FluidSolverParams.h

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/*-------------------------------------------------------------------
Copyright 2013 Ravishankar Sundararaman, Kendra Letchworth Weaver, Deniz Gunceler

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_ELECTRONIC_FLUIDSOLVERPARAMS_H
#define JDFTX_ELECTRONIC_FLUIDSOLVERPARAMS_H


#include <electronic/ExCorr.h>
#include <fluid/FluidComponent.h>
#include <core/PulayParams.h>

enum FluidType
{
        FluidNone, 
        FluidLinearPCM, 
        FluidNonlinearPCM, 
        FluidSaLSA, 
        FluidClassicalDFT 
};

enum FluidSolveFrequency
{
        FluidFreqInner, 
        FluidFreqGummel, 
        FluidFreqDefault 
};

enum FMixFunctional
{
        FMixNone, 
        LJPotential, 
        GaussianKernel, 
};

struct FmixParams
{
        std::shared_ptr<FluidComponent> fluid1,fluid2;
        FMixFunctional FmixType; 
        double energyScale,lengthScale; 
};

enum PCMVariant
{       PCM_SaLSA, 
        PCM_CANDLE, 
        PCM_SGA13, 
        PCM_GLSSA13, 
        PCM_LA12, 
        PCM_PRA05, 
        PCM_SCCS_g09,      
        PCM_SCCS_g03,      
        PCM_SCCS_g03p,     
        PCM_SCCS_g09beta,  
        PCM_SCCS_g03beta,  
        PCM_SCCS_g03pbeta, 
        PCM_SCCS_cation,   
        PCM_SCCS_anion     
};

#define case_PCM_SCCS_any \
        case PCM_SCCS_g09: \
        case PCM_SCCS_g03: \
        case PCM_SCCS_g03p: \
        case PCM_SCCS_g09beta: \
        case PCM_SCCS_g03beta: \
        case PCM_SCCS_g03pbeta: \
        case PCM_SCCS_cation: \
        case PCM_SCCS_anion
inline bool isPCM_SCCS(PCMVariant pcmVariant) { switch(pcmVariant) { case_PCM_SCCS_any: return true; default: return false; } }


struct FluidSolverParams
{
        FluidType fluidType;
        PCMVariant pcmVariant;
        
        double T; 
        double P; 
        double epsBulkOverride, epsInfOverride; 
        bool verboseLog; 
        FluidSolveFrequency solveFrequency;
        
        const std::vector< std::shared_ptr<FluidComponent> >& components; 
        const std::vector< std::shared_ptr<FluidComponent> >& solvents; 
        const std::vector< std::shared_ptr<FluidComponent> >& cations; 
        const std::vector< std::shared_ptr<FluidComponent> >& anions; 
        
        void addComponent(const std::shared_ptr<FluidComponent>& component); 
        
        //Fit parameters:
        double nc; 
        double sigma; 
        double cavityTension; 
        double vdwScale; 
        
        //For CANDLE alone:
        double Ztot; 
        double eta_wDiel; 
        double sqrtC6eff; 
        double pCavity; 
        
        //For SCCS alone:
        double rhoMin, rhoMax; 
        double rhoDelta; 
        double cavityPressure; 
        
        //For SaLSA alone:
        int lMax;
        
        //Debug parameters for Nonlinear PCM's:
        bool linearDielectric; 
        bool linearScreening; 
        bool nonlinearSCF; 
        double screenOverride; 
        PulayParams scfParams; 
        
        //For Explicit Fluid JDFT alone:
        ExCorr exCorr; 
        std::vector<FmixParams> FmixList; 

        string initWarnings; 
        
        FluidSolverParams();
        void setPCMparams(); 
        void setCDFTparams(); 
        bool needsVDW() const; 
        bool ionicScreening() const; 
private:
        std::vector< std::shared_ptr<FluidComponent> > components_, solvents_, cations_, anions_; //internal mutable versions of the public component lists
};

#endif // JDFTX_ELECTRONIC_FLUIDSOLVERPARAMS_H