UNIFAC.h

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#ifndef UNIFAC_H_
#define UNIFAC_H_
 
#include <map>
 
#include "UNIFACLibrary.h"
#include "CachedElement.h"
#include "Exceptions.h"
 
struct ComponentData
{
    std::map<std::size_t, double> X, theta, lnGamma;
    int group_count;  
};
 
namespace UNIFAC {
class UNIFACMixture
{
   private:
    const UNIFACLibrary::UNIFACParameterLibrary& library;
 
    CoolProp::CachedElement _T;  
 
    std::size_t N;  
 
    double m_T;  
    double T_r;  
 
    std::map<std::pair<std::size_t, std::size_t>, double> Psi_;  
 
    std::map<std::size_t, double> m_Xg,  
      m_thetag,                          
      m_lnGammag,                        
      m_Q;                               
 
    std::map<std::pair<int, int>, UNIFACLibrary::InteractionParameters> interaction;
 
    std::map<std::size_t, std::size_t> m_sgi_to_mgi;
 
    std::set<std::size_t> unique_groups;
 
    std::vector<double> mole_fractions;
 
    std::vector<UNIFACLibrary::Component> components;
 
    std::vector<ComponentData> pure_data;
 
   public:
    UNIFACMixture(const UNIFACLibrary::UNIFACParameterLibrary& library, const double T_r) : library(library), T_r(T_r){};
 
    void set_interaction_parameters();
    void set_interaction_parameter(const std::size_t mgi1, const std::size_t mgi2, const std::string& parameter, const double value);
    double get_interaction_parameter(const std::size_t mgi1, const std::size_t mgi2, const std::string& parameter);
 
    void set_mole_fractions(const std::vector<double>& z);
 
    const std::vector<double>& get_mole_fractions() {
        return mole_fractions;
    }
 
    void set_temperature(const double T);
 
    double get_temperature() const {
        return m_T;
    }
 
    double Psi(std::size_t sgi1, std::size_t sgi2) const;
 
    double theta_pure(std::size_t i, std::size_t sgi) const;
 
    void activity_coefficients(double tau, const std::vector<double>& z, std::vector<double>& gamma);
 
    double ln_gamma_R(const double tau, std::size_t i, std::size_t itau);
 
    std::size_t group_count(std::size_t i, std::size_t sgi) const;
 
    void add_component(const UNIFACLibrary::Component& comp);
 
    void set_components(const std::string& identifier_type, std::vector<std::string> identifiers);
 
    const std::vector<UNIFACLibrary::Component>& get_components() {
        return components;
    };
 
    void set_pure_data();
 
    void set_Q_k(const size_t sgi, const double value);
 
    double get_Q_k(const size_t sgi) const;
};
 
} /* namespace UNIFAC */
 
#endif