UNIFACLibrary.h

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#ifndef UNIFAC_LIBRARY_H
#define UNIFAC_LIBRARY_H
 
#include <vector>
 
#include "CoolProp/detail/json.h"
#include "CoolProp/CoolPropFluid.h"
 
namespace UNIFACLibrary {
 
struct Group
{
    int sgi,     
      mgi;       
    double R_k,  
      Q_k;       
};
 
struct InteractionParameters
{
    int mgi1,     
      mgi2;       
    double a_ij,  
      a_ji,       
      b_ij,       
      b_ji,       
      c_ij,       
      c_ji;       
    void swap() {
        std::swap(a_ij, a_ji);
        std::swap(b_ij, b_ji);
        std::swap(c_ij, c_ji);
    }
    void zero_out() {
        a_ij = 0;
        a_ji = 0;
        b_ij = 0;
        b_ji = 0;
        c_ij = 0;
        c_ji = 0;
    }
};
 
struct ComponentGroup
{
    int count;
    UNIFACLibrary::Group group;
    ComponentGroup(const int count, const UNIFACLibrary::Group group) : count(count), group(group) {};
};
 
struct Component
{
    std::string name,   
      inchikey,         
      registry_number,  
      userid;           
    double Tc,          
      pc,               
      acentric,         
      molemass;         
    std::vector<ComponentGroup> groups;
    std::string alpha_type;                    
    std::vector<double> alpha_coeffs;          
    CoolProp::IdealHelmholtzContainer alpha0;  
};
 
struct UNIFACParameterLibrary
{
   private:
    bool m_populated;                                           
    std::vector<Group> groups;                                  
    std::vector<InteractionParameters> interaction_parameters;  
    std::vector<Component> components;                          
 
    void jsonize(std::string& s, nlohmann::json& doc);
 
    void populate(const nlohmann::json& group_data, const nlohmann::json& interaction_data, const nlohmann::json& decomp_data);
 
   public:
    UNIFACParameterLibrary() : m_populated(false) {};
 
    bool is_populated() {
        return m_populated;
    };
 
    void populate(std::string& group_data, std::string& interaction_data, std::string& decomp_data);
 
    Group get_group(int sgi) const;
 
    bool has_group(int sgi) const;
 
    Component get_component(const std::string& identifier, const std::string& value) const;
 
    InteractionParameters get_interaction_parameters(int mgi1, int mgi2) const;
};
 
}; /* namespace UNIFACLibrary*/
 
#endif