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

   1 /*---------------------------------------------------------------------------*\
   2   =========                 |
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   7 -------------------------------------------------------------------------------
   8 License
   9     This file is part of OpenFOAM.
  10
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  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 Global
  26     temperatureAndPressure.H
  27
  28 Description
  29     Accumulates values for temperature and pressure measurement, and
  30     calculates and outputs the average values at output times.
  31     Requires temperatureAndPressureVariables.H to be declared before the
  32     timeloop.
  33
  34 \*---------------------------------------------------------------------------*/
  35
  36 accumulatedTotalLinearMomentum += singleStepTotalLinearMomentum;
  37
  38 accumulatedTotalMass += singleStepTotalMass;
  39
  40 accumulatedTotalLinearKE += singleStepTotalLinearKE;
  41
  42 accumulatedTotalAngularKE += singleStepTotalAngularKE;
  43
  44 accumulatedTotalPE += singleStepTotalPE;
  45
  46 accumulatedTotalrDotfSum += singleStepTotalrDotf;
  47
  48 accumulatedNMols += singleStepNMols;
  49
  50 accumulatedDOFs += singleStepDOFs;
  51
  52 if (runTime.outputTime())
  53 {
  54     if (accumulatedNMols)
  55     {
  56         Info << "calculating averages" << endl;
  57
  58         averageTemperature =
  59         (
  60             2.0/(moleculeCloud::kb * accumulatedDOFs)
  61             *
  62             (
  63                 accumulatedTotalLinearKE + accumulatedTotalAngularKE
  64                 -
  65                 0.5*magSqr(accumulatedTotalLinearMomentum)/accumulatedTotalMass
  66             )
  67         );
  68
  69         averagePressure =
  70         (
  71             (
  72                 (accumulatedNMols/nAveragingSteps)
  73                 *
  74                 moleculeCloud::kb * averageTemperature
  75                 +
  76                 accumulatedTotalrDotfSum/(6.0 * nAveragingSteps)
  77             )
  78             /
  79             meshVolume
  80         );
  81
  82         Info << "----------------------------------------" << nl
  83             << "Averaged properties" << nl
  84             << "Average |velocity| = "
  85             << mag(accumulatedTotalLinearMomentum)/accumulatedTotalMass << nl
  86             << "Average temperature = " << averageTemperature << nl
  87             << "Average pressure = " << averagePressure << nl
  88             << "----------------------------------------" << endl;
  89     }
  90     else
  91     {
  92         Info<< "Not averaging temperature and pressure: "
  93             << "no molecules in system" << endl;
  94     }
  95
  96     accumulatedTotalLinearMomentum = vector::zero;
  97
  98     accumulatedTotalMass = 0.0;
  99
 100     accumulatedTotalLinearKE = 0.0;
 101
 102     accumulatedTotalAngularKE = 0.0;
 103
 104     accumulatedTotalPE = 0.0;
 105
 106     accumulatedTotalrDotfSum = 0.0;
 107
 108     accumulatedNMols = 0;
 109
 110     accumulatedDOFs = 0;
 111 }
 112
 113
 114 // ************************************************************************* //