/// <summary>
/// Calculates the weighted path descriptors.
/// </summary>
/// <returns>A value representing the weighted path values</returns>
public Result Calculate(IAtomContainer container)
{
container = AtomContainerManipulator.RemoveHydrogens(container);
int natom = container.Atoms.Count;
var retval = new List <double>(5);
var pathList = new List <IList <IAtom> >();
// unique paths
for (int i = 0; i < natom - 1; i++)
{
var a = container.Atoms[i];
for (int j = i + 1; j < natom; j++)
{
var b = container.Atoms[j];
pathList.AddRange(PathTools.GetAllPaths(container, a, b));
}
}
// heteroatoms
var pathWts = GetPathWeights(pathList, container);
double mid = 0.0;
foreach (var pathWt3 in pathWts)
{
mid += pathWt3;
}
mid += natom; // since we don't calculate paths of length 0 above
retval.Add(mid);
retval.Add(mid / (double)natom);
pathList.Clear();
int count = 0;
for (int i = 0; i < natom; i++)
{
var a = container.Atoms[i];
if (a.AtomicNumber.Equals(AtomicNumbers.C))
{
continue;
}
count++;
for (int j = 0; j < natom; j++)
{
var b = container.Atoms[j];
if (a.Equals(b))
{
continue;
}
pathList.AddRange(PathTools.GetAllPaths(container, a, b));
}
}
pathWts = GetPathWeights(pathList, container);
mid = 0.0;
foreach (var pathWt2 in pathWts)
{
mid += pathWt2;
}
mid += count;
retval.Add(mid);
// oxygens
pathList.Clear();
count = 0;
for (int i = 0; i < natom; i++)
{
var a = container.Atoms[i];
if (!a.AtomicNumber.Equals(AtomicNumbers.O))
{
continue;
}
count++;
for (int j = 0; j < natom; j++)
{
var b = container.Atoms[j];
if (a.Equals(b))
{
continue;
}
pathList.AddRange(PathTools.GetAllPaths(container, a, b));
}
}
pathWts = GetPathWeights(pathList, container);
mid = 0.0;
foreach (var pathWt1 in pathWts)
{
mid += pathWt1;
}
mid += count;
retval.Add(mid);
// nitrogens
pathList.Clear();
count = 0;
for (int i = 0; i < natom; i++)
{
var a = container.Atoms[i];
if (!a.AtomicNumber.Equals(AtomicNumbers.N))
{
continue;
}
count++;
for (int j = 0; j < natom; j++)
{
var b = container.Atoms[j];
if (a.Equals(b))
{
continue;
}
pathList.AddRange(PathTools.GetAllPaths(container, a, b));
}
}
pathWts = GetPathWeights(pathList, container);
mid = 0.0;
foreach (var pathWt in pathWts)
{
mid += pathWt;
}
mid += count;
retval.Add(mid);
return(new Result(retval));
}
