/// <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);
}
}
public void TestMatchAgainstItself()
{
var m_element1 = new Mock <IAtomType>(); IAtomType element1 = m_element1.Object;
string result = AtomTypeDiff.Diff(element1, element1);
AssertZeroLength(result);
}
public void TestDifference()
{
var m_element1 = new Mock <IAtomType>(); IAtomType element1 = m_element1.Object;
var m_element2 = new Mock <IAtomType>(); IAtomType element2 = m_element2.Object;
m_element1.SetupGet(n => n.Hybridization).Returns(Hybridization.Planar3);
m_element2.SetupGet(n => n.Hybridization).Returns(Hybridization.SP3);
IDifference difference = AtomTypeDiff.Difference(element1, element2);
Assert.IsNotNull(difference);
}
public void TestDiff()
{
var m_element1 = new Mock <IAtomType>(); IAtomType element1 = m_element1.Object;
var m_element2 = new Mock <IAtomType>(); IAtomType element2 = m_element2.Object;
m_element1.SetupGet(n => n.Hybridization).Returns(Hybridization.Planar3);
m_element2.SetupGet(n => n.Hybridization).Returns(Hybridization.SP3);
string result = AtomTypeDiff.Diff(element1, element2);
Assert.IsNotNull(result);
Assert.AreNotSame(0, result.Length);
AssertContains(result, "AtomTypeDiff");
AssertContains(result, "PLANAR3/SP3");
}
