ConfigDoFValues.hh

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#ifndef CASM_ConfigDoFValues
#define CASM_ConfigDoFValues
 
#include "casm/basis_set/DoFSet.hh"
#include "casm/crystallography/AnisoValTraits.hh"
namespace CASM {
 
class ConfigDoFValues {
 public:
  ConfigDoFValues(DoF::BasicTraits const &_traits, Index _n_sublat,
                  Index _n_vol);
 
  std::string const &type_name() const;
 
  Index n_vol() const;
 
  Index n_sublat() const;
 
 private:
  DoFKey m_type;
  Index m_n_sublat;
  Index m_n_vol;
};
 
class LocalDiscreteConfigDoFValues : public ConfigDoFValues {
 public:
  typedef Eigen::VectorXi ValueType;
  typedef Eigen::VectorXi &Reference;
  typedef Eigen::VectorXi const &ConstReference;
 
  typedef typename ValueType::Scalar SiteValueType;
  typedef int &SiteReference;
  typedef const int &ConstSiteReference;
 
  typedef ValueType SublatValueType;
  typedef typename ValueType::SegmentReturnType SublatReference;
  typedef typename ValueType::ConstSegmentReturnType ConstSublatReference;
 
  LocalDiscreteConfigDoFValues(DoF::BasicTraits const &_traits, Index _n_sublat,
                               Index _n_vol,
                               std::vector<SymGroupRepID> const &_symrep_IDs);
 
  int &occ(Index i);
 
  void set_values(Eigen::Ref<ValueType const> const &_values);
 
  void setZero();
 
  Eigen::VectorXi const &values() const;
 
  SublatReference sublat(Index b);
 
  ConstSublatReference sublat(Index b) const;
 
  std::vector<SymGroupRepID> const &symrep_IDs() const;
 
 private:
  void _throw_if_invalid_size(Eigen::Ref<ValueType const> const &_values) const;
 
  ValueType m_vals;
  std::vector<SymGroupRepID> m_symrep_IDs;
};
 
class LocalContinuousConfigDoFValues : public ConfigDoFValues {
 public:
  typedef Eigen::MatrixXd ValueType;
  typedef Eigen::MatrixXd &Reference;
  typedef Eigen::MatrixXd const &ConstReference;
 
  typedef Eigen::VectorXd SiteValueType;
  typedef typename ValueType::ColXpr SiteReference;
  typedef const typename ValueType::ConstColXpr ConstSiteReference;
 
  typedef ValueType SublatValueType;
  typedef typename Eigen::Block<ValueType> SublatReference;
  typedef const typename Eigen::Block<const ValueType> ConstSublatReference;
 
  static Index matrix_dim(std::vector<DoFSetInfo> const &_info);
 
  LocalContinuousConfigDoFValues(DoF::BasicTraits const &_traits,
                                 Index _n_sublat, Index _n_vol,
                                 std::vector<DoFSetInfo> const &_info);
 
  Index dim() const;
 
  void set_values(Eigen::Ref<const ValueType> const &_values);
 
  void setZero();
 
  Eigen::MatrixXd const &values() const;
 
  void from_standard_values(
      Eigen::Ref<const Eigen::MatrixXd> const &_standard_values);
 
  Eigen::MatrixXd standard_values() const;
 
  SiteReference site_value(Index l);
 
  ConstSiteReference site_value(Index l) const;
 
  SublatReference sublat(Index b);
 
  ConstSublatReference sublat(Index b) const;
 
  std::vector<DoFSetInfo> const &info() const;
 
 private:
  void _throw_if_invalid_size(Eigen::Ref<ValueType const> const &_values) const;
 
  Index m_dim;
  std::vector<DoFSetInfo> m_info;
  ValueType m_vals;
};
 
// TODO: It might be confusing that ValueType, Reference, and ConstReference are
// in terms of Eigen::VectorXd, but dim(), from_standard_values(), and
// standard_values() are written using Eigen::MatrixXd. Since Eigen::VectorXd is
// a 1 column Eigen::MatrixXd it could be all written in terms of
// Eigen::VectorXd or Eigen::MatrixXd. Not sure if it is more useful to express
// in terms of Eigen::MatrixXd and match the LocalContinuousConfigDoFValues
// interface or use Eigen::VectorXd consistently to express that the value is 1
// dimensional.
 
class GlobalContinuousConfigDoFValues : public ConfigDoFValues {
 public:
  typedef Eigen::VectorXd ValueType;
  typedef Eigen::VectorXd &Reference;
  typedef Eigen::VectorXd const &ConstReference;
 
  typedef typename ValueType::Scalar SiteValueType;
  typedef int &SiteReference;
  typedef const int &ConstSiteReference;
 
  GlobalContinuousConfigDoFValues(DoF::BasicTraits const &_traits,
                                  Index _n_sublat, Index _n_vol,
                                  DoFSetInfo const &_info);
 
  Index dim() const;
 
  void set_values(Eigen::Ref<const Eigen::MatrixXd> const &_values);
 
  void setZero();
 
  Eigen::VectorXd const &values() const;
 
  void from_standard_values(
      Eigen::Ref<const Eigen::MatrixXd> const &_standard_values);
 
  Eigen::MatrixXd standard_values() const;
 
  DoFSetInfo const &info() const;
 
 private:
  void _throw_if_invalid_size(Eigen::Ref<ValueType const> const &_values) const;
 
  DoFSetInfo m_info;
  ValueType m_vals;
};
 
}  // namespace CASM
 
#endif