ExcludedVolumeModelsMulti.h

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/*
 * Thermal-FIST package
 *
 * Copyright (c) 2017-2022 Volodymyr Vovchenko
 *
 * GNU General Public License (GPLv3 or later)
 */
#ifndef EXCLUDEVOLUMEMODELSMULTI_H
#define EXCLUDEVOLUMEMODELSMULTI_H
#include <cmath>
#include <vector>
 
#include "ExcludedVolumeModels.h"
#include "HRGBase/Broyden.h"
 
namespace thermalfist {

    class ExcludedVolumeModelMultiBase {
    public:
        ExcludedVolumeModelMultiBase(int N) : 
            m_N(N), 
            m_densities(std::vector<double>(m_N,0.)), 
            m_components(std::vector<int>(m_N, 0)) 
        {
            ComputeComponents();
        }
        virtual ~ExcludedVolumeModelMultiBase() { }
        
        virtual double f(int i) const { return 1.; }
        
        virtual double df(int i, int j) const { return 0.; }
        
        virtual double d2f(int i, int j, int k) const { return 0.; }
        
        virtual double d3f(int i, int j, int k, int l) const { return 0.; }
        
        virtual double d4f(int i, int j, int k, int l, int m) const { return 0.; }
        
        virtual double dfdT(int i) const { return 0.; }
        
        virtual std::vector<double> nsol(const std::vector<double>& ntil) { return ntil; }
        
        virtual std::vector<double> nsolBroyden(const std::vector<double>& ntil);
        
        virtual std::vector<double> nsolBroydenComponents(const std::vector<double>& ntil);
        
        virtual void SetDensities(const std::vector<double>& n) { m_densities = n; }
        
        virtual const std::vector<int>& ComponentIndices() const { return m_components; }
        
        virtual const std::vector<int>& ComponentIndicesFrom() const { return m_componentsFrom; }
        
        virtual const int ComponentsNumber() const { return m_componentsNumber; }
    protected:
        virtual void ComputeComponents();
        int m_N;
        std::vector<double> m_densities;
        std::vector<int> m_components;
        std::vector<int> m_componentsFrom;
        int m_componentsNumber;

        std::vector<double> m_previousSolComponents;
        bool m_hasPreviousSolComponents = false;
 
      class BroydenEquationsEVMulti : public BroydenEquations
        {
        public:
            BroydenEquationsEVMulti(ExcludedVolumeModelMultiBase* evmodel, const std::vector<double>* ntil, bool componentsMode = false) : 
                BroydenEquations(),
                m_EVM(evmodel),
                m_ntil(ntil),
                m_componentsMode(componentsMode)
            { 
                m_N = evmodel->m_N; 
                if (m_componentsMode)
                    m_N = evmodel->m_componentsNumber;
            }

            std::vector<double> Equations(const std::vector<double>& x);
        private:
            ExcludedVolumeModelMultiBase* m_EVM;
            const std::vector<double>* m_ntil;
            bool m_componentsMode;
        };
 
        class BroydenJacobianEVMulti : public BroydenJacobian
        {
        public:
            BroydenJacobianEVMulti(ExcludedVolumeModelMultiBase* evmodel, 
                const std::vector<double>* ntil,
                bool componentsMode = false) :
                BroydenJacobian(), 
                m_EVM(evmodel),
                m_ntil(ntil),
                m_componentsMode(componentsMode)
            {
            }

            std::vector<double> Jacobian(const std::vector<double>& x);
        private:
            ExcludedVolumeModelMultiBase* m_EVM;
            const std::vector<double>* m_ntil;
            bool m_componentsMode;
        };
 
 
    };

    class ExcludedVolumeModelDiagonalVDW :
        public ExcludedVolumeModelMultiBase {
    public:
        ExcludedVolumeModelDiagonalVDW(const std::vector<double>& b, const std::vector<double>& dbdT = std::vector<double>())
            : ExcludedVolumeModelMultiBase(b.size()), m_b(b), m_dbdT(dbdT) {
            if (m_dbdT.size() == 0)
                m_dbdT = std::vector<double>(m_b.size(), 0.);
            ComputeComponents();
        }

        virtual double f(int i) const;
        virtual double df(int i, int j)                                           const;
        virtual double d2f(int i, int j, int k)                          const { return 0.; }
        virtual double d3f(int i, int j, int k, int l)               const { return 0.; }
        virtual double d4f(int i, int j, int k, int l, int m) const { return 0.; }
        virtual double dfdT(int i)                                                const;
        virtual std::vector<double> nsol(const std::vector<double>& nid);
    protected:
        virtual void ComputeComponents();
        std::vector<double> m_b;
        std::vector<double> m_dbdT;
    };

    class ExcludedVolumeModelDiagonalGeneralized :
        public ExcludedVolumeModelMultiBase {
    public:
        ExcludedVolumeModelDiagonalGeneralized(
            ExcludedVolumeModelBase *evmodelsingle,
            const std::vector<double>& b, 
            const std::vector<double>& dbdT = std::vector<double>())
            : ExcludedVolumeModelMultiBase(b.size()), m_evmodelsingle(evmodelsingle), m_b(b), m_dbdT(dbdT), m_eta(0.) {
            if (m_dbdT.size() == 0)
                m_dbdT = std::vector<double>(m_b.size(), 0.);
            ComputeComponents();
        }

