ActivityModelPitzer.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright © 2014-2024 Allan Leal
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library. If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
// Reaktoro includes
#include <Reaktoro/Core/ActivityModel.hpp>
#include <Reaktoro/Core/Params.hpp>
 
namespace Reaktoro {
 
struct ActivityModelParamsPitzer
{
    enum class CorrectionModel
    {
        Constant,           
        Phreeqc,            
        HeMorse1993,        
        Dai2013,            
        Dai2014,            
        ChristovMoller2004, 
        Holmes1987,         
        Pitzer1984,         
        PalabanPitzer1987,  
        Polya2001,          
        LiDuan2007,         
    };
 
    struct InteractionParamAttribs
    {
        Vec<ChemicalFormula> formulas;
 
        CorrectionModel model = CorrectionModel::Constant;
 
        Vec<real> parameters;
    };
 
    Vec<InteractionParamAttribs> beta0;  
    Vec<InteractionParamAttribs> beta1;  
    Vec<InteractionParamAttribs> beta2;  
    Vec<InteractionParamAttribs> Cphi;   
    Vec<InteractionParamAttribs> theta;  
    Vec<InteractionParamAttribs> lambda; 
    Vec<InteractionParamAttribs> zeta;   
    Vec<InteractionParamAttribs> psi;    
    Vec<InteractionParamAttribs> mu;     
    Vec<InteractionParamAttribs> eta;    
    Vec<InteractionParamAttribs> alpha1; 
    Vec<InteractionParamAttribs> alpha2; 
};
 
auto ActivityModelPitzer() -> ActivityModelGenerator;
 
auto ActivityModelPitzer(ActivityModelParamsPitzer const& params) -> ActivityModelGenerator;
 
auto ActivityModelPitzer(Params const& params) -> ActivityModelGenerator;
 
} // namespace Reaktoro