src/lagrangian/molecularDynamics/potential/energyScalingFunction/derived/doubleSigmoid/doubleSigmoid.C

   1 /*---------------------------------------------------------------------------*\
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   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 "doubleSigmoid.H"
  28 #include "addToRunTimeSelectionTable.H"
  29
  30 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
  31
  32 namespace Foam
  33 {
  34 namespace energyScalingFunctions
  35 {
  36
  37 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
  38
  39 defineTypeNameAndDebug(doubleSigmoid, 0);
  40
  41 addToRunTimeSelectionTable
  42 (
  43     energyScalingFunction,
  44     doubleSigmoid,
  45     dictionary
  46 );
  47
  48 // * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * * //
  49
  50 scalar doubleSigmoid::sigmoidScale
  51     (
  52         const scalar r,
  53         const scalar shift,
  54         const scalar scale
  55     ) const
  56 {
  57     return 1.0 / (1.0 + exp( scale * (r - shift)));
  58 }
  59
  60
  61 // * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
  62
  63 doubleSigmoid::doubleSigmoid
  64 (
  65     const word& name,
  66     const dictionary& energyScalingFunctionProperties,
  67     const pairPotential& pairPot
  68 )
  69 :
  70     energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
  71     doubleSigmoidCoeffs_
  72     (
  73         energyScalingFunctionProperties.subDict(typeName + "Coeffs")
  74     ),
  75     shift1_(readScalar(doubleSigmoidCoeffs_.lookup("shift1"))),
  76     scale1_(readScalar(doubleSigmoidCoeffs_.lookup("scale1"))),
  77     shift2_(readScalar(doubleSigmoidCoeffs_.lookup("shift2"))),
  78     scale2_(readScalar(doubleSigmoidCoeffs_.lookup("scale2")))
  79 {}
  80
  81
  82 // * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
  83
  84 void doubleSigmoid::scaleEnergy(scalar& e, const scalar r) const
  85 {
  86     e *= sigmoidScale(r, shift1_, scale1_) * sigmoidScale(r, shift2_, scale2_);
  87 }
  88
  89
  90 bool doubleSigmoid::read(const dictionary& energyScalingFunctionProperties)
  91 {
  92     energyScalingFunction::read(energyScalingFunctionProperties);
  93
  94     doubleSigmoidCoeffs_ =
  95         energyScalingFunctionProperties.subDict(typeName + "Coeffs");
  96
  97     doubleSigmoidCoeffs_.lookup("shift1") >> shift1_;
  98     doubleSigmoidCoeffs_.lookup("scale1") >> scale1_;
  99     doubleSigmoidCoeffs_.lookup("shift2") >> shift2_;
 100     doubleSigmoidCoeffs_.lookup("scale2") >> scale2_;
 101
 102     return true;
 103 }
 104
 105
 106 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 107
 108 } // End namespace energyScalingFunctions
 109 } // End namespace Foam
 110
 111 // ************************************************************************* //