示例#1
0
        /// <summary>
        /// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
        /// </summary>
        /// <param name="first">the first of the two classes to compare</param>
        /// <param name="second">the second of the two classes to compare</param>
        /// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
        public static IDifference Difference(IChemObject first, IChemObject second)
        {
            if (!(first is IAtomType && second is IAtomType))
            {
                return(null);
            }
            var firstElem  = (IAtomType)first;
            var secondElem = (IAtomType)second;
            var totalDiff  = new ChemObjectDifference("AtomTypeDiff");

            totalDiff.AddChild(StringDifference.Construct("N", firstElem.AtomTypeName, secondElem.AtomTypeName));
            totalDiff.AddChild(BondOrderDifference.Construct("MBO", firstElem.MaxBondOrder,
                                                             secondElem.MaxBondOrder));
            totalDiff
            .AddChild(DoubleDifference.Construct("BOS", firstElem.BondOrderSum, secondElem.BondOrderSum));
            totalDiff
            .AddChild(IntegerDifference.Construct("FC", firstElem.FormalCharge, secondElem.FormalCharge));
            totalDiff.AddChild(AtomTypeHybridizationDifference.Construct("H", firstElem.Hybridization,
                                                                         secondElem.Hybridization));
            totalDiff.AddChild(IntegerDifference.Construct("NC", firstElem.FormalNeighbourCount,
                                                           secondElem.FormalNeighbourCount));
            totalDiff.AddChild(DoubleDifference.Construct("CR", firstElem.CovalentRadius,
                                                          secondElem.CovalentRadius));
            totalDiff.AddChild(IntegerDifference.Construct("V", firstElem.Valency, secondElem.Valency));
            totalDiff.AddChild(IsotopeDiff.Difference(first, second));
            if (totalDiff.ChildCount() > 0)
            {
                return(totalDiff);
            }
            else
            {
                return(null);
            }
        }
示例#2
0
        /// <summary>
        /// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
        /// </summary>
        /// <param name="first">the first of the two classes to compare</param>
        /// <param name="second">the second of the two classes to compare</param>
        /// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
        public static IDifference Difference(IChemObject first, IChemObject second)
        {
            if (!(first is IBond && second is IBond))
            {
                return(null);
            }
            IBond           firstB    = (IBond)first;
            IBond           secondB   = (IBond)second;
            IDifferenceList totalDiff = new ChemObjectDifference("BondDiff");

            totalDiff.AddChild(BondOrderDifference.Construct("order", firstB.Order, secondB.Order));
            totalDiff.AddChild(IntegerDifference.Construct("atomCount", firstB.Atoms.Count, secondB.Atoms.Count));
            if (firstB.Atoms.Count == secondB.Atoms.Count)
            {
                totalDiff.AddChild(AtomDiff.Difference(firstB.Begin, secondB.Begin));
                totalDiff.AddChild(AtomDiff.Difference(firstB.End, secondB.End));
                for (int i = 2; i < firstB.Atoms.Count; i++)
                {
                    totalDiff.AddChild(AtomDiff.Difference(firstB.Atoms[i], secondB.Atoms[i]));
                }
            }
            totalDiff.AddChild(ElectronContainerDiff.Difference(first, second));
            if (totalDiff.ChildCount() > 0)
            {
                return(totalDiff);
            }
            else
            {
                return(null);
            }
        }