CASM::ConfigIO Namespace Reference

Detailed Description

Contains ConfigIO classes and functions.

Classes
class	AtomFrac
	Returns fraction of all species that are a particular species, excluding vacancies. More...
class	BaseHull
	Base class for hull info formatters. More...
class	Clex
	Returns predicted formation energy. More...
class	ClexHullDist
	Returns the distance, in eV, of a configuration's clex(formation_energy_per_atom) above the predicted convex hull. More...
class	Comp
	Calculate param composition of a Configuration. More...
class	CompN
	Calculate number of each species per unit cell. More...
class	Corr
	Returns correlation values. More...
class	DoFStrain
	The strain of the configuration due to relaxation, measured relative to ideal lattice vectors. More...
class	HullDist
	Returns the distance, in eV, of a configuration's formation_energy_per_atom above the convex hull. More...
class	MagBase
	Returns the site-specific magnetic moments. More...
class	Novelty
	A DatumFormatter class to measure the 'novelty' of a configuration with respect to a population of configurations Larger numbers indicate a more novel configuration, and a very large number (>~100) indicates a configuration that is linearly independent from the population (in terms of its correlations) More...
class	OnClexHull
	Returns a boolean indicating if a Configuration is a predicted convex hull vertex. More...
class	OnHull
	Returns a boolean indicating if a Configuration is a convex hull vertex. More...
class	RelaxationStrain
	The strain of the configuration due to relaxation, measured relative to ideal lattice vectors. More...
class	Selected
	Returns true if configuration is specified in given selection (default: MASTER) More...
class	SiteFrac
	Returns fraction of sites occupied by a species, including vacancies. More...
class	StrucScore
	Evaluates the mapping of a configuration onto an arbitrary primitive structure. More...
class	TestCompN
	Calculate number of each species per unit cell. More...

Typedefs
template<typename ValueType >
using	GenericConfigFormatter = GenericDatumFormatter< ValueType, Configuration >
	Template alias for Configuration formatters of specified ValueType. More...
template<typename ValueType >
using	ConstantValue = ConstantValueFormatter< ValueType, Configuration >
typedef AtomFrac	SpeciesFrac
	In the future, AtomFrac will actually be atoms only. More...

Functions
ConfigIO::GenericConfigFormatter < std::string >	configname ()
	Constructs DataFormmaterDictionary containing all Configuration DatumFormatters. More...
ConfigIO::GenericConfigFormatter < std::string >	scelname ()
ConfigIO::GenericConfigFormatter < std::string >	calc_status ()
ConfigIO::GenericConfigFormatter < std::string >	failure_type ()
ConfigIO::GenericConfigFormatter < Index >	scel_size ()
ConfigIO::GenericConfigFormatter < Index >	multiplicity ()
ConfigIO::GenericConfigFormatter < std::string >	subgroup_name ()
template<bool IsConst>
ConfigIO::Selected	selected_in (const ConfigSelection< IsConst > &_selection)
ConfigIO::Selected	selected_in ()
ConfigIO::GenericConfigFormatter < bool >	is_calculated ()
ConfigIO::GenericConfigFormatter < bool >	is_primitive ()
ConfigIO::GenericConfigFormatter < bool >	is_canonical ()
ConfigIO::GenericConfigFormatter < double >	relaxed_energy ()
ConfigIO::GenericConfigFormatter < double >	relaxed_energy_per_species ()
ConfigIO::GenericConfigFormatter < double >	reference_energy ()
ConfigIO::GenericConfigFormatter < double >	reference_energy_per_species ()
ConfigIO::GenericConfigFormatter < double >	formation_energy ()
ConfigIO::GenericConfigFormatter < double >	formation_energy_per_species ()
Generic1DDatumFormatter < std::vector< double > , Configuration >	relaxation_strain ()
ConfigIO::GenericConfigFormatter < double >	rms_force ()
ConfigIO::GenericConfigFormatter < double >	basis_deformation ()
ConfigIO::GenericConfigFormatter < double >	lattice_deformation ()
ConfigIO::GenericConfigFormatter < double >	volume_relaxation ()
ConfigIO::GenericConfigFormatter < double >	relaxed_magmom ()
ConfigIO::GenericConfigFormatter < double >	relaxed_magmom_per_species ()
Hull::CalculatorOptions	hull_calculator_options ()
	Returns a map containing default hull calculators. More...
Hull::CalculatorOptions	clex_hull_calculator_options ()
	Returns a map containing default clex hull calculators. More...
std::string	default_hull_calculator ()
	Returns "atom_frac". More...
template<>
Selected	selected_in (const ConfigSelection< true > &_selection)
template<>
Selected	selected_in (const ConfigSelection< false > &_selection)
GenericConfigFormatter < std::string >	pointgroup_name ()
GenericConfigFormatter < std::string >	test_configname ()

Typedef Documentation

template<typename ValueType >

using CASM::ConfigIO::ConstantValue = typedef ConstantValueFormatter<ValueType, Configuration>

Definition at line 76 of file ConfigIO.hh.

template<typename ValueType >

using CASM::ConfigIO::GenericConfigFormatter = typedef GenericDatumFormatter<ValueType, Configuration>

Template alias for Configuration formatters of specified ValueType.

