public void EvalProps()
{
double vv;
vSum.VZero();
vvSum = 0;
foreach (Node node in nodes)
{
vSum.VVAdd(node.Getv);
vv = node.Getv.x * node.Getv.x + node.Getv.y * node.Getv.y + node.Getv.z * node.Getv.z;
vvSum += vv;
}
kinEnergy.SetVal(0.5 * vvSum / nMol);
totEnergy.SetVal(kinEnergy.GetVal + uSum / nMol);
pressure.SetVal(density * (vvSum + virSum) / (nMol * NDIM));
}
public void EvalProps()
{
double vv;
vSum.VZero();
vvSum = 0;
avgChainLen = 0;
double chainLen = 0;
int chainNum = 0;
VecR dr;
foreach (Node node in nodes)
{
vSum.VVAdd(node.Getv);
vv = node.Getv.x * node.Getv.x + node.Getv.y * node.Getv.y + node.Getv.z * node.Getv.z;
vvSum += vv;
}
kinEnergy.SetVal(0.5 * vvSum / nMol);
totEnergy.SetVal(kinEnergy.GetVal + uSum / nMol);
pressure.SetVal(density * (vvSum + virSum) / (nMol * NDIM));
for (int j1 = 0; j1 < nodes.Count; j1++)
{
foreach (int j2 in nodes[j1].GetCon)
{
if (j1 < j2)
{
dr.x = nodes[j1].Getr.x - nodes[j2].Getr.x;
dr.y = nodes[j1].Getr.y - nodes[j2].Getr.y;
dr.z = nodes[j1].Getr.z - nodes[j2].Getr.z;
dr.VWrap(region);
chainLen += dr.x * dr.x + dr.y * dr.y + dr.z * dr.z;
chainNum++;
}
}
}
avgChainLen = chainLen / chainNum;
}
