CASM  1.1.0
A Clusters Approach to Statistical Mechanics
CASM::Monte::Conversions Class Reference

#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 Supercellunit_scel () const
 
const Supercellmc_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 Moleculespecies_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 Supercellm_unit_scel
 
const Supercellm_mc_scel
 
std::vector< Moleculem_struc_mol
 
std::vector< std::string > m_struc_molname
 
Index m_Nasym
 
std::vector< Indexm_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: