/// <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 IAtomContainer && second is IAtomContainer))
{
return(null);
}
var firstAC = (IAtomContainer)first;
var secondAC = (IAtomContainer)second;
var totalDiff = new ChemObjectDifference("AtomContainerDiff");
totalDiff.AddChild(IntegerDifference.Construct("atomCount", firstAC.Atoms.Count, secondAC.Atoms.Count));
if (firstAC.Atoms.Count == secondAC.Atoms.Count)
{
for (int i = 0; i < firstAC.Atoms.Count; i++)
{
totalDiff.AddChild(AtomDiff.Difference(firstAC.Atoms[i], secondAC.Atoms[i]));
}
}
totalDiff.AddChild(IntegerDifference.Construct("electronContainerCount", firstAC.GetElectronContainers().Count(),
secondAC.GetElectronContainers().Count()));
if (firstAC.GetElectronContainers().Count() == secondAC.GetElectronContainers().Count())
{
for (int i = 0; i < firstAC.GetElectronContainers().Count(); i++)
{
if (firstAC.GetElectronContainers().ElementAt(i) is IBond &&
secondAC.GetElectronContainers().ElementAt(i) is IBond)
{
totalDiff.AddChild(BondDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
else if (firstAC.GetElectronContainers().ElementAt(i) is ILonePair &&
secondAC.GetElectronContainers().ElementAt(i) is ILonePair)
{
totalDiff.AddChild(LonePairDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
else if (firstAC.GetElectronContainers().ElementAt(i) is ISingleElectron &&
secondAC.GetElectronContainers().ElementAt(i) is ISingleElectron)
{
totalDiff.AddChild(SingleElectronDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
else
{
totalDiff.AddChild(ElectronContainerDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
}
}
totalDiff.AddChild(ChemObjectDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
public void TestDifference()
{
var m_atom1 = new Mock <IAtom>(); IAtom atom1 = m_atom1.Object;
var m_atom2 = new Mock <IAtom>(); IAtom atom2 = m_atom2.Object;
m_atom1.SetupGet(n => n.Symbol).Returns("H");
m_atom2.SetupGet(n => n.Symbol).Returns("C");
IDifference difference = AtomDiff.Difference(atom1, atom2);
Assert.IsNotNull(difference);
}
/// <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 ILonePair && second is ILonePair))
{
return(null);
}
var firstB = (ILonePair)first;
var secondB = (ILonePair)second;
var totalDiff = new ChemObjectDifference("LonePairDiff");
totalDiff.AddChild(AtomDiff.Difference(firstB.Atom, secondB.Atom));
totalDiff.AddChild(ElectronContainerDiff.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 ISingleElectron && second is ISingleElectron))
{
return(null);
}
ISingleElectron firstB = (ISingleElectron)first;
ISingleElectron secondB = (ISingleElectron)second;
IDifferenceList totalDiff = new ChemObjectDifference("SingleElectronDiff");
totalDiff.AddChild(AtomDiff.Difference(firstB.Atom, secondB.Atom));
totalDiff.AddChild(ElectronContainerDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}