#include <ConfigIOHull.hh>

Inheritance diagram for CASM::ConfigIO::OnClexHull:

Detailed Description

Returns a boolean indicating if a Configuration is a predicted convex hull vertex.

Whether configuration is a vertex on the cluster-expanded formation_energy convex hull (i.e., is a predicted groundstate). Only one Configuration out of a set that have identical or almost identical points in composition/energy space will return true.

Accepts arguments ($selection, $composition):

$selection may be one of: <filename>, 'ALL', 'CALCULATED', 'MASTER' <–default
$composition may be one of: 'comp', 'atom_frac' <–default
- For 'comp', 'clex(formation_energy)' is used. For 'atom_frac', 'clex(formation_energy_per_atom)' is used.

Ex: 'on_clex_hull', 'on_clex_hull(MASTER,comp)'

Definition at line 182 of file ConfigIOHull.hh.

Public Types
typedef DataObject	DataObject

typedef long	difference_type

typedef DataFormatterDictionary< DataObject, BaseDatumFormatter< DataObject > >	DictType

Public Member Functions
	OnClexHull ()
	Constructor. More...

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

virtual bool	validate (const Configuration &_config) const override
	Validate that the Configuration has a cluster expanded formation energy per species. More...

virtual bool	evaluate (const Configuration &_config) const override
	Check if the Configuration is a hull vertex. More...

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

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

bool	parse_args (const std::string &args) override
	Determine the selection to use to generate the hull. 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	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 Index	num_passes (const DataObject &_data_obj) const

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

static const std::string	Desc

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

Private Member Functions
OnClexHull *	_clone () const override
	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

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

inherited

Definition at line 334 of file DataFormatter.hh.

◆ DictType

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

inherited

Definition at line 337 of file DataFormatter.hh.

◆ difference_type

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

inherited

Definition at line 335 of file DataFormatter.hh.

◆ IndexContainer

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

protectedinherited

Definition at line 459 of file DataFormatter.hh.

Constructor & Destructor Documentation

◆ OnClexHull()

CASM::ConfigIO::OnClexHull::OnClexHull ( )

Constructor.

Definition at line 293 of file ConfigIOHull.cc.

Member Function Documentation

◆ _add_rule()

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

inlineprotectedinherited

Definition at line 472 of file DataFormatter.hh.

◆ _clone()

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

inlineoverrideprivatevirtual

Clone.

Implements CASM::BaseValueFormatter< ValueType, DataObject >.

Definition at line 204 of file ConfigIOHull.hh.

◆ _hull()

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

protectedinherited

const Access the Hull object

Definition at line 51 of file ConfigIOHull.cc.

◆ _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<OnClexHull> CASM::ConfigIO::OnClexHull::clone ( ) const

inline

Clone.

Definition at line 191 of file ConfigIOHull.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.

◆ 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]

bool CASM::ConfigIO::OnClexHull::evaluate ( const Configuration & _config ) const

overridevirtual

Check if the Configuration is a hull vertex.

Only returns true for one Configuration out of a set that have identical or almost identical points in composition/energy space

Definition at line 308 of file ConfigIOHull.cc.

◆ evaluate() [2/2]

template<typename ValueType , typename DataObject >

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

pure virtualinherited

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

◆ home()

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

inlineinherited

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

Definition at line 360 of file DataFormatter.hh.

◆ init() [1/2]

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

overrideinherited

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 41 of file ConfigIOHull.cc.

◆ init() [2/2]

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

inlinevirtualinherited

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

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

Definition at line 376 of file DataFormatter.hh.

◆ inject()

template<typename ValueType , typename DataObject >

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

inlineoverridevirtualinherited

Default implementation injects each element, via operator<<.

sets DataStream::failbit if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

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

Definition at line 821 of file DataFormatterTools.hh.

◆ long_header()

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

inlinevirtualinherited

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

Default uses col_header

Definition at line 399 of file DataFormatter.hh.

◆ name()

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

inlineinherited

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

Definition at line 347 of file DataFormatter.hh.

◆ num_passes()

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

inlinevirtualinherited

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

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

Definition at line 424 of file DataFormatter.hh.

◆ operator()()

template<typename ValueType , typename DataObject >

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

inlinevirtualinherited

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

Definition at line 803 of file DataFormatterTools.hh.

◆ parse_args()

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

overridevirtualinherited

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 47 of file ConfigIOHull.cc.

◆ print()

template<typename ValueType , typename DataObject >

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

inlineoverridevirtualinherited

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

Prints "unknown" if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

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

Definition at line 833 of file DataFormatterTools.hh.

