/// <summary>
/// This test is checking all permutations of an atom container to see
/// if the refiner gives the canonical labelling map (effectively).
/// </summary>
/// <param name="atomContainer"></param>
public void CheckForCanonicalForm(IAtomContainer atomContainer)
{
AtomContainerAtomPermutor permutor = new AtomContainerAtomPermutor(atomContainer);
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
refiner.Refine(atomContainer);
Permutation best = refiner.GetBest().Invert();
string cert = AtomContainerPrinter.ToString(atomContainer, best, true);
while (permutor.MoveNext())
{
IAtomContainer permutedContainer = permutor.Current;
refiner.Refine(permutedContainer);
best = refiner.GetBest().Invert();
string permCert = AtomContainerPrinter.ToString(permutedContainer, best, true);
Assert.AreEqual(cert, permCert);
}
}
public static string ToString(IAtomContainer atomContainer)
{
return(AtomContainerPrinter.ToString(atomContainer, new Permutation(atomContainer.Atoms.Count)));
}
public static void Print(IAtomContainer atomContainer)
{
Console.Out.WriteLine(AtomContainerPrinter.ToString(atomContainer));
}