Supercell.hh

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#ifndef CASM_Supercell
#define CASM_Supercell
 
#include "casm/clex/HasCanonicalForm.hh"
#include "casm/clex/HasPrimClex.hh"
#include "casm/clex/SupercellTraits.hh"
#include "casm/crystallography/Lattice.hh"
#include "casm/database/Named.hh"
#include "casm/misc/Comparisons.hh"
#include "casm/misc/cloneable_ptr.hh"
#include "casm/symmetry/SupercellSymInfo.hh"
#include "casm/symmetry/SymGroup.hh"
#include "casm/symmetry/SymGroupRepID.hh"
 
namespace CASM {
 
namespace xtal {
class Site;
class Coordinate;
class UnitCellCoord;
class IntegralCoordinateWithin_f;
}  // namespace xtal
using xtal::Coordinate;
using xtal::Site;
using xtal::UnitCellCoord;
 
template <typename T, typename U>
class ConfigIterator;
class PermuteIterator;
class PrimClex;
class Clexulator;
class PrimNeighborList;
class SuperNeighborList;
class Structure;
 
namespace DB {
template <typename T>
class DatabaseIterator;
}
 
class Supercell
    : public DB::Named<
          Comparisons<SupercellCanonicalForm<CRTPBase<Supercell>>>> {
 public:
  using permute_const_iterator = SupercellSymInfo::permute_const_iterator;
 
  // **** Constructors ****
 
  Supercell(const Supercell &RHS);
 
  Supercell(std::shared_ptr<Structure const> const &_shared_prim,
            const Lattice &superlattice);
  Supercell(std::shared_ptr<Structure const> const &_shared_prim,
            Eigen::Matrix3l const &superlattice_matrix);
 
  Supercell(const PrimClex *_prim, const Lattice &superlattice);
  Supercell(const PrimClex *_prim,
            const Eigen::Ref<const Eigen::Matrix3l> &superlattice_matrix);
 
  ~Supercell();
 
  // **** Coordinates ****
 
  Index sublat(Index linear_index) const;
 
  Index linear_index(const Coordinate &coord, double tol = TOL) const;
 
  Index linear_index(const UnitCellCoord &bijk) const;
 
  Coordinate coord(Index linear_index) const;
 
  UnitCellCoord uccoord(Index linear_index) const;
 
  Eigen::VectorXi max_allowed_occupation() const;
 
  // **** Accessors ****
 
  const Structure &prim() const;
 
  std::shared_ptr<Structure const> const &shared_prim() const;
 
  double crystallography_tol() const;
 
  bool has_primclex() const;
 
  void set_primclex(PrimClex const *primclex_ptr) const;
 
  const PrimClex &primclex() const;
 
  Index volume() const;
 
  Index basis_size() const;
 
  Index num_sites() const;
 
  SymGroupRep const &permutation_symrep() const;
 
  Eigen::Matrix3l transf_mat() const;
 
  const Lattice &lattice() const;
 
  const SuperNeighborList &nlist() const;
 
  // Factor group of this supercell
  const SymGroup &factor_group() const;
 
  // SymInfo object of this supercell
  const SupercellSymInfo &sym_info() const;
 
  bool operator<(const Supercell &B) const;
 
  std::pair<DB::DatabaseIterator<Supercell>, bool> insert() const;
 
 private:
  friend Comparisons<SupercellCanonicalForm<CRTPBase<Supercell>>>;
  friend DB::Named<Comparisons<SupercellCanonicalForm<CRTPBase<Supercell>>>>;
 
  bool eq_impl(const Supercell &B) const;
 
  // **** Generating functions ****
 
  std::string generate_name_impl() const;
 
  // Note:
  // - Prefer not to access PrimClex via Supercell. In future, PrimClex access
  // via Supercell will
  //   be removed completely.
  // - Until this is removed, it may be nullptr, in which case, some features
  // will throw. Only
  //   access via this->primclex() so that an error will be thrown if m_primclex
  //   is nullptr.
  // - Mutable as a temporary workaround
  mutable PrimClex const *m_primclex;
 
  std::shared_ptr<Structure const> m_shared_prim;
 
  SupercellSymInfo m_sym_info;
 
  mutable notstd::cloneable_ptr<SuperNeighborList> m_nlist;
 
  mutable Index m_nlist_size_at_construction;
};
 
std::string make_supercell_name(Structure const &prim,
                                xtal::Superlattice const &superlattice);
 
std::string make_canonical_supercell_name(
    Structure const &prim, xtal::Superlattice const &superlattice);
 
xtal::Superlattice make_superlattice_from_supercell_name(
    Structure const &prim, std::string supercell_name);
 
Supercell &apply(const SymOp &op, Supercell &scel);
 
Supercell copy_apply(const SymOp &op, const Supercell &scel);
 
// --- The following are deprecated ----
 
const Supercell &make_supercell(const PrimClex &primclex, std::string name);
 
std::shared_ptr<Supercell> make_shared_supercell(const PrimClex &primclex,
                                                 std::string name);
 
Eigen::Matrix3l transf_mat(const Lattice &prim_lat, const Lattice &super_lat);
 
std::string generate_name(const Eigen::Matrix3l &transf_mat);
 
std::string scelname(const Structure &prim, const Lattice &superlat);
 
std::string canonical_scelname(const Structure &prim, const Lattice &superlat);
 
namespace xtal {
IntegralCoordinateWithin_f make_bring_within_f(const Supercell &scel);
}
 
}  // namespace CASM
#endif