ScelOrbitGeneration.hh

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#ifndef CASM_ScelOrbitGeneration
#define CASM_ScelOrbitGeneration
 
// TODO: this does not belong in casm/symmetry
 
#include "casm/clusterography/ClusterSymCompareDecl.hh"
#include "casm/symmetry/OrbitDecl.hh"
#include "casm/symmetry/PermuteIterator.hh"
 
namespace CASM {
 
class Supercell;
 
template <typename _ElementType>
class ScelCanonicalGenerator {
 public:
  typedef _ElementType Element;
  typedef ScelPeriodicSymCompare<Element> SymCompareType;
  typedef Orbit<SymCompareType> OrbitType;
 
  ScelCanonicalGenerator(const Supercell &_scel);
 
  const Supercell &supercell() const;
 
  const SymCompareType &sym_compare() const;
 
  Element operator()(const Element &e) const;
 
  template <typename PermuteIteratorIt>
  Element operator()(const Element &e, PermuteIteratorIt begin,
                     PermuteIteratorIt end) const;
 
  PermuteIterator to_canonical() const;
 
  PermuteIterator from_canonical() const;
 
 private:
  const Supercell *m_scel;
  SymCompareType m_sym_compare;
  mutable PermuteIterator m_to_canonical;
};
 
template <typename _ElementType>
struct ScelIsCanonical {
  typedef _ElementType Element;
  typedef ScelPeriodicSymCompare<Element> SymCompareType;
 
  ScelIsCanonical(const Supercell &_scel);
 
  const Supercell &supercell() const;
 
  const SymCompareType &sym_compare() const;
 
  bool operator()(const Element &e) const;
 
  template <typename PermuteIteratorIt>
  bool operator()(const Element &e, PermuteIteratorIt begin,
                  PermuteIteratorIt end) const;
 
  const Supercell *m_scel;
  SymCompareType m_sym_compare;
};
 
}  // namespace CASM
 
#endif