FluidComponent.h

/*-------------------------------------------------------------------
Copyright 2013 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
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(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
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-------------------------------------------------------------------*/

#ifndef JDFTX_FLUID_FLUIDCOMPONENT_H
#define JDFTX_FLUID_FLUIDCOMPONENT_H

#include <fluid/S2quad.h>
#include <fluid/Molecule.h>

struct FluidComponent
{
        enum Name
        {       //Neutral solvent molecules:
                H2O, 
                CHCl3, 
                CCl4, 
                CH3CN, 
                DMC, 
                EC, 
                PC, 
                DMF, 
                THF, 
                EthylEther, 
                Chlorobenzene, 
                Isobutanol, 
                CarbonDisulfide, 
                DMSO, 
                CH2Cl2, 
                Ethanol,
                Methanol,
                Octanol,
                Glyme,
                EthyleneGlycol,
                CustomSolvent, 
                //Cations:
                Sodium, 
                HydratedSodium, 
                Potassium, 
                HydratedPotassium, 
                Hydronium, 
                HydratedHydronium, 
                CustomCation, 
                //Anions:
                Chloride, 
                Fluoride, 
                Perchlorate, 
                Hydroxide, 
                HydratedHydroxide, 
                CustomAnion 
        };
        const Name name;
        
        enum Type
        {       Solvent, Cation, Anion
        };
        const Type type;
        static Type getType(Name name);
        
        enum Functional
        {       ScalarEOS, 
                FittedCorrelations, 
                BondedVoids, 
                MeanFieldLJ, 
                FunctionalNone 
        };
        const Functional functional;
        double epsLJ; 
        
        enum Representation
        {       Pomega, 
                PsiAlpha, 
                MuEps 
        }
        representation;
        
        S2quadType s2quadType; 
        unsigned quad_nBeta, quad_nAlpha, quad_nGamma; 
        
        enum TranslationMode
        {       ConstantSpline,
                LinearSpline, 
                Fourier
        }
        translationMode; 
        
        //Bulk solvent properties (used by various PCM's):
        double epsBulk; 
        double Nbulk; 
        double pMol; 
        double epsInf; 
        double Pvap; 
        double sigmaBulk; 
        double Rvdw; 
        double Res; 
        
        double Nnorm; 
        
        //Molecule geometry and site properties:
        Molecule molecule;

        double pureNbulk(double T) const; 

        FluidComponent(Name name, double T, Functional functional); 
        
        //Extra properties when participating in a classical density functional FluidMixture:
        std::shared_ptr<class SO3quad> quad; 
        std::shared_ptr<class TranslationOperator> trans; 
        std::shared_ptr<class IdealGas> idealGas; 
        std::shared_ptr<class Fex> fex; 
        std::shared_ptr<struct ScalarEOS> eos; 
        unsigned offsetIndep; 
        unsigned offsetDensity; 
        void addToFluidMixture(class FluidMixture* fluidMixture); 
};

#endif // JDFTX_FLUID_FLUIDCOMPONENT_H