Fex_ScalarEOS.h

/*-------------------------------------------------------------------
Copyright 2011 Ravishankar Sundararaman, Kendra Letchworth Weaver

This file is part of JDFTx.

JDFTx is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

JDFTx 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 General Public License for more details.

You should have received a copy of the GNU General Public License
along with JDFTx.  If not, see <http://www.gnu.org/licenses/>.
-------------------------------------------------------------------*/

#ifndef JDFTX_FLUID_FEX_SCALAREOS_H
#define JDFTX_FLUID_FEX_SCALAREOS_H

#include <fluid/Fex.h>

struct ScalarEOS
{       double sigmaEOS;
        virtual double vdwRadius() const=0;
        virtual void evaluate(size_t nData, const double* N, double* Aex, double* Aex_N, double Vhs) const=0;
        #ifdef GPU_ENABLED
        virtual void evaluate_gpu(size_t nData, const double* N, double* Aex, double* Aex_N, double Vhs) const=0;
        #endif
        ScalarEOS(double sigmaEOS) : sigmaEOS(sigmaEOS) {}
        virtual ~ScalarEOS() {}
};

class Fex_ScalarEOS : public Fex
{
public:
        Fex_ScalarEOS(const FluidMixture*, const FluidComponent*, const ScalarEOS& eos);
    virtual ~Fex_ScalarEOS();
        
        double compute(const ScalarFieldTilde* Ntilde, ScalarFieldTilde* Phi_Ntilde) const;
        double computeUniform(const double* N, double* Phi_N) const;

private:
        const ScalarEOS& eos; double Vhs;
        RadialFunctionG fex_LJatt;
};

struct JeffereyAustinEOS : public ScalarEOS
{       JeffereyAustinEOS(double T, double sigmaEOS);
        double vdwRadius() const;
        void evaluate(size_t nData, const double* N, double* Aex, double* Aex_N, double Vhs) const;
        #ifdef GPU_ENABLED
        void evaluate_gpu(size_t nData, const double* N, double* Aex, double* Aex_N, double Vhs) const;
        #endif
private:
        std::shared_ptr<struct JeffereyAustinEOS_eval> eval;
};

struct TaoMasonEOS : public ScalarEOS
{       TaoMasonEOS(double T, double Tc, double Pc, double omega, double sigmaEOS);
        double vdwRadius() const;
        void evaluate(size_t nData, const double* N, double* Aex, double* Aex_N, double Vhs) const;
        #ifdef GPU_ENABLED
        void evaluate_gpu(size_t nData, const double* N, double* Aex, double* Aex_N, double Vhs) const;
        #endif
private:
        std::shared_ptr<struct TaoMasonEOS_eval> eval;
};

#endif // JDFTX_FLUID_FEX_SCALAREOS_H