src/lagrangian/molecularDynamics/molecule/mdTools/createAutoCorrelationFunctions.H

   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 Info << nl << "Creating autocorrelation functions." << endl;
  27
  28 IOdictionary mdTransportProperitesDict
  29 (
  30     IOobject
  31     (
  32         "mdTransportProperitesDict",
  33         mesh.time().system(),
  34         mesh,
  35         IOobject::MUST_READ_IF_MODIFIED,
  36         IOobject::NO_WRITE,
  37         false
  38     )
  39 );
  40
  41 const dictionary& autocorrelationFunctionDict
  42 (
  43     mdTransportProperitesDict.subDict("autocorrelationFunctions")
  44 );
  45
  46 //- Velocity autocorrelation function
  47
  48 Info << tab << "velocty" << endl;
  49
  50 const dictionary& velocityACFDict
  51 (
  52     autocorrelationFunctionDict.subDict("velocity")
  53 );
  54
  55 correlationFunction<vector> vacf
  56 (
  57     mesh,
  58     velocityACFDict,
  59     molecules.size()
  60 );
  61
  62 bool writeVacf(Switch(velocityACFDict.lookup("writeFile")));
  63
  64 //- Pressure autocorrelation function
  65
  66 Info << tab << "pressure" << endl;
  67
  68 const dictionary& pressureACFDict
  69 (
  70     autocorrelationFunctionDict.subDict("pressure")
  71 );
  72
  73 correlationFunction<vector> pacf
  74 (
  75     mesh,
  76     pressureACFDict,
  77     1
  78 );
  79
  80 bool writePacf(Switch(pressureACFDict.lookup("writeFile")));
  81
  82 //- Heat flux autocorrelation function
  83
  84 Info << tab << "heat flux" << endl;
  85
  86 const dictionary& heatFluxACFDict
  87 (
  88     autocorrelationFunctionDict.subDict("heatFlux")
  89 );
  90
  91 correlationFunction<vector> hfacf
  92 (
  93     mesh,
  94     heatFluxACFDict,
  95     1
  96 );
  97
  98 bool writeHFacf(Switch(heatFluxACFDict.lookup("writeFile")));