src/lagrangian/molecularDynamics/molecule/mdTools/calculateTransportProperties.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 if (writeVacf)
  27 {
  28     OFstream vacfFile(runTime.path()/"vacf");
  29
  30     if (!vacf.writeAveraged(vacfFile))
  31     {
  32         FatalErrorIn(args.executable())
  33             << "Failed writing to "
  34             << vacfFile.name()
  35             << abort(FatalError);
  36     }
  37 }
  38
  39 Info<< "Diffusion coefficient = "
  40     << vacf.integral() << endl;
  41
  42 if (writePacf)
  43 {
  44     OFstream pacfFile(runTime.path()/"pacf");
  45
  46     if (!pacf.writeAveraged(pacfFile))
  47     {
  48         FatalErrorIn(args.executable())
  49             << "Failed writing to "
  50             << pacfFile.name()
  51             << abort(FatalError);
  52     }
  53 }
  54
  55 Info<< "Viscosity = "
  56     << pacf.integral()/averageTemperature/moleculeCloud::kb/meshVolume
  57     << endl;
  58
  59 if (writeHFacf)
  60 {
  61     OFstream hfacfFile
  62     (
  63         runTime.path()/ + "hfacf"
  64     );
  65
  66     if (!hfacf.writeAveraged(hfacfFile))
  67     {
  68         FatalErrorIn(args.executable())
  69             << "Failed writing to "
  70             << hfacfFile.name()
  71             << abort(FatalError);
  72     }
  73 }
  74
  75 Info<< "Thermal conductivity = "
  76     << hfacf.integral()
  77         /averageTemperature
  78         /averageTemperature
  79         /moleculeCloud::kb
  80         / meshVolume
  81     << endl;