class Neutral handling neutral species parameters

Make/files

@@ -1,4 +1,5 @@
 diffusivityModel/Particle/Particle.C
+diffusivityModel/Neutral/Neutral.C
 diffusivityModel/diffusivityModel/diffusivityModel.C
 
 eReactingFoam.C

Make/options

@@ -1,5 +1,6 @@
 EXE_INC = \
     -IdiffusivityModel/Particle \
+    -IdiffusivityModel/Neutral \
     -IdiffusivityModel/diffusivityModel \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude \

diffusivityModel/Neutral/Neutral.C

@@ -0,0 +1,120 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 2016 OpenFOAM Foundation
+     \\/     M anipulation  |
+-------------------------------------------------------------------------------
+License
+    This file is part of OpenFOAM.
+
+    OpenFOAM 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.
+
+    OpenFOAM 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 OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
+
+\*---------------------------------------------------------------------------*/
+
+#include "Neutral.H"
+
+#include "dictionary.H"
+#include "scalarList.H"
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+// const dataType Foam::Neutral::staticData();
+
+
+// * * * * * * * * * * * * * Static Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * Protected Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+Foam::Neutral::Neutral(const dictionary& dict)
+:
+    Particle(dict),
+    wellDepth_(dict.lookupOrDefault("wellDepth", 0.0)),
+    diameter_(dict.lookupOrDefault("diameter", 0.0)),
+    dipoleMoment_(dict.lookupOrDefault("dipoleMoment", 0.0)),
+    alpha_(dict.lookupOrDefault("dipolePolarizability", 0.0)),
+    alphaQ_(dict.lookupOrDefault("quadpolePolarizability", 0.0)),
+    C6_(dict.lookupOrDefault("dispersionCoef", 0.0)),
+    Zrot_(dict.lookupOrDefault("rotationalRelaxation", 0.0))
+{
+
+    const entry* entryPtr = dict.lookupEntryPtr("tranlib", false, true);
+
+    if (entryPtr)
+    {
+        scalarList tranlib(entryPtr->stream());
+
+        wellDepth_ = tranlib[1];
+        diameter_ = tranlib[2];
+        dipoleMoment_ = tranlib[3];
+        alpha_ = tranlib[4];
+        // alphaQ_ = tranlib[0];
+        // C6_ = tranlib[0];
+        Zrot_ = tranlib[5];
+    }
+
+}
+
+
+// * * * * * * * * * * * * * * * * Destructor  * * * * * * * * * * * * * * * //
+
+Foam::Neutral::~Neutral()
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * * //
+
+void Foam::Neutral::operator=(const Neutral& rhs)
+{
+    // Check for assignment to self
+    if (this == &rhs)
+    {
+        FatalErrorInFunction
+            << "Attempted assignment to self"
+            << abort(FatalError);
+    }
+}
+
+// * * * * * * * * * * * * * * Friend Functions  * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * Friend Operators * * * * * * * * * * * * * * //
+
+Foam::Ostream& Foam::operator<<(Ostream& os, const Neutral& st)
+{
+    os  << static_cast<const Particle&>(st) << tab
+        << st.wellDepth_ << tab
+        << st.diameter_ << tab
+        << st.dipoleMoment_ << tab
+        << st.alpha_ << tab
+        << st.alphaQ_ << tab
+        << st.C6_ << tab
+        << st.Zrot_;
+
+    os.check("Ostream& operator<<(Ostream& os, const specie& st)");
+    return os;
+}
+
+
+// ************************************************************************* //

