202 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

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation