#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 191 of file ConfigIOHull.hh.

Public Types
enum	FormatterType

typedef Configuration	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...

void	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...

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

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	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 jsonParser &	to_json (const Configuration &_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 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
static constexpr double	m_dist_to_hull_tol

Private Member Functions
OnClexHull *	_clone () const override
	Clone. More...

Member Typedef Documentation

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

inherited

Definition at line 313 of file DataFormatter.hh.

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

inherited

Definition at line 316 of file DataFormatter.hh.

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

inherited

Definition at line 315 of file DataFormatter.hh.

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

protectedinherited

Definition at line 435 of file DataFormatter.hh.

Member Enumeration Documentation

enum CASM::BaseDatumFormatter::FormatterType

inherited

Definition at line 314 of file DataFormatter.hh.

Constructor & Destructor Documentation

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

Constructor.

Definition at line 124 of file ConfigIOHull.cc.

Member Function Documentation

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

inlineprotectedinherited

Definition at line 447 of file DataFormatter.hh.

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

inlineoverrideprivatevirtual

Clone.

Implements CASM::BaseValueFormatter< bool, Configuration >.

Definition at line 216 of file ConfigIOHull.hh.

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

protectedinherited

const Access the Hull object

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

inlineprotectedinherited

Definition at line 451 of file DataFormatter.hh.

void CASM::BaseDatumFormatter< Configuration >::_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<OnClexHull> CASM::ConfigIO::OnClexHull::clone ( ) const

inline

Clone.

Definition at line 203 of file ConfigIOHull.hh.

virtual std::vector<std::string> CASM::BaseDatumFormatter< Configuration >::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

Definition at line 373 of file DataFormatter.hh.

const std::string& CASM::BaseDatumFormatter< Configuration >::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.

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

Implements CASM::BaseValueFormatter< bool, Configuration >.

Definition at line 139 of file ConfigIOHull.cc.

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

inlineinherited

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

Definition at line 341 of file DataFormatter.hh.

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

overridevirtualinherited

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

Reimplemented from CASM::BaseDatumFormatter< Configuration >.

virtual void CASM::BaseValueFormatter< bool , 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

Implements CASM::BaseDatumFormatter< Configuration >.

Definition at line 747 of file DataFormatterTools.hh.

virtual std::string CASM::BaseDatumFormatter< Configuration >::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< Configuration >::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< Configuration >::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)

Definition at line 406 of file DataFormatter.hh.

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

inlinevirtualinherited

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

Definition at line 729 of file DataFormatterTools.hh.

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< Configuration >.

virtual void CASM::BaseValueFormatter< bool , 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

Implements CASM::BaseDatumFormatter< Configuration >.

Definition at line 757 of file DataFormatterTools.hh.

void CASM::BaseDatumFormatter< Configuration >::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.

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

overridevirtualinherited

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"

Reimplemented from CASM::BaseDatumFormatter< Configuration >.

virtual jsonParser& CASM::BaseValueFormatter< bool , 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

Implements CASM::BaseDatumFormatter< Configuration >.

Definition at line 769 of file DataFormatterTools.hh.

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

inlinevirtualinherited

Definition at line 336 of file DataFormatter.hh.

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

Reimplemented from CASM::BaseDatumFormatter< Configuration >.

Definition at line 131 of file ConfigIOHull.cc.

Member Data Documentation

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 196 of file ConfigIOHull.hh.

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

protectedinherited

Definition at line 59 of file ConfigIOHull.hh.

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

staticprotectedinherited

Definition at line 62 of file ConfigIOHull.hh.

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

static

Definition at line 195 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

Member Typedef Documentation

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation