/// <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 IAtom && second is IAtom))
{
return(null);
}
IAtom firstElem = (IAtom)first;
IAtom secondElem = (IAtom)second;
ChemObjectDifference totalDiff = new ChemObjectDifference("AtomDiff");
totalDiff.AddChild(IntegerDifference.Construct("H", firstElem.ImplicitHydrogenCount,
secondElem.ImplicitHydrogenCount));
totalDiff
.AddChild(IntegerDifference.Construct("SP", (int)firstElem.StereoParity, (int)secondElem.StereoParity));
totalDiff.AddChild(Point2DDifference.Construct("2D", firstElem.Point2D, secondElem.Point2D));
totalDiff.AddChild(Point3DDifference.Construct("3D", firstElem.Point3D, secondElem.Point3D));
totalDiff.AddChild(Point3DDifference.Construct("F3D", firstElem.FractionalPoint3D,
secondElem.FractionalPoint3D));
totalDiff.AddChild(DoubleDifference.Construct("C", firstElem.Charge, secondElem.Charge));
totalDiff.AddChild(AtomTypeDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <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);
}
}
/// <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 IIsotope && second is IIsotope))
{
return(null);
}
var firstElem = (IIsotope)first;
var secondElem = (IIsotope)second;
var totalDiff = new ChemObjectDifference("IsotopeDiff");
totalDiff.AddChild(IntegerDifference.Construct("MN", firstElem.MassNumber, secondElem.MassNumber));
totalDiff.AddChild(DoubleDifference.Construct("EM", firstElem.ExactMass, secondElem.ExactMass));
totalDiff.AddChild(DoubleDifference.Construct("AB", firstElem.Abundance, secondElem.Abundance));
totalDiff.AddChild(ElementDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
