Conversions.hh

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#ifndef CASM_Monte_Conversions_HH
#define CASM_Monte_Conversions_HH
 
#include <set>
#include <string>
#include <vector>
 
#include "casm/global/definitions.hh"
 
namespace CASM {
namespace xtal {
class UnitCell;
class UnitCellCoord;
class Molecule;
}  // namespace xtal
using xtal::Molecule;
using xtal::UnitCell;
using xtal::UnitCellCoord;
 
class PrimClex;
class Supercell;
class Configuration;
 
namespace Monte {
 
class Conversions {
 public:
  Conversions(const Supercell &mc_scel);
 
  Conversions(const Configuration &unit_config, const Supercell &mc_scel);
 
  Index l_to_b(Index l) const;
  UnitCell l_to_ijk(Index l) const;
  UnitCellCoord l_to_bijk(Index l) const;
  Index l_to_unitl(Index l) const;
  Index l_to_asym(Index l) const;
 
  Index bijk_to_l(const UnitCellCoord &bijk) const;
  Index bijk_to_unitl(const UnitCellCoord &bijk) const;
  Index bijk_to_asym(const UnitCellCoord &bijk) const;
 
  Index unitl_to_b(Index unitl) const;
  UnitCellCoord unitl_to_bijk(Index unitl) const;
  Index unitl_to_asym(Index unitl) const;
 
  Index asym_size() const;
  const std::set<Index> &asym_to_b(Index asym) const;
  const std::set<Index> &asym_to_unitl(Index asym) const;
 
  const Supercell &unit_scel() const;
  const Supercell &mc_scel() const;
 
  Index occ_size(Index asym) const;
  Index species_index(Index asym, Index occ_index) const;
  Index occ_index(Index asym, Index species_index) const;
  bool species_allowed(Index asym, Index species_index) const;
 
  Index species_size() const;
  Index species_index(std::string species_name) const;
  const Molecule &species_to_mol(Index species_index) const;
  const std::string &species_name(Index species_index) const;
  Index components_size(Index species_index) const;
 
 private:
  const Supercell *m_unit_scel;
  const Supercell *m_mc_scel;
  std::vector<Molecule> m_struc_mol;
  std::vector<std::string> m_struc_molname;
 
  Index m_Nasym;
  std::vector<Index> m_unitl_to_asym;
  std::vector<std::set<Index> > m_asym_to_unitl;
  std::vector<std::set<Index> > m_asym_to_b;
 
  std::vector<std::vector<Index> > m_occ_to_species;
 
  std::vector<std::vector<Index> > m_species_to_occ;
};
 
}  // namespace Monte
}  // namespace CASM
 
#endif