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

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   9     This file is part of OpenFOAM.
  10
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  14     (at your option) any later version.
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  18     FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
  19     for more details.
  20
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  22     along with OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
  23
  24 Global
  25     temperatureAndPressure.H
  26
  27 Description
  28     Accumulates values for temperature and pressure measurement, and
  29     calculates and outputs the average values at output times.
  30     Requires temperatureAndPressureVariables.H to be declared before the
  31     timeloop.
  32
  33 \*---------------------------------------------------------------------------*/
  34
  35 accumulatedTotalLinearMomentum += singleStepTotalLinearMomentum;
  36
  37 accumulatedTotalMass += singleStepTotalMass;
  38
  39 accumulatedTotalLinearKE += singleStepTotalLinearKE;
  40
  41 accumulatedTotalAngularKE += singleStepTotalAngularKE;
  42
  43 accumulatedTotalPE += singleStepTotalPE;
  44
  45 accumulatedTotalrDotfSum += singleStepTotalrDotf;
  46
  47 accumulatedNMols += singleStepNMols;
  48
  49 accumulatedDOFs += singleStepDOFs;
  50
  51 if (runTime.outputTime())
  52 {
  53     if (accumulatedNMols)
  54     {
  55         Info<< "calculating averages" << endl;
  56
  57         averageTemperature =
  58         (
  59             2.0/(physicoChemical::k.value()*accumulatedDOFs)
  60             *
  61             (
  62                 accumulatedTotalLinearKE + accumulatedTotalAngularKE
  63                 -
  64                 0.5*magSqr(accumulatedTotalLinearMomentum)/accumulatedTotalMass
  65             )
  66         );
  67
  68         averagePressure =
  69         (
  70             (
  71                 (accumulatedNMols/nAveragingSteps)
  72                *physicoChemical::k.value()*averageTemperature
  73               + accumulatedTotalrDotfSum/(6.0*nAveragingSteps)
  74             )
  75             /
  76             meshVolume
  77         );
  78
  79         Info<< "----------------------------------------" << nl
  80             << "Averaged properties" << nl
  81             << "Average |velocity| = "
  82             << mag(accumulatedTotalLinearMomentum)/accumulatedTotalMass << nl
  83             << "Average temperature = " << averageTemperature << nl
  84             << "Average pressure = " << averagePressure << nl
  85             << "----------------------------------------" << endl;
  86     }
  87     else
  88     {
  89         Info<< "Not averaging temperature and pressure: "
  90             << "no molecules in system" << endl;
  91     }
  92
  93     accumulatedTotalLinearMomentum = vector::zero;
  94
  95     accumulatedTotalMass = 0.0;
  96
  97     accumulatedTotalLinearKE = 0.0;
  98
  99     accumulatedTotalAngularKE = 0.0;
 100
 101     accumulatedTotalPE = 0.0;
 102
 103     accumulatedTotalrDotfSum = 0.0;
 104
 105     accumulatedNMols = 0;
 106
 107     accumulatedDOFs = 0;
 108 }
 109
 110
 111 // ************************************************************************* //