/// <summary>
/// This method calculate the ATS Autocorrelation descriptor.
/// </summary>
public Result Calculate(IAtomContainer container, int count = DefaultSize)
{
container = AtomContainerManipulator.RemoveHydrogens(container);
var w = ListConvertion(container);
var natom = container.Atoms.Count;
var distancematrix = TopologicalMatrix.GetMatrix(container);
var masSum = new double[count];
for (int k = 0; k < count; k++)
{
for (int i = 0; i < natom; i++)
{
for (int j = 0; j < natom; j++)
{
if (distancematrix[i][j] == k)
{
masSum[k] += w[i] * w[j];
}
else
{
masSum[k] += 0;
}
}
}
if (k > 0)
{
masSum[k] = masSum[k] / 2;
}
}
return(new Result(masSum));
}
public Result Calculate(IAtomContainer container, int count = DefaultSize)
{
container = (IAtomContainer)container.Clone();
container = AtomContainerManipulator.RemoveHydrogens(container);
try
{
var w = Listcharges(container);
var natom = container.Atoms.Count;
var distancematrix = TopologicalMatrix.GetMatrix(container);
var chargeSum = new double[count];
for (int k = 0; k < count; k++)
{
for (int i = 0; i < natom; i++)
{
for (int j = 0; j < natom; j++)
{
if (distancematrix[i][j] == k)
{
chargeSum[k] += w[i] * w[j];
}
else
{
chargeSum[k] += 0;
}
}
}
if (k > 0)
{
chargeSum[k] = chargeSum[k] / 2;
}
}
return(new Result(chargeSum));
}
catch (CDKException e)
{
return(new Result(e));
}
}