        virtual ~ExcludedVolumeModelDiagonalGeneralized();
        virtual double f(int i) const;
        virtual double df(int i, int j)                                           const;
        virtual double d2f(int i, int j, int k)                          const;
        virtual double d3f(int i, int j, int k, int l)               const;
        virtual double d4f(int i, int j, int k, int l, int m) const;
        virtual double dfdT(int i)                                                const;
        virtual std::vector<double> nsol(const std::vector<double>& nid);
        virtual void SetDensities(const std::vector<double>& n);
    protected:
        virtual void ComputeComponents();
        double GetEta(const std::vector<double>& n) const;
        ExcludedVolumeModelBase* m_evmodelsingle;
        std::vector<double> m_b;
        std::vector<double> m_dbdT;
        double m_eta;
    };
 

    class ExcludedVolumeModelCrosstermsVDW :
        public ExcludedVolumeModelMultiBase {
    public:
        ExcludedVolumeModelCrosstermsVDW(const std::vector< std::vector<double> >& b, const std::vector< std::vector<double> >& dbdT = std::vector< std::vector<double> >())
            : ExcludedVolumeModelMultiBase(b.size()), m_b(b), m_dbdT(dbdT) {
            if (m_dbdT.size() == 0)
                m_dbdT = std::vector< std::vector<double> >(m_b.size(), std::vector<double>(m_b.size(), 0.));
            ComputeComponents();
        }

        virtual double f(int i) const;
        virtual double df(int i, int j)                                             const;
        virtual double d2f(int i, int j, int k)                              const { return 0.; }
        virtual double d3f(int i, int j, int k, int l)               const { return 0.; }
        virtual double d4f(int i, int j, int k, int l, int m) const { return 0.; }
        virtual double dfdT(int i)                                                const;
        virtual std::vector<double> nsol(const std::vector<double>& nid);
    protected:
        virtual void ComputeComponents();
        std::vector< std::vector<double> > m_b;
        std::vector< std::vector<double> > m_dbdT;
    };

    class ExcludedVolumeModelCrosstermsGeneralized :
        public ExcludedVolumeModelMultiBase {
    public:
        ExcludedVolumeModelCrosstermsGeneralized(
            ExcludedVolumeModelBase* evmodelsingle, 
            const std::vector< std::vector<double> >& b, 
            const std::vector< std::vector<double> >& dbdT = std::vector< std::vector<double> >()
        )
            : ExcludedVolumeModelMultiBase(b.size()), m_evmodelsingle(evmodelsingle), m_b(b), m_dbdT(dbdT), m_componentsDisconnected(false) {
            if (m_dbdT.size() == 0)
                m_dbdT = std::vector< std::vector<double> >(m_b.size(), std::vector<double>(m_b.size(), 0.));
            ComputeComponents();
            m_etas = std::vector<double>(m_componentsNumber, 0.);
        }

        virtual ~ExcludedVolumeModelCrosstermsGeneralized();
        virtual double f(int i) const;
        virtual double df(int i, int j)                                             const;
        virtual double d2f(int i, int j, int k)                              const;
        virtual double d3f(int i, int j, int k, int l)               const;
        virtual double d4f(int i, int j, int k, int l, int m) const;
        virtual double dfdT(int i)                                                const;
        virtual std::vector<double> nsol(const std::vector<double>& nid);
        virtual void SetDensities(const std::vector<double>& n);
    protected:
        virtual void ComputeComponents();
        double GetEta(int i, const std::vector<double>& n) const;
        ExcludedVolumeModelBase* m_evmodelsingle;
        std::vector< std::vector<double> > m_b;
        std::vector< std::vector<double> > m_dbdT;
        std::vector<double> m_etas;
        bool m_componentsDisconnected;
    };

    class ExcludedVolumeModelComponents :
        public ExcludedVolumeModelMultiBase {
    public:
        ExcludedVolumeModelComponents(
            int components, 
            const std::vector<ExcludedVolumeModelBase*>& evmods, 
            const std::vector<int>& ind, 
            const std::vector<double>& b, 
            const std::vector<double>& dbdT = std::vector<double>()
        )
            : ExcludedVolumeModelMultiBase(ind.size()), 
            //m_N_components(components), 
            m_evmodels(evmods),
            //m_indices(ind), 
            m_b(b), 
            m_dbdT(dbdT), 
            m_densities_components(std::vector<double>(b.size(), 0.))
        {
            if (m_dbdT.size() == 0)
                m_dbdT.resize(m_b.size(), 0.);
            m_components = ind;
            m_componentsNumber = components;
            ComputeComponents();
        }

        virtual ~ExcludedVolumeModelComponents();
        virtual double f(int i) const;
        virtual double df(int i, int j) const;
        virtual double d2f(int i, int j, int k) const;
        virtual double d3f(int i, int j, int k, int l) const;
        virtual double d4f(int i, int j, int k, int l, int m) const;
        virtual double dfdT(int i)                                                const;
        virtual std::vector<double> nsol(const std::vector<double>& nid);
        virtual void SetDensities(const std::vector<double>& n);
    protected:
        virtual void ComputeComponents();
        //int m_N_components;
        std::vector<ExcludedVolumeModelBase*> m_evmodels;
        //std::vector<int> m_indices;
        std::vector<double> m_b;
        std::vector<double> m_dbdT;
        std::vector<double> m_densities_components;
    };
 
} // namespace thermalfist
 
#endif // REALGASMODELS_H