/// <summary>
/// Calculate the complexity in the supplied <see cref="IAtomContainer"/>.
/// </summary>
/// <returns>the complexity</returns>
public Result Calculate(IAtomContainer container)
{
container = (IAtomContainer)container.Clone();
int a = 0;
double h = 0;
foreach (var atom in container.Atoms)
{
switch (atom.AtomicNumber)
{
default:
h++;
goto case AtomicNumbers.C;
case AtomicNumbers.C:
a++;
goto case AtomicNumbers.H;
case AtomicNumbers.H:
break;
}
}
var b = container.Bonds.Count + AtomContainerManipulator.GetImplicitHydrogenCount(container);
var c = Math.Abs(b * b - a * a + a) + (h / 100);
return(new Result(c));
}
