src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.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 "doubleSigmoid.H"
  27 #include "addToRunTimeSelectionTable.H"
  28
  29 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
  30
  31 namespace Foam
  32 {
  33 namespace energyScalingFunctions
  34 {
  35
  36 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
  37
  38 defineTypeNameAndDebug(doubleSigmoid, 0);
  39
  40 addToRunTimeSelectionTable
  41 (
  42     energyScalingFunction,
  43     doubleSigmoid,
  44     dictionary
  45 );
  46
  47 // * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * * //
  48
  49 scalar doubleSigmoid::sigmoidScale
  50     (
  51         const scalar r,
  52         const scalar shift,
  53         const scalar scale
  54     ) const
  55 {
  56     return 1.0 / (1.0 + exp( scale * (r - shift)));
  57 }
  58
  59
  60 // * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
  61
  62 doubleSigmoid::doubleSigmoid
  63 (
  64     const word& name,
  65     const dictionary& energyScalingFunctionProperties,
  66     const pairPotential& pairPot
  67 )
  68 :
  69     energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
  70     doubleSigmoidCoeffs_
  71     (
  72         energyScalingFunctionProperties.subDict(typeName + "Coeffs")
  73     ),
  74     shift1_(readScalar(doubleSigmoidCoeffs_.lookup("shift1"))),
  75     scale1_(readScalar(doubleSigmoidCoeffs_.lookup("scale1"))),
  76     shift2_(readScalar(doubleSigmoidCoeffs_.lookup("shift2"))),
  77     scale2_(readScalar(doubleSigmoidCoeffs_.lookup("scale2")))
  78 {}
  79
  80
  81 // * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
  82
  83 void doubleSigmoid::scaleEnergy(scalar& e, const scalar r) const
  84 {
  85     e *= sigmoidScale(r, shift1_, scale1_) * sigmoidScale(r, shift2_, scale2_);
  86 }
  87
  88
  89 bool doubleSigmoid::read(const dictionary& energyScalingFunctionProperties)
  90 {
  91     energyScalingFunction::read(energyScalingFunctionProperties);
  92
  93     doubleSigmoidCoeffs_ =
  94         energyScalingFunctionProperties.subDict(typeName + "Coeffs");
  95
  96     doubleSigmoidCoeffs_.lookup("shift1") >> shift1_;
  97     doubleSigmoidCoeffs_.lookup("scale1") >> scale1_;
  98     doubleSigmoidCoeffs_.lookup("shift2") >> shift2_;
  99     doubleSigmoidCoeffs_.lookup("scale2") >> scale2_;
 100
 101     return true;
 102 }
 103
 104
 105 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 106
 107 } // End namespace energyScalingFunctions
 108 } // End namespace Foam
 109
 110 // ************************************************************************* //