diffusivityModel/Neutral/Neutral.H

@@ -0,0 +1,174 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 2016 OpenFOAM Foundation
+     \\/     M anipulation  |
+-------------------------------------------------------------------------------
+License
+    This file is part of OpenFOAM.
+
+    OpenFOAM 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.
+
+    OpenFOAM 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 OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
+
+Class
+    Foam::Neutral
+
+Description
+
+SourceFiles
+    NeutralI.H
+    Neutral.C
+    NeutralIO.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef Neutral_H
+#define Neutral_H
+
+#include "Particle.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// Forward declaration of classes
+class Istream;
+class Ostream;
+
+// Forward declaration of friend functions and operators
+class Neutral;
+Istream& operator>>(Istream&, Neutral&);
+Ostream& operator<<(Ostream&, const Neutral&);
+
+
+/*---------------------------------------------------------------------------*\
+                         Class Neutral Declaration
+\*---------------------------------------------------------------------------*/
+
+class Neutral
+:
+    public Particle
+{
+    // Private data
+
+        //- Lenard-Jones parameter - potential well depth
+        //- epsilon / kB []
+        scalar wellDepth_;
+
+        //- Lenard-Jones parameter - collision diameter []
+        scalar diameter_;
+
+        //- Dipole moment []
+        scalar dipoleMoment_;
+
+        //- Dipole polarizability []
+        scalar alpha_;
+
+        //- Quadrupole polarizability []
+        scalar alphaQ_;
+
+        //- Dispersion coefficient []
+        scalar C6_;
+
+        //- Rotational relaxation collision number []
+        scalar Zrot_;
+
+
+    // Private Member Functions
+
+        //- Disallow default bitwise copy construct
+        Neutral(const Neutral&);
+
+        //- Disallow default bitwise assignment
+        void operator=(const Neutral&);
+
+
+public:
+
+    // Static data members
+
+        //- Static data staticData
+        // static const dataType staticData;
+
+
+    // Constructors
+
+        //- Construct from components
+        Neutral(const dictionary& dict);
+
+        //- Construct from Istream
+        Neutral(Istream&);
+
+        //- Construct as copy
+        // Neutral(const Neutral&);
+
+
+    //- Destructor
+    ~Neutral();
+
+
+    // Member Functions
+
+        // Access
+        inline scalar wellDepth() const;
+
+        inline scalar diameter() const;
+
+        inline scalar dipoleMoment() const;
+
+        inline scalar alpha() const;
+
+        inline scalar alphaQ() const;
+
+        inline scalar C6() const;
+
+        inline scalar Zrot() const;
+
+        // Check
+
+        // Edit
+
+        // Write
+
+
+    // Member Operators
+
+        // void operator=(const Neutral&);
+
+
+    // Friend Functions
+
+    // Friend Operators
+
+    // IOstream Operators
+
+        friend Istream& operator>>(Istream&, Neutral&);
+        friend Ostream& operator<<(Ostream&, const Neutral&);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#include "NeutralI.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //

diffusivityModel/Neutral/NeutralI.H

@@ -0,0 +1,107 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 2016 OpenFOAM Foundation
+     \\/     M anipulation  |
+-------------------------------------------------------------------------------
+License
+    This file is part of OpenFOAM.
+
+    OpenFOAM 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.
+
+    OpenFOAM 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 OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
+
+\*---------------------------------------------------------------------------*/
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Destructor  * * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * //
+
+inline Foam::scalar Foam::Neutral::wellDepth()
+    const
+{
+    return wellDepth_;
+}
+
+
+inline Foam::scalar Foam::Neutral::diameter()
+    const
+{
+    return diameter_;
+}
+
+
+inline Foam::scalar Foam::Neutral::dipoleMoment()
+    const
+{
+    return dipoleMoment_;
+}
+
+
+inline Foam::scalar Foam::Neutral::alpha()
+    const
+{
+    return alpha_;
+}
+
+
+inline Foam::scalar Foam::Neutral::alphaQ()
+    const
+{
+    return alphaQ_;
+}
+
+
+inline Foam::scalar Foam::Neutral::C6()
+    const
+{
+    return C6_;
+}
+
+
+inline Foam::scalar Foam::Neutral::Zrot()
+    const
+{
+    return Zrot_;
+}
+
+
+
+// * * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Friend Functions  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Friend Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * IOstream Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Ostream Operator  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
+// ************************************************************************* //

diffusivityModel/diffusivityModel/diffusivityModel.C

@@ -30,6 +30,7 @@ License
 #include "volFieldsFwd.H"
 #include "scalarMatrices.H"
 #include "Particle.H"
+#include "Neutral.H"
 
 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
 
@@ -115,7 +116,8 @@ Foam::diffusivityModel::diffusivityModel(const psiReactionThermo& thermo)
         {
             readNeutrals = true;
 
-            // new Neutral (tranDict);
+            Neutral n(tranDict);
+            Info << n << endl;
         }
     }
 /*