ClusterSymCompare.hh

Go to the documentation of this file.

#ifndef CASM_ClusterSymCompare
#define CASM_ClusterSymCompare
 
#include <memory>
 
#include "casm/clusterography/ClusterSymCompareDecl.hh"
#include "casm/crystallography/IntegralCoordinateWithin.hh"
#include "casm/crystallography/UnitCellCoord.hh"
#include "casm/global/eigen.hh"
#include "casm/symmetry/SymCompare.hh"
#include "casm/symmetry/SymOp.hh"
#include "casm/symmetry/SymTools.hh"
 
namespace CASM {
 
class PermuteIterator;
class Structure;
 
template <typename Base>
class ClusterSymCompare : public Base {
 public:
  typedef typename Base::MostDerived MostDerived;
  using typename Base::Element;  
  typedef Element ClusterType;
  using Base::derived;
  using typename Base::InvariantsType;
 
  using Base::copy_apply;
 
  ClusterType copy_apply(PermuteIterator const &permute_it,
                         ClusterType obj) const;
 
 protected:
  InvariantsType make_invariants_impl(const ClusterType &obj) const;
 
  bool invariants_compare_impl(const InvariantsType &A,
                               const InvariantsType &B) const;
 
  bool compare_impl(const ClusterType &A, const ClusterType &B) const;
 
  ClusterType copy_apply_impl(SymOp const &op, ClusterType obj) const;
 
  // For now, this is the the sorting permutation
  std::unique_ptr<SymOpRepresentation> canonical_transform_impl(
      ClusterType const &obj) const;
};
 
/* -- AperiodicSymCompare<IntegralCluster> Declaration
 * ------------------------------------- */
 
template <typename Element>
class AperiodicSymCompare<Element>
    : public ClusterSymCompare<
          SymCompare<CRTPBase<AperiodicSymCompare<Element>>>> {
 public:
  typedef Structure PrimType;
  typedef std::shared_ptr<PrimType const> PrimType_ptr;
 
  AperiodicSymCompare(PrimType_ptr prim_ptr, double tol);
 
  const PrimType &prim() const { return *m_prim; }
 
  double tol() const { return this->m_tol; }
 
 private:
  typedef ClusterSymCompare<SymCompare<CRTPBase<AperiodicSymCompare<Element>>>>
      Base;
  friend traits<AperiodicSymCompare<Element>>;
  friend Base;
  friend SymCompare<CRTPBase<AperiodicSymCompare<Element>>>;
 
  Element spatial_prepare_impl(Element obj) const;
 
  SymOp const &spatial_transform_impl() const;
 
  Element representation_prepare_impl(Element obj) const;
 
  PrimType_ptr m_prim;
 
  double m_tol;
 
  mutable SymOp m_spatial_transform;
};
 
template <typename Element>
class PrimPeriodicSymCompare<Element>
    : public ClusterSymCompare<
          SymCompare<CRTPBase<PrimPeriodicSymCompare<Element>>>> {
 public:
  typedef Structure PrimType;
  typedef std::shared_ptr<PrimType const> PrimType_ptr;
 
  PrimPeriodicSymCompare(PrimType_ptr prim_ptr, double tol);
 
  const PrimType &prim() const { return *m_prim; }
 
  double tol() const { return this->m_tol; }
 
 private:
  typedef ClusterSymCompare<
      SymCompare<CRTPBase<PrimPeriodicSymCompare<Element>>>>
      Base;
  friend traits<PrimPeriodicSymCompare<Element>>;
  friend Base;
  friend SymCompare<CRTPBase<PrimPeriodicSymCompare<Element>>>;
 
  Element spatial_prepare_impl(Element obj) const;
 
  SymOp const &spatial_transform_impl() const;
 
  Element representation_prepare_impl(Element obj) const;
 
  PrimType_ptr m_prim;
 
  double m_tol;
 
  mutable SymOp m_spatial_transform;
};
 
template <typename Element>
class ScelPeriodicSymCompare<Element>
    : public ClusterSymCompare<
          SymCompare<CRTPBase<ScelPeriodicSymCompare<Element>>>> {
 public:
  typedef Structure PrimType;
  typedef std::shared_ptr<PrimType const> PrimType_ptr;
  typedef Eigen::Matrix3l transf_mat_type;
 
  ScelPeriodicSymCompare(PrimType_ptr prim_ptr, transf_mat_type transf_mat,
                         double tol);
 
  const PrimType &prim() const { return *m_prim; }
 
  transf_mat_type const &transf_mat() const { return m_transf_mat; }
 
  double tol() const { return this->m_tol; }
 
 private:
  typedef ClusterSymCompare<
      SymCompare<CRTPBase<ScelPeriodicSymCompare<Element>>>>
      Base;
  friend traits<ScelPeriodicSymCompare<Element>>;
  friend Base;
  friend SymCompare<CRTPBase<ScelPeriodicSymCompare<Element>>>;
 
  Element spatial_prepare_impl(Element obj) const;
 
  SymOp const &spatial_transform_impl() const;
 
  Element representation_prepare_impl(Element obj) const;
 
  PrimType_ptr m_prim;
 
  transf_mat_type m_transf_mat;
 
  xtal::IntegralCoordinateWithin_f m_bring_within_f;
 
  double m_tol;
 
  mutable SymOp m_spatial_transform;
};
 
}  // namespace CASM
 
#endif