/// <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)); }