DoFIsEquivalent.hh

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#ifndef CASM_DoFIsEquivalent
#define CASM_DoFIsEquivalent
 
#include "casm/basis_set/DoF.hh"
#include "casm/basis_set/DoFSet.hh"
#include "casm/container/Permutation.hh"
#include "casm/external/Eigen/Dense"
 
namespace CASM {
class DoFSet;
 
namespace xtal {
struct SymOp;
}
 
class DoFIsEquivalent {
 public:
  DoFIsEquivalent(DoFSet const &_dof, double tol = TOL)
      : m_dof(_dof), m_tol(tol) {}
 
  bool operator()(DoFSet const &_other) const;
 
  bool operator()(xtal::SymOp const &_op) const;
 
  bool operator()(xtal::SymOp const &_op, DoFSet const &_other) const;
 
  Eigen::MatrixXd const &U() const { return m_U; }
 
 private:
  bool _label_equiv(DoFSet const &_other) const;
 
  bool _vector_equiv(
      Eigen::Ref<const Eigen::MatrixXd> const &_before_basis,
      Eigen::Ref<const Eigen::MatrixXd> const &_after_basis) const;
 
  DoFSet m_dof;
 
  double m_tol;
 
  mutable Eigen::MatrixXd m_U;
};
 
template <typename OccType>
class OccupantDoFIsEquivalent {
 public:
  using OccDoFType = std::vector<OccType>;
 
  OccupantDoFIsEquivalent(OccDoFType const &_dof, double tol = TOL)
      : m_dof(_dof), m_tol(tol), m_P(_dof.size()) {}
 
  bool operator()(OccDoFType const &_other) const;
 
  bool operator()(xtal::SymOp const &_op) const;
 
  bool operator()(xtal::SymOp const &_op, OccDoFType const &_other) const;
 
  Permutation const &perm() const { return m_P; }
 
 private:
  OccDoFType m_dof;
 
  double m_tol;
 
  mutable Permutation m_P;
};
 
}  // namespace CASM
 
#endif