CASM
AClustersApproachtoStatisticalMechanics
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#include <Conversions.hh>
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 25 of file Conversions.hh.
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... | |
CASM::Monte::Conversions::Conversions | ( | const Supercell & | mc_scel | ) |
Definition at line 19 of file Conversions.cc.
CASM::Monte::Conversions::Conversions | ( | const Configuration & | unit_config, |
const Supercell & | mc_scel | ||
) |
Definition at line 23 of file Conversions.cc.
Index CASM::Monte::Conversions::asym_size | ( | ) | const |
Definition at line 107 of file Conversions.cc.
Definition at line 110 of file Conversions.cc.
Definition at line 113 of file Conversions.cc.
Index CASM::Monte::Conversions::bijk_to_asym | ( | const UnitCellCoord & | bijk | ) | const |
Definition at line 93 of file Conversions.cc.
Index CASM::Monte::Conversions::bijk_to_l | ( | const UnitCellCoord & | bijk | ) | const |
Definition at line 87 of file Conversions.cc.
Index CASM::Monte::Conversions::bijk_to_unitl | ( | const UnitCellCoord & | bijk | ) | const |
Definition at line 90 of file Conversions.cc.
Definition at line 150 of file Conversions.cc.
Definition at line 83 of file Conversions.cc.
Definition at line 71 of file Conversions.cc.
UnitCellCoord CASM::Monte::Conversions::l_to_bijk | ( | Index | l | ) | const |
Definition at line 77 of file Conversions.cc.
Definition at line 74 of file Conversions.cc.
Definition at line 80 of file Conversions.cc.
const Supercell & CASM::Monte::Conversions::mc_scel | ( | ) | const |
Definition at line 120 of file Conversions.cc.
Definition at line 130 of file Conversions.cc.
Definition at line 124 of file Conversions.cc.
Definition at line 134 of file Conversions.cc.
Definition at line 127 of file Conversions.cc.
Index CASM::Monte::Conversions::species_index | ( | std::string | species_name | ) | const |
Definition at line 141 of file Conversions.cc.
const std::string & CASM::Monte::Conversions::species_name | ( | Index | species_index | ) | const |
Definition at line 147 of file Conversions.cc.
Index CASM::Monte::Conversions::species_size | ( | ) | const |
Definition at line 138 of file Conversions.cc.
Definition at line 144 of file Conversions.cc.
const Supercell & CASM::Monte::Conversions::unit_scel | ( | ) | const |
Definition at line 117 of file Conversions.cc.
Definition at line 103 of file Conversions.cc.
Definition at line 97 of file Conversions.cc.
UnitCellCoord CASM::Monte::Conversions::unitl_to_bijk | ( | Index | unitl | ) | const |
Definition at line 100 of file Conversions.cc.
Definition at line 76 of file Conversions.hh.
Definition at line 75 of file Conversions.hh.
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private |
Definition at line 69 of file Conversions.hh.
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private |
Definition at line 73 of file Conversions.hh.
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m_occ_to_species[asym][occ_index] -> species_index
Definition at line 79 of file Conversions.hh.
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m_species_to_occ[asym][species_index] -> occ_index
Definition at line 82 of file Conversions.hh.
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private |
Definition at line 70 of file Conversions.hh.
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private |
Definition at line 71 of file Conversions.hh.
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private |
Definition at line 68 of file Conversions.hh.
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private |
Definition at line 74 of file Conversions.hh.