ScelDatabaseTools.hh

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#ifndef CASM_ScelDatabaseTools
#define CASM_ScelDatabaseTools
 
#include "casm/database/ScelDatabase.hh"
 
namespace CASM {
 
namespace DB {
 
// Note: Supercell is being transitioned to no longer have a `PrimClex const *`.
// While this is occuring there are overloads of these functions with and
// without a `PrimClex const *`. Currently, the `PrimClex const *` is required
// for Configuration calculated properties, but not for enumeration without
// calculated properties.
 
// /// Return const reference to canonical equivalent supercell in the supercell
// database Supercell const &canonical_supercell(
//   Supercell const &supercell,
//   PrimClex const *primclex,
//   Database<Supercell> &supercell_db);
//
// /// Make canonical supercell and insert into supercell database
// std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
//   PrimClex const *primclex,
//   Lattice const &super_lattice,
//   Database<Supercell> &supercell_db);
//
// /// Make canonical supercell and insert into supercell database
// std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
//   PrimClex const *primclex,
//   Eigen::Matrix3l const &transformation_matrix_to_super,
//   Database<Supercell> &supercell_db);
 
Supercell const &canonical_supercell(Supercell const &supercell,
                                     Database<Supercell> &supercell_db);
 
std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
    std::shared_ptr<Structure const> const &shared_prim,
    Lattice const &super_lattice, Database<Supercell> &supercell_db);
 
std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
    std::shared_ptr<Structure const> const &shared_prim,
    Eigen::Matrix3l const &transformation_matrix_to_super,
    Database<Supercell> &supercell_db);
 
std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
    Supercell const &supercell, Database<Supercell> &supercell_db);
 
template <typename EnumeratorType>
std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
    EnumeratorType const &enumerator, Supercell const &supercell,
    Database<Supercell> &supercell_db);
}  // namespace DB
}  // namespace CASM
 
#endif