#include <ConfigIOHull.hh>

Inheritance diagram for CASM::ConfigIO::BaseHull< ValueType >:

Detailed Description

template<typename ValueType>
class CASM::ConfigIO::BaseHull< ValueType >

Base class for hull info formatters.

Definition at line 29 of file ConfigIOHull.hh.

Public Types
typedef _DataObject	DataObject

typedef long	difference_type

typedef DataFormatterDictionary< DataObject, BaseDatumFormatter< DataObject > >	DictType

Public Member Functions
	BaseHull (const std::string &_name, const std::string &_desc, const std::string &_default_selection="MASTER", const std::string &_default_composition_type=default_hull_calculator(), const Hull::CalculatorOptions &_calculator_map=hull_calculator_options(), double _singular_value_tol=1e-8, double _bottom_facet_tol=1e-8)
	Constructor. More...

bool	init (const Configuration &_tmplt) const override
	Calculates the convex hull. More...

std::string	short_header (const Configuration &_config) const override
	column header to use More...

bool	parse_args (const std::string &args) override
	Determine the selection to use to generate the hull. More...

std::unique_ptr< BaseValueFormatter >	clone () const

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

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

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

virtual void	inject (const DataObject &_data_obj, DataStream &_stream, Index pass_index=0) const =0

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

virtual void	print (const DataObject &_data_obj, std::ostream &_stream, Index pass_index=0) const =0

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

virtual jsonParser &	to_json (const DataObject &_data_obj, jsonParser &json) const =0

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

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

Protected Member Functions
const Hull &	_hull () const
	const Access the Hull object More...

void	_parse_index_expression (const std::string &_expr)

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

const IndexContainer &	_index_rules () const

Protected Attributes
Hull::CalculatorOptions	m_calculator_map

Static Protected Attributes
constexpr static double	m_dist_to_hull_tol = 1e-14

Private Member Functions
virtual BaseValueFormatter *	_clone () const override=0
	Clone. More...

Private Attributes
double	m_singular_value_tol

double	m_bottom_facet_tol

std::shared_ptr< Hull >	m_hull

std::string	m_selection

std::string	m_composition_type

bool	m_initialized

std::string	m_name

std::string	m_description

IndexContainer	m_index_rules

const DictType *	m_home

Member Typedef Documentation

◆ DataObject

template<typename _DataObject >

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

inherited

Definition at line 334 of file DataFormatter.hh.

◆ DictType

template<typename _DataObject >

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

inherited

Definition at line 337 of file DataFormatter.hh.

◆ difference_type

template<typename _DataObject >

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

inherited

Definition at line 335 of file DataFormatter.hh.

◆ IndexContainer

template<typename _DataObject >

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

protectedinherited

Definition at line 459 of file DataFormatter.hh.

Constructor & Destructor Documentation

◆ BaseHull()

template<typename ValueType >

CASM::ConfigIO::BaseHull< ValueType >::BaseHull	(	const std::string &	_name,
		const std::string &	_desc,
		const std::string &	_default_selection = `"MASTER"`,
		const std::string &	_default_composition_type = `default_hull_calculator()`,
		const Hull::CalculatorOptions &	_calculator_map = `hull_calculator_options()`,
		double	_singular_value_tol = `1e-8`,
		double	_bottom_facet_tol = `1e-8`
	)

Constructor.

Parameters

_name	Formatter name, e.g. "on_hull", "hull_dist", etc.
_desc	Formatter help description
_comp_calculator	Function or functor that return the composition of a Configuration as a Eigen::VectorXd
_energy_calcuator	Function or functor that return the energy of a Configuration as a double
_singular_value_tol	Used with CASM::almost_zero to detect zero-valued singular values

The selection of Configuration used to generate the hull is passed as an argument. See parse_args
The units of composition and energy are determined by the calculator parameters

Definition at line 56 of file ConfigIOHull.cc.

Member Function Documentation

◆ _add_rule()

template<typename _DataObject >

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

inlineprotectedinherited

Definition at line 472 of file DataFormatter.hh.

◆ _clone()

virtual BaseValueFormatter* CASM::BaseValueFormatter< ValueType, Configuration >::_clone ( ) const

overrideprivatepure virtualinherited

Clone.

Implements CASM::BaseDatumFormatter< _DataObject >.

◆ _hull()

template<typename ValueType >

const Hull & CASM::ConfigIO::BaseHull< ValueType >::_hull

protected

const Access the Hull object

Definition at line 186 of file ConfigIOHull.cc.

◆ _index_rules()

template<typename _DataObject >

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

inlineprotectedinherited

Definition at line 476 of file DataFormatter.hh.

◆ _parse_index_expression()

template<typename DataObject >

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 15 of file DataFormatter_impl.hh.

