cl_GT_GasData.hpp

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/*
 * BELFEM -- The Berkeley Lab Finite Element Framework
 * Copyright (c) 2026, The Regents of the University of California,
 * through Lawrence Berkeley National Laboratory (subject to receipt of any required
 * approvals from the U.S. Dept. of Energy).  All rights reserved.
 *
 * Developers: Christian Messe, Gregory Giard
 *
 * See the top-level LICENSE file for the complete license and disclaimer.
 */
 
#ifndef BELFEM_CL_GT_GASDATA_HPP
#define BELFEM_CL_GT_GASDATA_HPP
 
#include "typedefs.hpp"
#include "cl_Map.hpp"
#include "cl_Vector.hpp"
 
namespace belfem
{
    namespace gasmodels
    {
        class Helmholtz;
    }
 
    namespace gastables
    {
 
        class RefGas;
        class InputData;
        class InputAlpha;
 
//------------------------------------------------------------------------------

        class GasData
        {
            // the name of the gas as chemical symbol
            string mLabel = "untitled";
 
            // the name of the gas as written word
            string mName = "untitled";
 
            // the cas number of this gas
            string mCasNumber = "none";
 
            // specific gas constant in J/(kg*K)
            real mR = BELFEM_QUIET_NAN;
 
            // the molar mass in kg/mol;
            real mM = BELFEM_QUIET_NAN;
 
            // critical temperature in K
            real mTcrit = BELFEM_QUIET_NAN;
 
            // critical pressure in Pascal
            real mPcrit= BELFEM_QUIET_NAN;
 
            // critical density in kg / m^3
            real mRhocrit= BELFEM_QUIET_NAN;
 
            // real gas factor
            real mZcrit= BELFEM_QUIET_NAN;
 
            // acentric factor
            real mAcentric = BELFEM_QUIET_NAN;
 
            // dipole moment
            real mDipole = BELFEM_QUIET_NAN;
 
            // coeffs for SRK EoS
            Vector< real > mCoeffsSRK;
 
            // coeffs for PR EOS
            Vector< real > mCoeffsPR;
 
            // flag telling if data is taken from Mahmoodi and Sedig
            // 10.1016/j.fluid.2016.12.015
            bool mCubicFlag = false;
 
            // cell with elements this gas
            Cell< string > mElements;
 
            // map containing the composition
            Map< string, real > mComposition;
 
            // formation enthalpy at 298.15 K
            real mHf = BELFEM_QUIET_NAN;
 
            // enthalpy at 298.15 K
            real mHref = BELFEM_QUIET_NAN;
 
            // entropy at 298.15 K and 1 bar ( calculated from spline )
            real mSref = BELFEM_QUIET_NAN;
 
            friend RefGas;
            friend InputData;
            friend InputAlpha;
            friend class gasmodels::Helmholtz ;
 
//------------------------------------------------------------------------------
        public:
//------------------------------------------------------------------------------
 
            GasData() = default;
 
            ~GasData() = default;
 
//------------------------------------------------------------------------------
 
            inline bool
            has_crit() const;
 
//------------------------------------------------------------------------------
 
            inline bool
            has_cubic() const;
 
//------------------------------------------------------------------------------
 
            inline const string &
            label() const;
 
//------------------------------------------------------------------------------
 
            inline const string &
            name() const;
//------------------------------------------------------------------------------
 
            inline const string &
            cas() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            R() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            M() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            acentric() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            dipole() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            Hf() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            Href() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            Sref() const;
 
//------------------------------------------------------------------------------
 
            // cell with elements this gas
            inline const Cell< string > &
            elements() const;
 
//------------------------------------------------------------------------------
 
            // map containing the composition
            inline const Map< string, real > &
            composition() const;
 
//------------------------------------------------------------------------------
 
            inline real
            component_multiplicity( const string & aLabel ) const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            T_crit() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            p_crit() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            rho_crit() const;
 
//------------------------------------------------------------------------------
 
            inline const real &
            Z_crit() const;
 
 
//------------------------------------------------------------------------------
 
            inline const Vector< real > &
            srk() const;
 
//------------------------------------------------------------------------------
 
            inline const Vector< real > &
            pr() const;
 
//------------------------------------------------------------------------------
        protected:
//------------------------------------------------------------------------------
 
            void
            set_label( const string & aLabel );
 
//------------------------------------------------------------------------------
 
            void
            set_name( const string & aName );
 
//------------------------------------------------------------------------------
 
            void
            set_cas_number( const string & aCasNumber );
 
//------------------------------------------------------------------------------
 
            void
            set_molar_mass( const real & aM );
 
//------------------------------------------------------------------------------
 
            void
            set_t_crit( const real aTcrit );
 
//------------------------------------------------------------------------------
 
            void
            set_p_crit( const real aPcrit );
 
