#include <Conversions.hh>

Detailed Description

l: linear index into mc_scel b: prim basis site index ijk: prim unit cell indices bijk: prim basis site index + unit cell indices unitl: ref config basis site index asym: asymmetric unit index

Definition at line 32 of file Conversions.hh.

Public Member Functions
	Conversions (const Supercell &mc_scel)

	Conversions (const Configuration &unit_config, const Supercell &mc_scel)

Index	l_to_b (Index l) const

UnitCell	l_to_ijk (Index l) const

UnitCellCoord	l_to_bijk (Index l) const

Index	l_to_unitl (Index l) const

Index	l_to_asym (Index l) const

Index	bijk_to_l (const UnitCellCoord &bijk) const

Index	bijk_to_unitl (const UnitCellCoord &bijk) const

Index	bijk_to_asym (const UnitCellCoord &bijk) const

Index	unitl_to_b (Index unitl) const

UnitCellCoord	unitl_to_bijk (Index unitl) const

Index	unitl_to_asym (Index unitl) const

Index	asym_size () const

const std::set< Index > &	asym_to_b (Index asym) const

const std::set< Index > &	asym_to_unitl (Index asym) const

const Supercell &	unit_scel () const

const Supercell &	mc_scel () const

Index	occ_size (Index asym) const

Index	species_index (Index asym, Index occ_index) const

Index	occ_index (Index asym, Index species_index) const

bool	species_allowed (Index asym, Index species_index) const

Index	species_size () const

Index	species_index (std::string species_name) const

const Molecule &	species_to_mol (Index species_index) const

const std::string &	species_name (Index species_index) const

Index	components_size (Index species_index) const

Private Attributes
const Supercell *	m_unit_scel

const Supercell *	m_mc_scel

std::vector< Molecule >	m_struc_mol

std::vector< std::string >	m_struc_molname

Index	m_Nasym

std::vector< Index >	m_unitl_to_asym

std::vector< std::set< Index > >	m_asym_to_unitl

std::vector< std::set< Index > >	m_asym_to_b

std::vector< std::vector< Index > >	m_occ_to_species
	m_occ_to_species[asym][occ_index] -> species_index More...

std::vector< std::vector< Index > >	m_species_to_occ
	m_species_to_occ[asym][species_index] -> occ_index More...

Constructor & Destructor Documentation

◆ Conversions() [1/2]

CASM::Monte::Conversions::Conversions ( const Supercell & mc_scel )

Definition at line 25 of file Conversions.cc.

◆ Conversions() [2/2]

CASM::Monte::Conversions::Conversions	(	const Configuration &	unit_config,
		const Supercell &	mc_scel
	)

Definition at line 28 of file Conversions.cc.

Member Function Documentation

◆ asym_size()

Index CASM::Monte::Conversions::asym_size ( ) const

Definition at line 112 of file Conversions.cc.

◆ asym_to_b()

const std::set< Index > & CASM::Monte::Conversions::asym_to_b ( Index asym ) const

Definition at line 113 of file Conversions.cc.

◆ asym_to_unitl()

const std::set< Index > & CASM::Monte::Conversions::asym_to_unitl ( Index asym ) const

Definition at line 116 of file Conversions.cc.

◆ bijk_to_asym()

Index CASM::Monte::Conversions::bijk_to_asym ( const UnitCellCoord & bijk ) const

Definition at line 98 of file Conversions.cc.

◆ bijk_to_l()

Index CASM::Monte::Conversions::bijk_to_l ( const UnitCellCoord & bijk ) const

Definition at line 92 of file Conversions.cc.

◆ bijk_to_unitl()

Index CASM::Monte::Conversions::bijk_to_unitl ( const UnitCellCoord & bijk ) const

Definition at line 95 of file Conversions.cc.

◆ components_size()

Index CASM::Monte::Conversions::components_size ( Index species_index ) const

Definition at line 147 of file Conversions.cc.

◆ l_to_asym()

Index CASM::Monte::Conversions::l_to_asym ( Index l ) const

Definition at line 88 of file Conversions.cc.

◆ l_to_b()

Index CASM::Monte::Conversions::l_to_b ( Index l ) const

Definition at line 78 of file Conversions.cc.

◆ l_to_bijk()

UnitCellCoord CASM::Monte::Conversions::l_to_bijk ( Index l ) const

Definition at line 82 of file Conversions.cc.

◆ l_to_ijk()

UnitCell CASM::Monte::Conversions::l_to_ijk ( Index l ) const

Definition at line 79 of file Conversions.cc.

◆ l_to_unitl()

Index CASM::Monte::Conversions::l_to_unitl ( Index l ) const

Definition at line 85 of file Conversions.cc.

◆ mc_scel()

const Supercell & CASM::Monte::Conversions::mc_scel ( ) const

Definition at line 121 of file Conversions.cc.

