/// <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"/>.
///
/// <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>
/// </summary>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IElement && second is IElement))
{
return(null);
}
var firstElem = (IElement)first;
var secondElem = (IElement)second;
var coDiff = new ChemObjectDifference("ElementDiff");
coDiff.AddChild(StringDifference.Construct("S", firstElem.Symbol, secondElem.Symbol));
coDiff.AddChild(StringDifference.Construct("ID", firstElem.Id, secondElem.Id));
coDiff.AddChild(IntegerDifference.Construct("AN", firstElem.AtomicNumber, secondElem.AtomicNumber));
coDiff.AddChild(ChemObjectDiff.Difference(first, second));
if (coDiff.ChildCount() > 0)
{
return(coDiff);
}
else
{
return(null);
}
}