◆ clone()

std::unique_ptr<BaseValueFormatter> CASM::BaseValueFormatter< ValueType, Configuration >::clone ( ) const

inlineinherited

Definition at line 797 of file DataFormatterTools.hh.

◆ col_header()

template<typename _DataObject >

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::DatumFormatterAdapter< ExternalType, InternalType >, CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 389 of file DataFormatter.hh.

◆ description()

template<typename _DataObject >

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()

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

pure virtualinherited

◆ home()

template<typename _DataObject >

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]

template<typename ValueType >

bool CASM::ConfigIO::BaseHull< ValueType >::init ( const Configuration & _tmplt ) const

override

Calculates the convex hull.

Uses the parsed args to determine the selection to use to calculate the hull
Calls 'init' on the CompCalculator and EnergyCalculator
Constructs the hull

Definition at line 79 of file ConfigIOHull.cc.

◆ init() [2/2]

template<typename _DataObject >

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::DatumFormatterAdapter< ExternalType, InternalType >, CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 376 of file DataFormatter.hh.

◆ inject() [1/2]

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

inlineoverridevirtualinherited

Default implementation injects each element, via operator<<.

sets DataStream::failbit if validation fails

Definition at line 821 of file DataFormatterTools.hh.

◆ inject() [2/2]

template<typename _DataObject >

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

pure virtualinherited

Stream selected data from _data_obj to _stream, while specifying which output pass is requested If implementation does not depend on pass_index, it may safely be ignored

Implemented in CASM::DatumFormatterAdapter< ExternalType, InternalType >, CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, CASM::BaseValueFormatter< ValueType, DataObject >, CASM::BaseValueFormatter< Container, DataObject >, CASM::DatumFormatterAlias< DataObject >, CASM::ConstantValueFormatter< ValueType, DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

◆ long_header()

template<typename _DataObject >

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

Reimplemented in CASM::DatumFormatterAdapter< ExternalType, InternalType >.

Definition at line 399 of file DataFormatter.hh.

◆ name()

template<typename _DataObject >

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()

template<typename _DataObject >

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::DatumFormatterAdapter< ExternalType, InternalType >, CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 424 of file DataFormatter.hh.

◆ operator()()

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

template<typename ValueType >

bool CASM::ConfigIO::BaseHull< ValueType >::parse_args ( const std::string & args )

overridevirtual

Determine the selection to use to generate the hull.

Args are: ($selection,$composition,$dim_tol,$bottom_tol)

Options for $selection are:

"ALL", use all configurations
"MASTER", use the current MASTER selection (default for no args)
"CALCULATED", use configurations for which is_calculated is true
other, assume the argument is the filename for a selection to use

Options for $composition are:

"atom_frac", (default) use atom_frac for the composition and "formation_energy_per_species" for the energy
"comp", use parametric composition for the composition and "formation_energy" for the energy

$dim_tol, default=1e-8

singular value tolerance used for detecting composition dimensions

$bottom_tol, default=1e-8

tolerance used for detecting facets on the convex hull bottom

Reimplemented from CASM::BaseDatumFormatter< _DataObject >.

Definition at line 136 of file ConfigIOHull.cc.

◆ print() [1/2]

virtual void CASM::BaseValueFormatter< ValueType, Configuration >::print	(	const Configuration &	_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

Definition at line 833 of file DataFormatterTools.hh.

◆ print() [2/2]

template<typename _DataObject >

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

pure virtualinherited

Print formatted data from _data_obj to _stream, while specifying which output pass is requested If implementation does not depend on pass_index, it may safely be ignored

Implemented in CASM::DatumFormatterAdapter< ExternalType, InternalType >, CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, CASM::BaseValueFormatter< ValueType, DataObject >, CASM::BaseValueFormatter< Container, DataObject >, CASM::DatumFormatterAlias< DataObject >, CASM::ConstantValueFormatter< ValueType, DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

◆ set_home()

template<typename _DataObject >

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]

template<typename ValueType >

std::string CASM::ConfigIO::BaseHull< ValueType >::short_header ( const Configuration & _config ) const

override

column header to use

Returns

'name() + '(' + args + ')'

ex: 'on_hull(MASTER)' if name() is 'on_hull', and args is "MASTER"
ex: 'on_clex_hull(ALL,comp) if name() is 'on_clex_hull', and args is "ALL,comp"

Definition at line 105 of file ConfigIOHull.cc.

◆ short_header() [2/2]

template<typename _DataObject >

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::DatumFormatterAdapter< ExternalType, InternalType >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 417 of file DataFormatter.hh.

◆ to_json() [1/2]

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

inlineoverridevirtualinherited

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

Does nothing if validation fails

Definition at line 847 of file DataFormatterTools.hh.

