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CASM
AClustersApproachtoStatisticalMechanics
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CASM
AClustersApproachtoStatisticalMechanics
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#include <PrimClex.hh>
Inheritance diagram for CASM::PrimClex:PrimClex is the top-level data structure for a CASM project.
The PrimClex provides access to:
primDefinition at line 52 of file PrimClex.hh.
Public Types | |
| typedef ConfigIterator < Configuration, PrimClex > | config_iterator |
| typedef ConfigIterator< const Configuration, const PrimClex > | config_const_iterator |
Public Member Functions | |
| PrimClex (const Structure &_prim, const Logging &logging=Logging()) | |
| Initial construction of a PrimClex, from a primitive Structure. More... | |
| PrimClex (const fs::path &_root, const Logging &logging=Logging()) | |
| void | refresh (bool read_settings=false, bool read_composition=false, bool read_chem_ref=false, bool read_configs=false, bool clear_clex=false) |
| Reload PrimClex data from settings. More... | |
| std::string | name () const |
| Return project name. More... | |
| const DirectoryStructure & | dir () const |
| ProjectSettings & | settings () |
| const ProjectSettings & | settings () const |
| double | crystallography_tol () const |
| double | lin_alg_tol () const |
| fs::path | get_path () const |
| Return casm project directory path. More... | |
| fs::path | get_path (const Index &scel_index) const |
| Return supercell directory path. More... | |
| fs::path | get_path (const Index &scel_index, const Index &config_index) const |
| Return configuration directory path. More... | |
| fs::path | get_config_list_path () const |
| Return config_list.json file path. More... | |
| bool | has_composition_axes () const |
| check if CompositionConverter object initialized More... | |
| const CompositionConverter & | composition_axes () const |
| const Access CompositionConverter object More... | |
| bool | has_chemical_reference () const |
| check if ChemicalReference object initialized More... | |
| const ChemicalReference & | chemical_reference () const |
| const Access ChemicalReference object More... | |
| const Structure & | get_prim () const |
| const Access to primitive Structure More... | |
| PrimNeighborList & | nlist () const |
| Access to the primitive neighbor list. More... | |
| bool | vacancy_allowed () const |
| returns true if vacancy are an allowed species More... | |
| Index | vacancy_index () const |
| returns the index of vacancies in composition vectors More... | |
| boost::container::stable_vector < Supercell > & | get_supercell_list () |
| Access entire supercell_list. More... | |
| const boost::container::stable_vector < Supercell > & | get_supercell_list () const |
| const Access entire supercell_list More... | |
| const Supercell & | get_supercell (Index i) const |
| const Access supercell by index More... | |
| Supercell & | get_supercell (Index i) |
| Access supercell by index. More... | |
| const Supercell & | get_supercell (std::string scellname) const |
| const Access supercell by name More... | |
| Supercell & | get_supercell (std::string scellname) |
| Access supercell by name. More... | |
| Supercell & | get_supercell (const Lattice &lat) |
| Access supercell by Lattice, adding if necessary. More... | |
| const Configuration & | configuration (const std::string &configname) const |
| access configuration by name (of the form "scellname/[NUMBER]", e.g., ("SCEL1_1_1_1_0_0_0/0") More... | |
| Configuration & | configuration (const std::string &configname) |
| config_iterator | config_begin () |
| Configuration iterator: begin. More... | |
| config_iterator | config_end () |
| Configuration iterator: end. More... | |
| config_const_iterator | config_begin () const |
| Configuration iterator: begin. More... | |
| config_const_iterator | config_end () const |
| Configuration iterator: end. More... | |
| config_const_iterator | config_cbegin () const |
| const Configuration iterator: begin More... | |
| config_const_iterator | config_cend () const |
| const Configuration iterator: end More... | |
| config_iterator | selected_config_begin () |
| Configuration iterator: begin. More... | |
| config_iterator | selected_config_end () |
| Configuration iterator: end. More... | |
| config_const_iterator | selected_config_cbegin () const |
| const Configuration iterator: begin More... | |
| config_const_iterator | selected_config_cend () const |
| const Configuration iterator: end More... | |
| Eigen::MatrixXd | shift_vectors () const |
| private: More... | |
| void | set_composition_axes (const CompositionConverter &_converter) |
| Sets the composition axes. More... | |
| void | write_config_list (std::set< std::string > scel_to_delete={}) |
| void | generate_supercells (const ScelEnumProps &enum_props) |
| Use the given CSPECS. More... | |
| void | print_enum_info (std::ostream &stream) |
| void | print_supercells (std::set< std::string > scel_to_delete={}) const |
| void | print_supercells (std::ostream &stream, std::set< std::string > scel_to_delete={}) const |
| void | read_supercells (std::istream &stream) |
| void | print_clex_configurations () |
| void | read_config_list () |
| void | read_scel_props (int scel_index, const std::string &JSON_output) |
| Fill up props of every configuration for a partucluar supercell. This will be deprecated when props disappears. More... | |
| void | read_all_scel_props (const std::string &JSON_output) |
| Call read_config_props on every Supercell. More... | |
| int | amount_selected () const |
| Count over the number of configurations that are selected in all supercells. More... | |
| bool | contains_supercell (std::string scellname, Index &index) const |
| bool | contains_supercell (const Supercell &scel) const |
| bool | contains_supercell (const Supercell &scel, Index &index) const |
| Index | add_supercell (const Lattice &superlat) |
| Index | add_canonical_supercell (const Lattice &superlat) |
| Eigen::Matrix3i | calc_transf_mat (const Lattice &superlat) const |
| void | set_global_dof_state (const Configuration &curr_config) const |
| Set internal values of each DoFEnvironment. More... | |
| void | set_local_dof_state (const Configuration &curr_config, Index l) const |
| bool | has_orbitree (const ClexDescription &key) const |
| const Access to global orbitree More... | |
| const SiteOrbitree & | orbitree (const ClexDescription &key) const |
| bool | has_clexulator (const ClexDescription &key) const |
| Clexulator | clexulator (const ClexDescription &key) const |
| bool | has_eci (const ClexDescription &key) const |
| const ECIContainer & | eci (const ClexDescription &key) const |
| Log & | log () const |
| Log & | debug_log () const |
| Log & | err_log () const |
Static Public Member Functions | |
| static Logging | null () |
Private Member Functions | |
| void | _init () |
| Initialization routines. More... | |
Private Attributes | |
| fs::path | root |
| DirectoryStructure | m_dir |
| ProjectSettings | m_settings |
| Structure | prim |
| bool | m_vacancy_allowed |
| Index | m_vacancy_index |
| DoFManager | m_dof_manager |
| boost::container::stable_vector < Supercell > | supercell_list |
| Contains all the supercells that were involved in the enumeration. More... | |
| bool | m_has_composition_axes = false |
| CompositionConverter | m_comp_converter |
| notstd::cloneable_ptr < ChemicalReference > | m_chem_ref |
| notstd::cloneable_ptr < PrimNeighborList > | m_nlist |
| std::map< ClexDescription, SiteOrbitree > | m_orbitree |
| std::map< ClexDescription, Clexulator > | m_clexulator |
| std::map< ClexDescription, ECIContainer > | m_eci |
1.8.8