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