CASM::PrimClex::PrimClexData Struct Reference

Detailed Description

Definition at line 45 of file PrimClex.cc.

Public Types
typedef PrimClex::PrimType	PrimType
typedef std::shared_ptr< PrimType const >	PrimType_ptr
typedef std::string	BasisSetName

Public Member Functions
	PrimClexData (ProjectSettings const &_project_settings, std::shared_ptr< PrimType const > _shared_prim)
	PrimClexData (const fs::path &_root)
	~PrimClexData ()

Public Attributes
ProjectSettings	settings
PrimType_ptr	prim_ptr
bool	vacancy_allowed
Index	vacancy_index
std::unique_ptr< DB::DatabaseHandler >	db_handler
bool	has_composition_axes = false
CompositionConverter	comp_converter
notstd::cloneable_ptr< ChemicalReference >	chem_ref
std::shared_ptr< PrimNeighborList >	nlist
std::map< BasisSetName, ClexBasisSpecs >	basis_set_specs
std::map< BasisSetName, ClexBasis >	clex_basis
std::map< BasisSetName, Clexulator >	clexulator
std::map< ClexDescription, ECIContainer >	eci

Member Typedef Documentation

BasisSetName

typedef std::string CASM::PrimClex::PrimClexData::BasisSetName

Definition at line 88 of file PrimClex.cc.

PrimType

typedef PrimClex::PrimType CASM::PrimClex::PrimClexData::PrimType

Definition at line 46 of file PrimClex.cc.

PrimType_ptr

typedef std::shared_ptr<PrimType const> CASM::PrimClex::PrimClexData::PrimType_ptr

Definition at line 47 of file PrimClex.cc.

Constructor & Destructor Documentation

PrimClexData() [1/2]

CASM::PrimClex::PrimClexData::PrimClexData ( ProjectSettings const &  _project_settings, std::shared_ptr< PrimType const >  _shared_prim  )

inline

Definition at line 49 of file PrimClex.cc.

PrimClexData() [2/2]

CASM::PrimClex::PrimClexData::PrimClexData ( const fs::path &  _root )

inline

Definition at line 56 of file PrimClex.cc.

~PrimClexData()

CASM::PrimClex::PrimClexData::~PrimClexData ( )

inline

Definition at line 63 of file PrimClex.cc.

Member Data Documentation

basis_set_specs

std::map<BasisSetName, ClexBasisSpecs> CASM::PrimClex::PrimClexData::basis_set_specs

mutable

Definition at line 89 of file PrimClex.cc.

chem_ref

notstd::cloneable_ptr<ChemicalReference> CASM::PrimClex::PrimClexData::chem_ref

ChemicalReference specifies a reference for formation energies, chemical potentials, etc.

Definition at line 81 of file PrimClex.cc.

clex_basis

std::map<BasisSetName, ClexBasis> CASM::PrimClex::PrimClexData::clex_basis

mutable

Definition at line 90 of file PrimClex.cc.

clexulator

std::map<BasisSetName, Clexulator> CASM::PrimClex::PrimClexData::clexulator

mutable

Definition at line 91 of file PrimClex.cc.

comp_converter

CompositionConverter CASM::PrimClex::PrimClexData::comp_converter

Definition at line 77 of file PrimClex.cc.

db_handler

std::unique_ptr<DB::DatabaseHandler> CASM::PrimClex::PrimClexData::db_handler

Definition at line 71 of file PrimClex.cc.

eci

std::map<ClexDescription, ECIContainer> CASM::PrimClex::PrimClexData::eci

mutable

Definition at line 92 of file PrimClex.cc.

has_composition_axes

bool CASM::PrimClex::PrimClexData::has_composition_axes = false

CompositionConverter specifies parameteric composition axes and converts between parametric composition and mol composition

Definition at line 76 of file PrimClex.cc.

nlist

std::shared_ptr<PrimNeighborList> CASM::PrimClex::PrimClexData::nlist

mutable

Stores the neighboring UnitCell and which sublattices to include in neighbor lists

• mutable for lazy construction

Definition at line 86 of file PrimClex.cc.

prim_ptr

PrimType_ptr CASM::PrimClex::PrimClexData::prim_ptr

Definition at line 67 of file PrimClex.cc.

settings

ProjectSettings CASM::PrimClex::PrimClexData::settings

Definition at line 65 of file PrimClex.cc.

vacancy_allowed

bool CASM::PrimClex::PrimClexData::vacancy_allowed

Definition at line 68 of file PrimClex.cc.

vacancy_index

Index CASM::PrimClex::PrimClexData::vacancy_index

Definition at line 69 of file PrimClex.cc.

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The documentation for this struct was generated from the following file:

• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clex/PrimClex.cc