ScelDatabaseTools.cc

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#include "casm/database/ScelDatabaseTools.hh"
 
#include "casm/clex/PrimClex.hh"
#include "casm/crystallography/CanonicalForm.hh"
#include "casm/crystallography/Structure.hh"
 
namespace CASM {
namespace DB {
 
// /// Return const reference to canonical equivalent supercell in the supercell
// database
// ///
// /// Note:
// /// - Will insert the canonical supercell into "supercell_db"
// /// - The resulting Supercell will have a `PrimClex const*` (this will be
// deprecated) Supercell const &canonical_supercell(
//   Supercell const &supercell,
//   PrimClex const *primclex,
//   Database<Supercell> &supercell_db) {
//   return *(make_canonical_and_insert(
//              primclex,
//              supercell.sym_info().supercell_lattice(),
//              supercell_db).first);
// }
//
// /// 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) {
//
//   auto const &prim = primclex->prim();
//   auto const &pg = prim.point_group();
//   double xtal_tol = prim.lattice().tol();
//   xtal::Lattice canonical_lattice =
//   xtal::canonical::equivalent(super_lattice, pg, xtal_tol); return
//   supercell_db.emplace(primclex, canonical_lattice);
// }
//
// /// 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) {
//   auto const &prim = primclex->prim();
//   xtal::Lattice super_lattice = make_superlattice(prim.lattice(),
//   transformation_matrix_to_super); return make_canonical_and_insert(primclex,
//   super_lattice, supercell_db);
// }
 
Supercell const &canonical_supercell(Supercell const &supercell,
                                     Database<Supercell> &supercell_db) {
  return *(make_canonical_and_insert(supercell.shared_prim(),
                                     supercell.sym_info().supercell_lattice(),
                                     supercell_db)
               .first);
}
 
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) {
  auto const &pg = shared_prim->point_group();
  double xtal_tol = shared_prim->lattice().tol();
  xtal::Lattice canonical_lattice =
      xtal::canonical::equivalent(super_lattice, pg, xtal_tol);
  return supercell_db.emplace(shared_prim, canonical_lattice);
}
 
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) {
  xtal::Lattice super_lattice =
      make_superlattice(shared_prim->lattice(), transformation_matrix_to_super);
  return make_canonical_and_insert(shared_prim, super_lattice, supercell_db);
}
 
std::pair<Database<Supercell>::iterator, bool> make_canonical_and_insert(
    Supercell const &supercell, Database<Supercell> &supercell_db) {
  return make_canonical_and_insert(supercell.shared_prim(), supercell.lattice(),
                                   supercell_db);
}
 
}  // namespace DB
}  // namespace CASM