calculateAutoCorrelationFunctions.H

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if (mesh.time().timeIndex() % vacf.sampleSteps() == 0)
{
    Field<vector> uVals(molecules.size());
 
    label uV = 0;
 
    forAllConstIter(IDLList<molecule>, molecules, mol)
    {
        uVals[uV++] = mol().U();
    }
 
    vacf.calculateCorrelationFunction(uVals);
}
 
if (mesh.time().timeIndex() % pacf.sampleSteps() == 0)
{
    vector p = Zero;
 
    forAllConstIter(IDLList<molecule>, molecules, mol)
    {
        p.x() +=
            mol().mass() * mol().U().y() * mol().U().z()
          + 0.5*mol().rf().yz();
 
        p.y() +=
            mol().mass() * mol().U().z() * mol().U().x()
          + 0.5*mol().rf().zx();
 
        p.z() +=
            mol().mass() * mol().U().x() * mol().U().y()
          + 0.5*mol().rf().xy();
    }
 
    pacf.calculateCorrelationFunction(p);
}
 
if (mesh.time().timeIndex() % hfacf.sampleSteps() == 0)
{
    vector s = Zero;
 
    forAllConstIter(IDLList<molecule>, molecules, mol)
    {
        s +=
        (
            0.5*mol().mass()*magSqr(mol().U())
          + mol().potentialEnergy()
        )*mol().U()
      + 0.5*(mol().rf() & mol().U());
    }
 
    hfacf.calculateCorrelationFunction(s);
}