//------------------------------------------------------------------------------
 
            void
            set_rho_crit( const real & aRhocrit );
 
//------------------------------------------------------------------------------
 
            void
            set_z_crit( const real & aZcrit );
 
//------------------------------------------------------------------------------
 
            void
            set_acentric_factor( const real & aOmega );
 
//------------------------------------------------------------------------------
 
            void
            set_dipole_moment( const real & aDipole );
 
//------------------------------------------------------------------------------
 
            void
            set_formation_enthalpy( const real & aHf );
 
//------------------------------------------------------------------------------
 
            void
            set_reference_enthalpy( const real & aHref );
 
//------------------------------------------------------------------------------
 
            void
            set_reference_entropy( const real & aSref );
 
//------------------------------------------------------------------------------
 
            inline Vector< real > &
            srk();
 
//------------------------------------------------------------------------------
 
            inline Vector< real > &
            pr();
 
//------------------------------------------------------------------------------
 
            inline void
            set_cubic_flag();
 
//------------------------------------------------------------------------------
        };
 
//------------------------------------------------------------------------------
 
        bool
        GasData::has_crit() const
        {
 
            return         (     ! std::isnan( mTcrit    ) )
                           &&  ( ! std::isnan( mPcrit    ) )
                           &&  ( ! std::isnan( mZcrit    ) )
                           &&  ( ! std::isnan( mAcentric ) )
                           &&  ( ! std::isnan( mDipole   ) );
        }
 
//------------------------------------------------------------------------------
 
        bool
        GasData::has_cubic() const
        {
            return mCubicFlag;
        }
 
//------------------------------------------------------------------------------
 
        const string &
        GasData::label() const
        {
            return mLabel;
        }
 
//------------------------------------------------------------------------------
 
        const string &
        GasData::name() const
        {
            return mName;
        }
 
//------------------------------------------------------------------------------
 
        const string &
        GasData::cas() const
        {
            return mCasNumber;
        }
 
//------------------------------------------------------------------------------
 
        const real &
        GasData::R() const
        {
            return mR;
        }
 
//------------------------------------------------------------------------------
 
        const real &
        GasData::M() const
        {
            return mM;
        }
 
//------------------------------------------------------------------------------
 
        inline const real &
        GasData::acentric() const
        {
            return mAcentric;
        }
 
//------------------------------------------------------------------------------
 
        inline const real &
        GasData::dipole() const
        {
            return mDipole;
        }
 
//------------------------------------------------------------------------------
 
        inline const real &
        GasData::Hf() const
        {
            return mHf;
        }
 
//------------------------------------------------------------------------------
 
        inline const real &
        GasData::Href() const
        {
            return mHref;
        }
 
//------------------------------------------------------------------------------
 
        inline const real &
        GasData::Sref() const
        {
            return mSref;
        }
 
//------------------------------------------------------------------------------
 
        // cell with elements this gas
        const Cell< string > &
        GasData::elements() const
        {
            return mElements;
        }
 
//------------------------------------------------------------------------------
 
        // map containing the composition
        const Map< string, real > &
        GasData::composition() const
        {
            return mComposition;
        }
 
//------------------------------------------------------------------------------
 
        real
        GasData::component_multiplicity( const string & aLabel ) const
        {
            // test if parameter exists
            if ( mComposition.key_exists( aLabel ) )
            {
                return mComposition( aLabel );
            }
            else
            {
                return  0.0;
            }
        }
 
//------------------------------------------------------------------------------
 
        const real &
        GasData::T_crit() const
        {
            return mTcrit;
        }
 
//------------------------------------------------------------------------------
 
        const real &
        GasData::p_crit() const
        {
            return mPcrit;
        }
 
//------------------------------------------------------------------------------
 
        const real &
        GasData::rho_crit() const
        {
            return mRhocrit;
        }
 
//------------------------------------------------------------------------------
 
        const real &
        GasData::Z_crit() const
        {
            return mZcrit;
        }
 
//------------------------------------------------------------------------------
 
        Vector< real > &
        GasData::srk()
        {
            return mCoeffsSRK;
        }
 
        const Vector< real > &
        GasData::srk() const
        {
            return mCoeffsSRK;
        }
 
//------------------------------------------------------------------------------
 
        Vector< real > &
        GasData::pr()
        {
            return mCoeffsPR;
        }
 
        const Vector< real > &
        GasData::pr() const
        {
            return mCoeffsPR;
        }
 
//------------------------------------------------------------------------------
 
        void
        GasData::set_cubic_flag()
        {
            mCubicFlag = true;
        }
 
//------------------------------------------------------------------------------
 
    } /* namespace gastables */
} /* namespace belfem */
 
#endif //BELFEM_CL_GT_GASDATA_HPP