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ENH: Initial modifications to MD to incorporate strathclyde work.

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This commit is contained in:
graham
2011-06-28 09:47:40 +01:00
parent 0d1ac11541
commit 76b9524796
44 changed files with 635 additions and 294 deletions
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17
applications/solvers/discreteMethods/molecularDynamics/mdFoam/createFields.H Normal file
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@ -0,0 +1,17 @@
Info<< "\nReading field U\n" << endl;
volVectorField U
(
IOobject
(
"U",
runTime.timeName(),
mesh,
IOobject::MUST_READ,
IOobject::AUTO_WRITE
),
mesh
);
potential pot(mesh);
polyatomicCloud molecules(mesh, pot);

38
applications/solvers/discreteMethods/molecularDynamics/mdFoam/mdFoam.C
View File

@ -30,59 +30,25 @@ Description
\*---------------------------------------------------------------------------*/
#include "fvCFD.H"
#include "md.H"
#include "polyatomicCloud.H"
int main(int argc, char *argv[])
{
#include "setRootCase.H"
#include "createTime.H"
#include "createMesh.H"
#include "createFields.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
Info<< "\nReading field U\n" << endl;
volVectorField U
(
IOobject
(
"U",
runTime.timeName(),
mesh,
IOobject::MUST_READ,
IOobject::AUTO_WRITE
),
mesh
);
potential pot(mesh);
moleculeCloud molecules(mesh, pot);
#include "temperatureAndPressureVariables.H"
label nAveragingSteps = 0;
Info<< "\nStarting time loop\n" << endl;
while (runTime.loop())
{
nAveragingSteps++;
Info<< "Time = " << runTime.timeName() << endl;
molecules.evolve();
#include "meanMomentumEnergyAndNMols.H"
#include "temperatureAndPressure.H"
runTime.write();
if (runTime.outputTime())
{
nAveragingSteps = 0;
}
Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
<< " ClockTime = " << runTime.elapsedClockTime() << " s"
<< nl << endl;