◆ occ_index()

Index CASM::Monte::Conversions::occ_index	(	Index	asym,
		Index	species_index
	)		const

Definition at line 129 of file Conversions.cc.

◆ occ_size()

Index CASM::Monte::Conversions::occ_size ( Index asym ) const

Definition at line 123 of file Conversions.cc.

◆ species_allowed()

bool CASM::Monte::Conversions::species_allowed	(	Index	asym,
		Index	species_index
	)		const

Definition at line 133 of file Conversions.cc.

◆ species_index() [1/2]

Index CASM::Monte::Conversions::species_index	(	Index	asym,
		Index	occ_index
	)		const

Definition at line 126 of file Conversions.cc.

◆ species_index() [2/2]

Index CASM::Monte::Conversions::species_index ( std::string species_name ) const

Definition at line 138 of file Conversions.cc.

◆ species_name()

const std::string & CASM::Monte::Conversions::species_name ( Index species_index ) const

Definition at line 144 of file Conversions.cc.

◆ species_size()

Index CASM::Monte::Conversions::species_size ( ) const

Definition at line 137 of file Conversions.cc.

◆ species_to_mol()

const Molecule & CASM::Monte::Conversions::species_to_mol ( Index species_index ) const

Definition at line 141 of file Conversions.cc.

◆ unit_scel()

const Supercell & CASM::Monte::Conversions::unit_scel ( ) const

Definition at line 120 of file Conversions.cc.

◆ unitl_to_asym()

Index CASM::Monte::Conversions::unitl_to_asym ( Index unitl ) const

Definition at line 108 of file Conversions.cc.

◆ unitl_to_b()

Index CASM::Monte::Conversions::unitl_to_b ( Index unitl ) const

Definition at line 102 of file Conversions.cc.

◆ unitl_to_bijk()

UnitCellCoord CASM::Monte::Conversions::unitl_to_bijk ( Index unitl ) const

Definition at line 105 of file Conversions.cc.

Member Data Documentation

◆ m_asym_to_b

std::vector<std::set<Index> > CASM::Monte::Conversions::m_asym_to_b

private

Definition at line 79 of file Conversions.hh.

◆ m_asym_to_unitl

std::vector<std::set<Index> > CASM::Monte::Conversions::m_asym_to_unitl

private

Definition at line 78 of file Conversions.hh.

◆ m_mc_scel

const Supercell* CASM::Monte::Conversions::m_mc_scel

private

Definition at line 72 of file Conversions.hh.

◆ m_Nasym

Index CASM::Monte::Conversions::m_Nasym

private

Definition at line 76 of file Conversions.hh.

◆ m_occ_to_species

std::vector<std::vector<Index> > CASM::Monte::Conversions::m_occ_to_species

private

m_occ_to_species[asym][occ_index] -> species_index

Definition at line 82 of file Conversions.hh.

◆ m_species_to_occ

std::vector<std::vector<Index> > CASM::Monte::Conversions::m_species_to_occ

private

m_species_to_occ[asym][species_index] -> occ_index

Definition at line 85 of file Conversions.hh.

◆ m_struc_mol

std::vector<Molecule> CASM::Monte::Conversions::m_struc_mol

private

Definition at line 73 of file Conversions.hh.

◆ m_struc_molname

std::vector<std::string> CASM::Monte::Conversions::m_struc_molname

private

Definition at line 74 of file Conversions.hh.

◆ m_unit_scel

const Supercell* CASM::Monte::Conversions::m_unit_scel

private

Definition at line 71 of file Conversions.hh.

◆ m_unitl_to_asym

std::vector<Index> CASM::Monte::Conversions::m_unitl_to_asym

private

Definition at line 77 of file Conversions.hh.

The documentation for this class was generated from the following files:

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/Conversions.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/Conversions.cc

Detailed Description

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ Conversions() [1/2]

◆ Conversions() [2/2]

Member Function Documentation

◆ asym_size()

◆ asym_to_b()

◆ asym_to_unitl()

◆ bijk_to_asym()

◆ bijk_to_l()

◆ bijk_to_unitl()

◆ components_size()

◆ l_to_asym()

◆ l_to_b()

◆ l_to_bijk()

◆ l_to_ijk()

◆ l_to_unitl()

◆ mc_scel()

◆ occ_index()

◆ occ_size()

◆ species_allowed()

◆ species_index() [1/2]

◆ species_index() [2/2]

◆ species_name()

◆ species_size()

◆ species_to_mol()

◆ unit_scel()

◆ unitl_to_asym()

◆ unitl_to_b()

◆ unitl_to_bijk()

Member Data Documentation

◆ m_asym_to_b

◆ m_asym_to_unitl

◆ m_mc_scel

◆ m_Nasym

◆ m_occ_to_species

◆ m_species_to_occ

◆ m_struc_mol

◆ m_struc_molname

◆ m_unit_scel

◆ m_unitl_to_asym