◆ to_json() [2/2]

template<typename _DataObject >

virtual jsonParser& CASM::BaseDatumFormatter< _DataObject >::to_json	(	const DataObject &	_data_obj,
		jsonParser &	json
	)		const

pure virtualinherited

Assumes that 'json' object is simply assigned, and it is the job of DataFormatter (or some other managing entity) to pass the correct 'json' object. Ex: DerivedDatumFormatter my_formatter; initialize(my_formatter); // does some set of initialization steps jsonParser my_big_data_object; my_formatter.to_json(my_data_object, my_big_data_object["place_to_write"]["my_formatter_data"]);

Implemented in CASM::DatumFormatterAdapter< ExternalType, InternalType >, CASM::BaseValueFormatter< ValueType, DataObject >, CASM::BaseValueFormatter< Container, DataObject >, CASM::ConstantValueFormatter< ValueType, DataObject >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

◆ type()

template<typename _DataObject >

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

inlinevirtualinherited

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

Definition at line 354 of file DataFormatter.hh.

◆ validate()

template<typename _DataObject >

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::DatumFormatterAdapter< ExternalType, InternalType >, 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_bottom_facet_tol

template<typename ValueType >

double CASM::ConfigIO::BaseHull< ValueType >::m_bottom_facet_tol

private

Definition at line 65 of file ConfigIOHull.hh.

◆ m_calculator_map

template<typename ValueType >

Hull::CalculatorOptions CASM::ConfigIO::BaseHull< ValueType >::m_calculator_map

protected

Definition at line 54 of file ConfigIOHull.hh.

◆ m_composition_type

template<typename ValueType >

std::string CASM::ConfigIO::BaseHull< ValueType >::m_composition_type

private

Definition at line 77 of file ConfigIOHull.hh.

◆ m_description

template<typename _DataObject >

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

privateinherited

Definition at line 486 of file DataFormatter.hh.

◆ m_dist_to_hull_tol

template<typename ValueType >

constexpr static double CASM::ConfigIO::BaseHull< ValueType >::m_dist_to_hull_tol = 1e-14

staticconstexprprotected

Definition at line 57 of file ConfigIOHull.hh.

◆ m_home

template<typename _DataObject >

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

mutableprivateinherited

Definition at line 488 of file DataFormatter.hh.

◆ m_hull

template<typename ValueType >

std::shared_ptr<Hull> CASM::ConfigIO::BaseHull< ValueType >::m_hull

mutableprivate

Definition at line 68 of file ConfigIOHull.hh.

◆ m_index_rules

template<typename _DataObject >

IndexContainer CASM::BaseDatumFormatter< _DataObject >::m_index_rules

mutableprivateinherited

Definition at line 487 of file DataFormatter.hh.

◆ m_initialized

template<typename ValueType >

bool CASM::ConfigIO::BaseHull< ValueType >::m_initialized

private

Definition at line 80 of file ConfigIOHull.hh.

◆ m_name

template<typename _DataObject >

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

privateinherited

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

Definition at line 485 of file DataFormatter.hh.

◆ m_selection

template<typename ValueType >

std::string CASM::ConfigIO::BaseHull< ValueType >::m_selection

private

Definition at line 72 of file ConfigIOHull.hh.

◆ m_singular_value_tol

template<typename ValueType >

double CASM::ConfigIO::BaseHull< ValueType >::m_singular_value_tol

private

Definition at line 62 of file ConfigIOHull.hh.

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

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

Detailed Description

template<typename ValueType> class CASM::ConfigIO::BaseHull< ValueType >

Public Types

Public Member Functions

Protected Types

Protected Member Functions

Protected Attributes

Static Protected Attributes

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ DataObject

◆ DictType

◆ difference_type

◆ IndexContainer

Constructor & Destructor Documentation

◆ BaseHull()

Member Function Documentation

◆ _add_rule()

◆ _clone()

◆ _hull()

◆ _index_rules()

◆ _parse_index_expression()

◆ clone()

◆ col_header()

◆ description()

◆ evaluate()

◆ home()

◆ init() [1/2]

◆ init() [2/2]

◆ inject() [1/2]

◆ inject() [2/2]

◆ long_header()

◆ name()

◆ num_passes()

◆ operator()()

◆ parse_args()

◆ print() [1/2]

◆ print() [2/2]

◆ set_home()

◆ short_header() [1/2]

◆ short_header() [2/2]

◆ to_json() [1/2]

◆ to_json() [2/2]

◆ type()

◆ validate()

Member Data Documentation

◆ m_bottom_facet_tol

◆ m_calculator_map

◆ m_composition_type

◆ m_description

◆ m_dist_to_hull_tol

◆ m_home

◆ m_hull

◆ m_index_rules

◆ m_initialized

◆ m_name

◆ m_selection

◆ m_singular_value_tol

template<typename ValueType>
class CASM::ConfigIO::BaseHull< ValueType >