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

   1 /*---------------------------------------------------------------------------*\
   2   =========                 |
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   4    \\    /   O peration     |
   5     \\  /    A nd           | Copyright held by original author
   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 the
  13     Free Software Foundation; either version 2 of the License, or (at your
  14     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, write to the Free Software Foundation,
  23     Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
  24
  25 \*---------------------------------------------------------------------------*/
  26
  27 #include "azizChen.H"
  28 #include "addToRunTimeSelectionTable.H"
  29
  30 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
  31
  32 namespace Foam
  33 {
  34 namespace pairPotentials
  35 {
  36
  37 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
  38
  39 defineTypeNameAndDebug(azizChen, 0);
  40
  41 addToRunTimeSelectionTable
  42 (
  43     pairPotential,
  44     azizChen,
  45     dictionary
  46 );
  47
  48
  49 // * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
  50
  51 azizChen::azizChen
  52 (
  53     const word& name,
  54     const dictionary& azizChen
  55 )
  56 :
  57     pairPotential(name, azizChen),
  58     azizChenCoeffs_(azizChen.subDict(typeName + "Coeffs")),
  59     epsilon_(readScalar(azizChenCoeffs_.lookup("epsilon"))),
  60     rm_(readScalar(azizChenCoeffs_.lookup("rm"))),
  61     A_(readScalar(azizChenCoeffs_.lookup("A"))),
  62     alpha_(readScalar(azizChenCoeffs_.lookup("alpha"))),
  63     C6_(readScalar(azizChenCoeffs_.lookup("C6"))),
  64     C8_(readScalar(azizChenCoeffs_.lookup("C8"))),
  65     C10_(readScalar(azizChenCoeffs_.lookup("C10"))),
  66     D_(readScalar(azizChenCoeffs_.lookup("D"))),
  67     gamma_(readScalar(azizChenCoeffs_.lookup("gamma")))
  68 {
  69     setLookupTables();
  70 }
  71
  72
  73 // * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
  74
  75 scalar azizChen::unscaledEnergy(const scalar r) const
  76 {
  77     scalar x = r/rm_;
  78
  79     scalar F = 1.0;
  80
  81     if (x < D_)
  82     {
  83         F = exp(-pow(((D_ / x) - 1.0),2));
  84     }
  85
  86     return
  87         epsilon_
  88        *(
  89             A_ * Foam::pow(x, gamma_)*exp(-alpha_*x)
  90           - (
  91                 (C6_/ Foam::pow(x, 6))
  92               + (C8_/ Foam::pow(x, 8))
  93               + (C10_/ Foam::pow(x, 10))
  94             )
  95            *F
  96     );
  97 }
  98
  99
 100 bool azizChen::read(const dictionary& azizChen)
 101 {
 102     pairPotential::read(azizChen);
 103
 104     azizChenCoeffs_ = azizChen.subDict(typeName + "Coeffs");
 105
 106     azizChenCoeffs_.lookup("epsilon") >> epsilon_;
 107     azizChenCoeffs_.lookup("rm") >> rm_;
 108     azizChenCoeffs_.lookup("A") >> A_;
 109     azizChenCoeffs_.lookup("alpha") >> alpha_;
 110     azizChenCoeffs_.lookup("C6") >> C6_;
 111     azizChenCoeffs_.lookup("C8") >> C8_;
 112     azizChenCoeffs_.lookup("C10") >> C10_;
 113     azizChenCoeffs_.lookup("D") >> D_;
 114     azizChenCoeffs_.lookup("gamma") >> gamma_;
 115
 116     return true;
 117 }
 118
 119
 120 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 121
 122 } // End namespace pairPotentials
 123 } // End namespace Foam
 124
 125 // ************************************************************************* //