CanonicalConditions.hh

Go to the documentation of this file.

#ifndef CASM_CanonicalConditions_HH
#define CASM_CanonicalConditions_HH
 
#include "casm/global/definitions.hh"
#include "casm/global/eigen.hh"
 
namespace CASM {
class PrimClex;
}
 
namespace CASM {
namespace Monte {
 
class Settings;
 
class CanonicalConditions {
 public:
  CanonicalConditions() {}
 
  CanonicalConditions(const PrimClex &_primclex, double _temperature,
                      const Eigen::VectorXd &_param_comp, double _tol);
 
  // ***************************************ACCESSORS**********************************************
  // //
 
  const PrimClex &primclex() const;
 
  double temperature() const;
 
  double beta() const;
 
  Eigen::VectorXd param_composition() const;
 
  double param_composition(Index index) const;
 
  Eigen::VectorXd mol_composition() const;
 
  double mol_composition(Index index) const;
 
  double tolerance() const;
 
  // ***************************************MUTATORS***********************************************
  // //
 
  void set_temperature(double in_temp);
 
  void set_param_composition(const Eigen::VectorXd &in_param_comp);
 
  void set_param_composition(Index ind, double in_param_comp);
 
  // ***************************************OPERATORS**********************************************
  // //
 
  CanonicalConditions &operator+=(const CanonicalConditions &RHS);
 
  CanonicalConditions operator+(const CanonicalConditions &RHS) const;
 
  CanonicalConditions &operator-=(const CanonicalConditions &RHS);
 
  CanonicalConditions operator-(const CanonicalConditions &RHS) const;
 
  bool operator==(const CanonicalConditions &RHS) const;
 
  bool operator!=(const CanonicalConditions &RHS) const;
 
  int operator/(const CanonicalConditions &RHS_inc) const;
 
 protected:
  const PrimClex *m_primclex;
 
  double m_temperature;
 
  double m_beta;
 
  Eigen::VectorXd m_param_composition;
 
  double m_tolerance;
};
 
std::ostream &operator<<(std::ostream &sout, const CanonicalConditions &cond);
 
}  // namespace Monte
}  // namespace CASM
 
#endif