ConfigDoF.hh

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#ifndef ConfigDoF_HH
#define ConfigDoF_HH
 
#include <vector>
 
#include "casm/clex/ConfigDoFValues.hh"
#include "casm/global/definitions.hh"
#include "casm/global/eigen.hh"
 
namespace CASM {
 
class PermuteIterator;
class SymGroupRepID;
class SymOp;
 
//          },
//          },
class ConfigDoF {
 public:
  // Can treat as a Eigen::VectorXd
  // typedef displacement_matrix_t::ColXpr displacement_t;
  // typedef displacement_matrix_t::ConstColXpr const_displacement_t;
 
  template <typename GlobalInfoContainerType, typename LocalInfoContainerType>
  ConfigDoF(Index _N_sublat, Index _N_vol,
            GlobalInfoContainerType const &global_dof_info,
            LocalInfoContainerType const &local_dof_info,
            std::vector<SymGroupRepID> const &occ_symrep_IDs, double _tol);
 
  Index size() const;
 
  Index n_vol() const;
 
  Index n_sublat() const;
 
  double tol() const;
 
  void setZero();
 
  int &occ(Index i);
 
  const int &occ(Index i) const;
 
  void set_occupation(Eigen::Ref<const Eigen::VectorXi> const &_occupation);
 
  Eigen::VectorXi const &occupation() const;
 
  bool has_occupation() const;
 
  std::map<DoFKey, GlobalContinuousConfigDoFValues> const &global_dofs() const;
 
  GlobalContinuousConfigDoFValues const &global_dof(DoFKey const &_key) const;
 
  GlobalContinuousConfigDoFValues &global_dof(DoFKey const &_key);
 
  bool has_global_dof(DoFKey const &_key) const;
 
  void set_global_dof(DoFKey const &_key,
                      Eigen::Ref<const Eigen::VectorXd> const &_val);
 
  std::map<DoFKey, LocalContinuousConfigDoFValues> const &local_dofs() const;
 
  LocalContinuousConfigDoFValues const &local_dof(DoFKey const &_key) const;
 
  LocalContinuousConfigDoFValues &local_dof(DoFKey const &_key);
 
  bool has_local_dof(DoFKey const &_key) const;
 
  void set_local_dof(DoFKey const &_key,
                     Eigen::Ref<const Eigen::MatrixXd> const &_val);
 
  ConfigDoF &apply_sym(PermuteIterator const &it);
 
  ConfigDoF &apply_sym_no_permute(SymOp const &_op);
 
  void swap(ConfigDoF &RHS);
 
 private:
  // ***DON'T FORGET: If you add something here, also update ConfigDoF::swap!!
 
  LocalDiscreteConfigDoFValues m_occupation;
 
  std::map<std::string, GlobalContinuousConfigDoFValues> m_global_dofs;
 
  std::map<std::string, LocalContinuousConfigDoFValues> m_local_dofs;
 
  mutable double m_tol;
};
 
void swap(ConfigDoF &A, ConfigDoF &B);
 
inline void reset_properties(ConfigDoF &_dof) { return; }
 
}  // namespace CASM
 
#endif