/// <summary>
/// The method calculates the sigma electronegativity of a given bond
/// t is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
/// </summary>
/// <returns>return the sigma electronegativity</returns>
public Result Calculate(IBond bond)
{
var electroAtom1 = electronegativity.CalculateSigmaElectronegativity(clonedContainer, clonedContainer.Bonds[container.Bonds.IndexOf(bond)].Begin);
var electroAtom2 = electronegativity.CalculateSigmaElectronegativity(clonedContainer, clonedContainer.Bonds[container.Bonds.IndexOf(bond)].End);
return(new Result(Math.Abs(electroAtom1 - electroAtom2)));
}
/// <summary>
/// The method calculates the sigma electronegativity of a given atom
/// It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
/// </summary>
/// <param name="atom">The <see cref="IAtom"/> for which the <see cref="Result"/> is requested</param>
/// <returns>return the sigma electronegativity</returns>
public Result Calculate(IAtom atom)
{
var index = container.Atoms.IndexOf(atom);
var localAtom = clonedContainer.Atoms[index];
var value = electronegativity.CalculateSigmaElectronegativity(clonedContainer, localAtom);
return(new Result(value));
}