skeletal molecule property input processing

Make/files

@@ -1,3 +1,4 @@
+diffusivityModel/Particle/Particle.C
 diffusivityModel/diffusivityModel/diffusivityModel.C
 
 eReactingFoam.C

Make/options

@@ -1,4 +1,5 @@
 EXE_INC = \
+    -IdiffusivityModel/Particle \
     -IdiffusivityModel/diffusivityModel \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude \

createFields.H

@@ -125,3 +125,5 @@ volScalarField dQ
 );
 
 #include "createMRF.H"
+
+diff.correct();

diffusivityModel/Particle/Particle.C

@@ -0,0 +1,121 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  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 "Particle.H"
+
+#include "dictionary.H"
+#include "scalarList.H"
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+// const dataType Foam::Particle::staticData();
+
+
+// * * * * * * * * * * * * * Static Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * Protected Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+Foam::Particle::Particle(const dictionary& dict)
+:
+    name_(dict["name"]),
+    W_(readScalar(dict["W"])),
+    z_(readScalar(dict["z"]))
+{
+    label geometry (dict.lookupOrDefault("geometry", 0));
+
+    const entry* entryPtr = dict.lookupEntryPtr("tranlib", false, true);
+
+    if (entryPtr)
+    {
+        scalarList tranlib(entryPtr->stream());
+        geometry = tranlib[0];
+    }
+
+    switch(geometry)
+    {
+        case 0:
+            geometry_ = Geometry::ATOM;
+            break;
+        case 1:
+            geometry_ = Geometry::LINEAR;
+            break;
+        case 2:
+            geometry_ = Geometry::NONLINEAR;
+            break;
+        default:
+            FatalErrorInFunction
+                << "Illegal molecule geometry type. 0, 1 and 2 are allowed."
+                << abort(FatalError);
+    }
+
+}
+
+
+// * * * * * * * * * * * * * * * * Destructor  * * * * * * * * * * * * * * * //
+
+Foam::Particle::~Particle()
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * * //
+
+void Foam::Particle::operator=(const Particle& 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 Particle& st)
+{
+    os  << st.name_ << tab
+        << st.W_ << tab
+        << st.z_ << tab
+        << st.geometry_;
+
+    os.check("Ostream& operator<<(Ostream& os, const specie& st)");
+    return os;
+}
+
+// ************************************************************************* //

diffusivityModel/Particle/Particle.H

@@ -0,0 +1,167 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  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::Particle
+
+Description
+
+SourceFiles
+    ParticleI.H
+    Particle.C
+    ParticleIO.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef Particle_H
+#define Particle_H
+
+#include "word.H"
+#include "scalar.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// Forward declaration of classes
+class Istream;
+class Ostream;
+class dictionary;
+
+// Forward declaration of friend functions and operators
+class Particle;
+Istream& operator>>(Istream&, Particle&);
+Ostream& operator<<(Ostream&, const Particle&);
+
+
+/*---------------------------------------------------------------------------*\
+                         Class Particle Declaration
+\*---------------------------------------------------------------------------*/
+
+class Particle
+{
+
+public:
+
+    //- Enumeration defining the particle geometry
+    enum Geometry
+    {
+        ATOM = 0,
+        LINEAR = 1,
+        NONLINEAR = 2
+    };
+
+
+protected:
+
+    // Private data
+
+        //- Species name
+        word name_;
+
+        //- Molecular weight [kg / kmol]
+        scalar W_;
+
+        //- Number of elementary charges
+        scalar z_;
+
+        //- Geometry
+        Geometry geometry_;
+
+
+    // Private Member Functions
+
+        //- Disallow default bitwise copy construct
+        Particle(const Particle&);
+
+        //- Disallow default bitwise assignment
+        void operator=(const Particle&);
+
+
+public:
+
+    // Static data members
+
+
+    // Constructors
+
+        //- Construct from components
+        Particle(const dictionary& dict);
+
+        //- Construct from Istream
+        Particle(Istream&);
+
+        //- Construct as copy
+        // Particle(const Particle&);
+
+
+    //- Destructor
+    ~Particle();
+
+
+    // Member Functions
+
+        // Access
+        inline const word& name();
+
+        inline scalar W();
+
+        inline scalar z();
+
+        // Check
+
+        // Edit
+
+        // Write
+
+
+    // Member Operators
+
+        // void operator=(const Particle&);
+
+
+    // Friend Functions
+
+    // Friend Operators
+
+    // IOstream Operators
+
+        friend Istream& operator>>(Istream&, Particle&);
+        friend Ostream& operator<<(Ostream&, const Particle&);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#include "ParticleI.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //

