src/lagrangian/molecularDynamics/potential/pairPotential/derived/azizChen/azizChen.C

   1 /*---------------------------------------------------------------------------*\
   2   =========                 |
   3   \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
   4    \\    /   O peration     |
   5     \\  /    A nd           | Copyright (C) 2011 OpenFOAM Foundation
   6      \\/     M anipulation  |
   7 -------------------------------------------------------------------------------
   8 License
   9     This file is part of OpenFOAM.
  10
  11     OpenFOAM is free software: you can redistribute it and/or modify it
  12     under the terms of the GNU General Public License as published by
  13     the Free Software Foundation, either version 3 of the License, or
  14     (at your option) any later version.
  15
  16     OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
  17     ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
  18     FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
  19     for more details.
  20
  21     You should have received a copy of the GNU General Public License
  22     along with OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
  23
  24 \*---------------------------------------------------------------------------*/
  25
  26 #include "azizChen.H"
  27 #include "addToRunTimeSelectionTable.H"
  28
  29 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
  30
  31 namespace Foam
  32 {
  33 namespace pairPotentials
  34 {
  35
  36 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
  37
  38 defineTypeNameAndDebug(azizChen, 0);
  39
  40 addToRunTimeSelectionTable
  41 (
  42     pairPotential,
  43     azizChen,
  44     dictionary
  45 );
  46
  47
  48 // * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
  49
  50 azizChen::azizChen
  51 (
  52     const word& name,
  53     const dictionary& azizChen
  54 )
  55 :
  56     pairPotential(name, azizChen),
  57     azizChenCoeffs_(azizChen.subDict(typeName + "Coeffs")),
  58     epsilon_(readScalar(azizChenCoeffs_.lookup("epsilon"))),
  59     rm_(readScalar(azizChenCoeffs_.lookup("rm"))),
  60     A_(readScalar(azizChenCoeffs_.lookup("A"))),
  61     alpha_(readScalar(azizChenCoeffs_.lookup("alpha"))),
  62     C6_(readScalar(azizChenCoeffs_.lookup("C6"))),
  63     C8_(readScalar(azizChenCoeffs_.lookup("C8"))),
  64     C10_(readScalar(azizChenCoeffs_.lookup("C10"))),
  65     D_(readScalar(azizChenCoeffs_.lookup("D"))),
  66     gamma_(readScalar(azizChenCoeffs_.lookup("gamma")))
  67 {
  68     setLookupTables();
  69 }
  70
  71
  72 // * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
  73
  74 scalar azizChen::unscaledEnergy(const scalar r) const
  75 {
  76     scalar x = r/rm_;
  77
  78     scalar F = 1.0;
  79
  80     if (x < D_)
  81     {
  82         F = exp(-pow(((D_ / x) - 1.0),2));
  83     }
  84
  85     return
  86         epsilon_
  87        *(
  88             A_ * Foam::pow(x, gamma_)*exp(-alpha_*x)
  89           - (
  90                 (C6_/ Foam::pow(x, 6))
  91               + (C8_/ Foam::pow(x, 8))
  92               + (C10_/ Foam::pow(x, 10))
  93             )
  94            *F
  95     );
  96 }
  97
  98
  99 bool azizChen::read(const dictionary& azizChen)
 100 {
 101     pairPotential::read(azizChen);
 102
 103     azizChenCoeffs_ = azizChen.subDict(typeName + "Coeffs");
 104
 105     azizChenCoeffs_.lookup("epsilon") >> epsilon_;
 106     azizChenCoeffs_.lookup("rm") >> rm_;
 107     azizChenCoeffs_.lookup("A") >> A_;
 108     azizChenCoeffs_.lookup("alpha") >> alpha_;
 109     azizChenCoeffs_.lookup("C6") >> C6_;
 110     azizChenCoeffs_.lookup("C8") >> C8_;
 111     azizChenCoeffs_.lookup("C10") >> C10_;
 112     azizChenCoeffs_.lookup("D") >> D_;
 113     azizChenCoeffs_.lookup("gamma") >> gamma_;
 114
 115     return true;
 116 }
 117
 118
 119 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 120
 121 } // End namespace pairPotentials
 122 } // End namespace Foam
 123
 124 // ************************************************************************* //