GrandCanonicalConditions.hh

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#ifndef CASM_GrandCanonicalConditions_HH
#define CASM_GrandCanonicalConditions_HH
 
#include "casm/clex/PrimClex.hh"
#include "casm/global/eigen.hh"
 
namespace CASM {
namespace Monte {
 
class Settings;
 
class GrandCanonicalConditions {
 public:
  GrandCanonicalConditions() {}
 
  GrandCanonicalConditions(const PrimClex &_primclex, double _temperature,
                           const Eigen::VectorXd &_param_chem_pot, double _tol);
 
  // ***************************************ACCESSORS**********************************************
  // //
 
  const PrimClex &primclex() const;
 
  double temperature() const;
 
  double beta() const;
 
  Eigen::MatrixXd exchange_chem_pot() const;
 
  double exchange_chem_pot(Index index_new, Index index_curr) const;
 
  Eigen::VectorXd param_chem_pot() const;
 
  double param_chem_pot(Index index) const;
 
  double tolerance() const;
 
  // ***************************************MUTATORS***********************************************
  // //
 
  void set_temperature(double in_temp);
 
  void set_param_chem_pot(const Eigen::VectorXd &in_chem_pot);
 
  void set_param_chem_pot(Index ind, double in_chem_pot);
 
  // ***************************************OPERATORS**********************************************
  // //
 
  GrandCanonicalConditions &operator+=(const GrandCanonicalConditions &RHS);
 
  GrandCanonicalConditions operator+(const GrandCanonicalConditions &RHS) const;
 
  GrandCanonicalConditions &operator-=(const GrandCanonicalConditions &RHS);
 
  GrandCanonicalConditions operator-(const GrandCanonicalConditions &RHS) const;
 
  bool operator==(const GrandCanonicalConditions &RHS) const;
 
  bool operator!=(const GrandCanonicalConditions &RHS) const;
 
  int operator/(const GrandCanonicalConditions &RHS_inc) const;
 
 protected:
  const PrimClex *m_primclex;
 
  double m_temperature;
 
  double m_beta;
 
  Eigen::VectorXd m_chem_pot;
 
  Eigen::VectorXd m_param_chem_pot;
 
  Eigen::MatrixXd m_exchange_chem_pot;
 
  double m_tolerance;
};
 
std::ostream &operator<<(std::ostream &sout,
                         const GrandCanonicalConditions &cond);
 
}  // namespace Monte
}  // namespace CASM
 
#endif