CASM::ConfigIO Namespace Reference

Detailed Description

Contains ConfigIO classes and functions.

Classes
class	Comp
	Calculate param composition of a Configuration. More...
class	CompN
	Calculate number of each species per unit cell. More...
class	SiteFrac
	Returns fraction of sites occupied by a species, including vacancies. More...
class	AtomFrac
	Returns fraction of all species that are a particular species, excluding vacancies. More...
class	Corr
	Returns correlation values. More...
class	CorrContribution
	Returns correlation values. More...
class	PointCorr
	Returns point correlation values. More...
class	GradCorr
	Returns correlation values. More...
class	Clex
	Returns predicted formation energy. More...
class	BaseHull
	Base class for hull info formatters. More...
class	OnHull
	Returns a boolean indicating if a Configuration is a convex hull vertex. More...
class	HullDist
	Returns the distance, in eV, of a configuration's formation_energy_per_atom above the convex hull. More...
class	OnClexHull
	Returns a boolean indicating if a Configuration is a predicted convex hull vertex. More...
class	ClexHullDist
	Returns the distance, in eV, of a configuration's clex(formation_energy_per_atom) above the predicted convex hull. 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	RelaxationStrain
	The strain of the configuration due to relaxation, measured relative to ideal lattice vectors. More...
class	DoFStrain
	The strain DoF value of the configuration. More...
class	StrucScore
	Evaluates the mapping of a configuration onto an arbitrary primitive structure. 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< std::string >	diff_trans_endpoint_of ()
ConfigIO::GenericConfigFormatter< Index >	scel_size ()
ConfigIO::GenericConfigFormatter< Index >	multiplicity ()
ConfigIO::GenericConfigFormatter< std::string >	point_group_name ()
ConfigIO::GenericConfigFormatter< bool >	is_calculated ()
ConfigIO::GenericConfigFormatter< bool >	is_primitive ()
ConfigIO::GenericConfigFormatter< bool >	is_canonical ()
ConfigIO::GenericConfigFormatter< double >	relaxed_energy ()
ConfigIO::GenericConfigFormatter< double >	energy ()
ConfigIO::GenericConfigFormatter< double >	relaxed_energy_per_species ()
ConfigIO::GenericConfigFormatter< double >	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 >	atomic_deformation ()
ConfigIO::GenericConfigFormatter< double >	lattice_deformation ()
ConfigIO::GenericConfigFormatter< double >	volume_relaxation ()
ConfigIO::GenericConfigFormatter< double >	relaxed_magmom ()
ConfigIO::GenericConfigFormatter< double >	relaxed_magmom_per_species ()
ConfigIO::GenericConfigFormatter< jsonParser >	structure ()
ConfigIO::GenericConfigFormatter< jsonParser >	config ()
ConfigIO::GenericConfigFormatter< jsonParser >	properties ()
ConfigIO::GenericConfigFormatter< std::string >	poscar ()
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...

Typedef Documentation

ConstantValue

template<typename ValueType >

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

Definition at line 68 of file ConfigIO.hh.

GenericConfigFormatter

template<typename ValueType >

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

Template alias for Configuration formatters of specified ValueType.

Definition at line 65 of file ConfigIO.hh.

SpeciesFrac

typedef AtomFrac CASM::ConfigIO::SpeciesFrac

In the future, AtomFrac will actually be atoms only.

Definition at line 191 of file ConfigIO.hh.

Function Documentation

atomic_deformation()

GenericConfigFormatter< double > CASM::ConfigIO::atomic_deformation

(

)

Definition at line 730 of file ConfigIO.cc.

calc_status()

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

(

)

Definition at line 577 of file ConfigIO.cc.

clex_hull_calculator_options()

Hull::CalculatorOptions CASM::ConfigIO::clex_hull_calculator_options

(

)

Returns a map containing default clex hull calculators.

Definition at line 25 of file ConfigIOHull.cc.

config()

ConfigIO::GenericConfigFormatter< jsonParser > CASM::ConfigIO::config

(

)

Definition at line 777 of file ConfigIO.cc.

configname()

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

(

)

Constructs DataFormmaterDictionary containing all Configuration DatumFormatters.

