PrimClex.hh

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#ifndef CASM_PrimClex
#define CASM_PrimClex
 
#include <memory>
 
#include "casm/global/definitions.hh"
 
namespace CASM {
 
class DirectoryStructure;
class ProjectSettings;
struct ClexDescription;
class CompositionConverter;
class ChemicalReference;
class PrimNeighborList;
struct ClexBasisSpecs;
class ClusterSpecs;
class ClexBasis;
class Clexulator;
class ECIContainer;
class Structure;
 
namespace DB {
template <typename T>
class ValDatabase;
template <typename T>
class Database;
class PropertiesDatabase;
class DatabaseHandler;
}  // namespace DB
 
class PrimClex {
 public:
  typedef Structure PrimType;
 
  // **** Constructors ****
 
  explicit PrimClex(ProjectSettings const &_project_settings,
                    std::shared_ptr<PrimType const> _shared_prim);
 
  explicit PrimClex(const fs::path &_root);
 
  PrimClex(const PrimClex &) = delete;
 
  ~PrimClex();
 
  void refresh(bool read_settings = false, bool read_composition = false,
               bool read_chem_ref = false, bool read_configs = false,
               bool clear_clex = false);
 
  // ** Directory path and settings accessors **
 
  ProjectSettings &settings();
 
  const ProjectSettings &settings() const;
 
  bool has_dir() const;
 
  const DirectoryStructure &dir() const;
 
  double crystallography_tol() const;
 
  // ** Composition accessors **
 
  bool has_composition_axes() const;
 
  const CompositionConverter &composition_axes() const;
 
  // ** Chemical reference **
 
  bool has_chemical_reference() const;
 
  const ChemicalReference &chemical_reference() const;
 
  // ** Accessors **
 
  const PrimType &prim() const;
 
  std::shared_ptr<PrimType const> const &shared_prim() const;
 
  Index n_basis() const;
 
  std::shared_ptr<PrimNeighborList> const &shared_nlist() const;
 
  PrimNeighborList &nlist() const;
 
  bool vacancy_allowed() const;
 
  Index vacancy_index() const;
 
  // ** Supercell, Configuration, etc. databases **
 
  template <typename T>
  DB::ValDatabase<T> &generic_db() const;
 
  template <typename T>
  const DB::ValDatabase<T> &const_generic_db() const;
 
  template <typename T>
  DB::Database<T> &db() const;
 
  template <typename T>
  const DB::Database<T> &const_db() const;
 
  template <typename T>
  DB::PropertiesDatabase &db_props(std::string calc_type) const;
 
  template <typename T>
  const DB::PropertiesDatabase &const_db_props(std::string calc_type) const;
 
  DB::DatabaseHandler &db_handler() const;
 
  const DB::DatabaseHandler &const_db_handler() const;
 
  // ** Basis set specs, clexulators, eci ** ------------------
 
  bool has_basis_set_specs(std::string const &basis_set_name) const;
  ClexBasisSpecs const &basis_set_specs(
      std::string const &basis_set_name) const;
  Clexulator clexulator(std::string const &basis_set_name) const;
 
  bool has_eci(const ClexDescription &key) const;
  ECIContainer const &eci(const ClexDescription &key) const;
 
 private:
  struct PrimClexData;
 
  void _init();
 
  std::unique_ptr<PrimClexData> m_data;
};
 
void write_basis_set_data(std::shared_ptr<Structure const> shared_prim,
                          ProjectSettings const &settings,
                          std::string const &basis_set_name,
                          ClexBasisSpecs const &basis_set_specs,
                          PrimNeighborList &prim_neighbor_list);
 
Clexulator make_clexulator(ProjectSettings const &settings,
                           std::string const &basis_set_name,
                           PrimNeighborList &prim_neighbor_list);
 
}  // namespace CASM
#endif