26 if (
mesh.time().timeIndex() %
vacf.sampleSteps() == 0)
28 IDLList<molecule>::iterator mol(molecules.begin());
30 Field<vector> uVals(molecules.size());
36 mol = molecules.begin();
37 mol != molecules.end();
41 uVals[uV] = mol().U();
44 vacf.calculateCorrelationFunction(uVals);
47 if (
mesh.time().timeIndex() %
pacf.sampleSteps() == 0)
49 IDLList<molecule>::iterator mol(molecules.begin());
55 mol = molecules.begin();
56 mol != molecules.end();
61 mol().mass() * mol().U().y() * mol().U().z()
62 + 0.5*mol().rf().yz();
65 mol().mass() * mol().U().z() * mol().U().x()
66 + 0.5*mol().rf().zx();
69 mol().mass() * mol().U().x() * mol().U().y()
70 + 0.5*mol().rf().xy();
73 pacf.calculateCorrelationFunction(p);
76 if (
mesh.time().timeIndex() %
hfacf.sampleSteps() == 0)
79 IDLList<molecule>::iterator mol(molecules.begin());
85 mol = molecules.begin();
86 mol != molecules.end();
92 0.5*mol().mass()*
magSqr(mol().
U())
93 + mol().potentialEnergy()
95 + 0.5*(mol().rf() & mol().U());
98 hfacf.calculateCorrelationFunction(s);