◆ set_home()

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

inlineinherited

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

Definition at line 364 of file DataFormatter.hh.

◆ short_header() [1/2]

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

overrideinherited

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 44 of file ConfigIOHull.cc.

◆ short_header() [2/2]

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

inlinevirtualinherited

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

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

Definition at line 417 of file DataFormatter.hh.

◆ to_json()

template<typename ValueType , typename DataObject >

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

inlineoverridevirtualinherited

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

Does nothing if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

Definition at line 847 of file DataFormatterTools.hh.

◆ type()

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

inlinevirtualinherited

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

Definition at line 354 of file DataFormatter.hh.

◆ validate() [1/2]

bool CASM::ConfigIO::OnClexHull::validate ( const Configuration & _config ) const

overridevirtual

Validate that the Configuration has a cluster expanded formation energy per species.

Currently always returns true

Definition at line 301 of file ConfigIOHull.cc.

◆ validate() [2/2]

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

inlinevirtualinherited

Returns true if _data_obj has valid values for requested data.

Default implementation always returns true

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

Definition at line 381 of file DataFormatter.hh.

Member Data Documentation

◆ Desc

const std::string CASM::ConfigIO::OnClexHull::Desc

static

Initial value:

=
    "Whether configuration is a vertex on the *cluster-expanded* "
    "formation_energy "
    "convex hull (i.e., is a *predicted* groundstate)."
    " Only one Configuration out of a set that have identical or almost "
    "identical points in"
    " composition/energy space will return true."
    " Accepts arguments ($selection,$composition,$dim_tol,$bottom_tol)."
    " ($selection may be one of: <filename>, 'ALL', 'CALCULATED', 'MASTER' "
    "<--default)"
    " ($composition may be one of: 'comp', 'atom_frac' <--default)"
    " ($dim_tol: tolerance for detecting composition dimensionality, "
    "default=1e-8)"
    " ($bottom_tol: tolerance for detecting which facets form the convex hull "
    "bottom, default=1e-8)"
    " For 'comp', 'clex(formation_energy)' is used. For 'atom_frac', "
    "'clex(formation_energy_per_atom)' is used."
    " Ex: clex_hull_dist, clex_hull_dist(MASTER,comp)."

Definition at line 185 of file ConfigIOHull.hh.

◆ m_bottom_facet_tol

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

privateinherited

Definition at line 65 of file ConfigIOHull.hh.

◆ m_calculator_map

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

protectedinherited

Definition at line 54 of file ConfigIOHull.hh.

◆ m_composition_type

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

privateinherited

Definition at line 77 of file ConfigIOHull.hh.

◆ m_description

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

privateinherited

Definition at line 486 of file DataFormatter.hh.

◆ m_dist_to_hull_tol

constexpr static double CASM::ConfigIO::BaseHull< bool >::m_dist_to_hull_tol

staticconstexprprotectedinherited

Definition at line 57 of file ConfigIOHull.hh.

◆ m_home

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

mutableprivateinherited

Definition at line 488 of file DataFormatter.hh.

◆ m_hull

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

mutableprivateinherited

Definition at line 68 of file ConfigIOHull.hh.

◆ m_index_rules

IndexContainer CASM::BaseDatumFormatter< DataObject >::m_index_rules

mutableprivateinherited

Definition at line 487 of file DataFormatter.hh.

◆ m_initialized

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

privateinherited

Definition at line 80 of file ConfigIOHull.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_selection

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

privateinherited

Definition at line 72 of file ConfigIOHull.hh.

◆ m_singular_value_tol

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

privateinherited

Definition at line 62 of file ConfigIOHull.hh.

◆ Name

const std::string CASM::ConfigIO::OnClexHull::Name = "on_clex_hull"

static

Definition at line 184 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

Public Types

Public Member Functions

Static Public Attributes

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

◆ OnClexHull()

Member Function Documentation

◆ _add_rule()

◆ _clone()

◆ _hull()

◆ _index_rules()

◆ _parse_index_expression()

◆ clone()

◆ col_header()

◆ description()

◆ evaluate() [1/2]

◆ evaluate() [2/2]

◆ home()

◆ init() [1/2]

◆ init() [2/2]

◆ inject()

◆ long_header()

◆ name()

◆ num_passes()

◆ operator()()

◆ parse_args()

◆ print()

◆ set_home()

◆ short_header() [1/2]

◆ short_header() [2/2]

◆ to_json()

◆ type()

◆ validate() [1/2]

◆ validate() [2/2]

Member Data Documentation

◆ Desc

◆ 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

◆ Name