GrandCanonicalConditions.hh

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#ifndef CASM_GrandCanonicalConditions_HH
#define CASM_GrandCanonicalConditions_HH

#include "casm/clex/PrimClex.hh"

namespace CASM {

  class MonteSettings;

  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);

}

#endif