Definition at line 563 of file ConfigIO.cc.

default_hull_calculator()

std::string CASM::ConfigIO::default_hull_calculator

(

)

Returns "atom_frac".

Definition at line 36 of file ConfigIOHull.cc.

diff_trans_endpoint_of()

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

(

)

energy()

GenericConfigFormatter< double > CASM::ConfigIO::energy

(

)

Definition at line 634 of file ConfigIO.cc.

energy_per_species()

GenericConfigFormatter< double > CASM::ConfigIO::energy_per_species

(

)

Definition at line 648 of file ConfigIO.cc.

failure_type()

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

(

)

Definition at line 588 of file ConfigIO.cc.

formation_energy()

GenericConfigFormatter< double > CASM::ConfigIO::formation_energy

(

)

Definition at line 670 of file ConfigIO.cc.

formation_energy_per_species()

GenericConfigFormatter< double > CASM::ConfigIO::formation_energy_per_species

(

)

Definition at line 678 of file ConfigIO.cc.

hull_calculator_options()

Hull::CalculatorOptions CASM::ConfigIO::hull_calculator_options

(

)

Returns a map containing default hull calculators.

Definition at line 15 of file ConfigIOHull.cc.

is_calculated()

GenericConfigFormatter< bool > CASM::ConfigIO::is_calculated

(

)

Definition at line 697 of file ConfigIO.cc.

is_canonical()

GenericConfigFormatter< bool > CASM::ConfigIO::is_canonical

(

)

Definition at line 714 of file ConfigIO.cc.

is_primitive()

GenericConfigFormatter< bool > CASM::ConfigIO::is_primitive

(

)

Definition at line 707 of file ConfigIO.cc.

lattice_deformation()

GenericConfigFormatter< double > CASM::ConfigIO::lattice_deformation

(

)

Definition at line 738 of file ConfigIO.cc.

multiplicity()

GenericConfigFormatter< Index > CASM::ConfigIO::multiplicity

(

)

Definition at line 608 of file ConfigIO.cc.

point_group_name()

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

(

)

Definition at line 618 of file ConfigIO.cc.

poscar()

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

(

)

Definition at line 793 of file ConfigIO.cc.

properties()

ConfigIO::GenericConfigFormatter< jsonParser > CASM::ConfigIO::properties

(

)

Definition at line 785 of file ConfigIO.cc.

reference_energy()

GenericConfigFormatter< double > CASM::ConfigIO::reference_energy

(

)

Definition at line 654 of file ConfigIO.cc.

reference_energy_per_species()

GenericConfigFormatter< double > CASM::ConfigIO::reference_energy_per_species

(

)

Definition at line 662 of file ConfigIO.cc.

relaxation_strain()

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

(

)

relaxed_energy()

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_energy

(

)

Definition at line 627 of file ConfigIO.cc.

relaxed_energy_per_species()

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_energy_per_species

(

)

Definition at line 641 of file ConfigIO.cc.

relaxed_magmom()

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_magmom

(

)

Definition at line 752 of file ConfigIO.cc.

relaxed_magmom_per_species()

GenericConfigFormatter< double > CASM::ConfigIO::relaxed_magmom_per_species

(

)

Definition at line 759 of file ConfigIO.cc.

rms_force()

GenericConfigFormatter< double > CASM::ConfigIO::rms_force

(

)

Definition at line 722 of file ConfigIO.cc.

scel_size()

GenericConfigFormatter< Index > CASM::ConfigIO::scel_size

(

)

Definition at line 599 of file ConfigIO.cc.

scelname()

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

(

)

Definition at line 569 of file ConfigIO.cc.

structure()

ConfigIO::GenericConfigFormatter< jsonParser > CASM::ConfigIO::structure

(

)

Definition at line 766 of file ConfigIO.cc.

volume_relaxation()

GenericConfigFormatter< double > CASM::ConfigIO::volume_relaxation

(

)

Definition at line 745 of file ConfigIO.cc.