Definition at line 72 of file ConfigIO.hh.

typedef AtomFrac CASM::ConfigIO::SpeciesFrac

In the future, AtomFrac will actually be atoms only.

Definition at line 233 of file ConfigIO.hh.

Function Documentation

GenericConfigFormatter< double > CASM::ConfigIO::basis_deformation

(

)

Definition at line 492 of file ConfigIO.cc.

GenericConfigFormatter< std::string > CASM::ConfigIO::calc_status

(

)

Definition at line 358 of file ConfigIO.cc.

Hull::CalculatorOptions CASM::ConfigIO::clex_hull_calculator_options

(

)

Returns a map containing default clex hull calculators.

Definition at line 20 of file ConfigIOHull.cc.

GenericConfigFormatter< std::string > CASM::ConfigIO::configname

(

)

Constructs DataFormmaterDictionary containing all Configuration DatumFormatters.

Definition at line 340 of file ConfigIO.cc.

std::string CASM::ConfigIO::default_hull_calculator

(

)

Returns "atom_frac".

Definition at line 31 of file ConfigIOHull.cc.

GenericConfigFormatter< std::string > CASM::ConfigIO::failure_type

(

)

Definition at line 365 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::formation_energy

(

)

Definition at line 439 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::formation_energy_per_species

(

)

Definition at line 448 of file ConfigIO.cc.

Hull::CalculatorOptions CASM::ConfigIO::hull_calculator_options

(

)

Returns a map containing default hull calculators.

Definition at line 12 of file ConfigIOHull.cc.

GenericConfigFormatter< bool > CASM::ConfigIO::is_calculated

(

)

Definition at line 467 of file ConfigIO.cc.

GenericConfigFormatter< bool > CASM::ConfigIO::is_canonical

(

)

Definition at line 479 of file ConfigIO.cc.

GenericConfigFormatter< bool > CASM::ConfigIO::is_primitive

(

)

Definition at line 473 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::lattice_deformation

(

)

Definition at line 499 of file ConfigIO.cc.

GenericConfigFormatter< Index > CASM::ConfigIO::multiplicity

(

)

Definition at line 381 of file ConfigIO.cc.

GenericConfigFormatter<std::string> CASM::ConfigIO::pointgroup_name

(

)

Definition at line 389 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::reference_energy

(

)

Definition at line 423 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::reference_energy_per_species

(

)

Definition at line 431 of file ConfigIO.cc.

Generic1DDatumFormatter<std::vector<double>, Configuration > CASM::ConfigIO::relaxation_strain

(

)

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_energy

(

)

Definition at line 407 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_energy_per_species

(

)

Definition at line 415 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_magmom

(

)

Definition at line 513 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_magmom_per_species

(

)

Definition at line 520 of file ConfigIO.cc.

GenericConfigFormatter< double > CASM::ConfigIO::rms_force

(

)

Definition at line 485 of file ConfigIO.cc.

GenericConfigFormatter< Index > CASM::ConfigIO::scel_size

(

)

Definition at line 373 of file ConfigIO.cc.

GenericConfigFormatter< std::string > CASM::ConfigIO::scelname

(

)

Definition at line 348 of file ConfigIO.cc.

template<>

Selected CASM::ConfigIO::selected_in

(

const ConfigSelection< true > &

_selection

)

Definition at line 326 of file ConfigIO.cc.

template<>

Selected CASM::ConfigIO::selected_in

(

const ConfigSelection< false > &

_selection

)

Definition at line 331 of file ConfigIO.cc.

template<bool IsConst>

ConfigIO::Selected CASM::ConfigIO::selected_in

(

const ConfigSelection< IsConst > &

_selection

)

Selected CASM::ConfigIO::selected_in

(

)

Definition at line 335 of file ConfigIO.cc.

ConfigIO::GenericConfigFormatter<std::string> CASM::ConfigIO::subgroup_name

(

)

ConfigIO::GenericConfigFormatter< std::string > CASM::ConfigIO::test_configname

(

)

Definition at line 14 of file TestConfigname.cc.

GenericConfigFormatter< double > CASM::ConfigIO::volume_relaxation

(

)

Definition at line 506 of file ConfigIO.cc.