diffusivityModel/Particle/ParticleI.H

@@ -0,0 +1,74 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  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 const Foam::word& Foam::Particle::name()
+{
+    return name_;
+}
+
+
+inline Foam::scalar Foam::Particle::W()
+{
+    return W_;
+}
+
+
+inline Foam::scalar Foam::Particle::z()
+{
+    return z_;
+}
+
+// * * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Friend Functions  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Friend Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * IOstream Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Ostream Operator  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
+// ************************************************************************* //

diffusivityModel/diffusivityModel/diffusivityModel.C

@@ -29,6 +29,7 @@ License
 #include "speciesTable.H"
 #include "volFieldsFwd.H"
 #include "scalarMatrices.H"
+#include "Particle.H"
 
 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
 
@@ -64,15 +65,58 @@ Foam::diffusivityModel::diffusivityModel(const psiReactionThermo& thermo)
         )()
     );
 
+    Switch readIons = false;
+    Switch readNeutrals = false;
 
     forAll(species_, i)
     {
-        // transports[species_[i]];
-        Info << species_[i] << endl;
-        Info << thermo_.composition().W(i) << endl;
-        Info << thermo_.composition().Qc(i) << endl;
-        Info << thermo_.composition().z(i) << endl;
-        Info << readScalar(transports.subDict(species_[i]).subDict("transport")["As"]) << endl;
+        const word namei(species_[i]);
+        const label Wi = thermo_.composition().W(i);
+        const label zi = thermo_.composition().z(i);
+
+        dictionary tranDict(transports.subDict(species_[i]).subDict("transport"));
+        tranDict.add("name", namei);
+        tranDict.add("W", Wi);
+        tranDict.add("z", zi);
+
+        Particle p(tranDict);
+
+        Info << tranDict << endl;
+        Info << p << endl;
+        Info << scalarList(tranDict["tranlib"]) << endl;
+
+        // Electron
+        if (species_[i] == "E-")
+        {
+            if (readIons || readNeutrals)
+            {
+                FatalErrorInFunction
+                    << "Electron should be the first species in the list"
+                    << abort(FatalError);
+            }
+            // new Electron (tranDict);
+        }
+        // Ions
+        else if (zi != 0)
+        {
+            if (readNeutrals)
+            {
+                FatalErrorInFunction
+                    << "Ions should be listed before any neutrals"
+                    << abort(FatalError);
+            }
+
+            readIons = true;
+
+            // new Ion (tranDict);
+        }
+        // Neutrals
+        else
+        {
+            readNeutrals = true;
+
+            // new Neutral (tranDict);
+        }
     }
 /*
 */
@@ -132,10 +176,16 @@ void Foam::diffusivityModel::correct()
 
     scalarSymmetricSquareMatrix Dij(species_.size());
 
-    forAll (species_, celli)
+    forAll (p, celli)
     {
         const scalar pi = p[celli];
         const scalar Ti = T[celli];
+        scalarField Yi(species_.size());
+
+        forAll (species_, i)
+        {
+            Yi[i] = thermo_.composition().Y(i)[celli];
+        }
 
         label idx = 0;
 
@@ -153,6 +203,8 @@ void Foam::diffusivityModel::correct()
             // DMat = 0;
 
         }
+
+        Info << Yi << endl;
     }
 
     return;