public void TestSpecificPermutation(Molecule molecule, int[] permutation)
{
string signature =
new MoleculeSignature(molecule).GetMolecularSignature();
PrintIdentity(molecule, signature);
AtomPermutor permutor = new AtomPermutor(molecule);
permutor.SetPermutation(permutation);
Molecule permutedMolecule = permutor.First();
string permutedSignature =
new MoleculeSignature(permutedMolecule).GetMolecularSignature();
Console.Out.WriteLine(permutedMolecule
+ "\t" + Arrays.ToJavaString(permutor.GetCurrentPermutation())
+ "\t" + permutedSignature
+ "\t" + signature.Equals(permutedSignature));
Assert.AreEqual(signature, permutedSignature);
}
public void PermuteCompletely(Molecule molecule)
{
string signature =
new MoleculeSignature(molecule).GetMolecularSignature();
PrintIdentity(molecule, signature);
AtomPermutor permutor = new AtomPermutor(molecule);
foreach (var permutedMolecule in permutor)
{
string permutedSignature =
new MoleculeSignature(permutedMolecule).GetMolecularSignature();
Console.Out.WriteLine(permutedMolecule
+ "\t" + Arrays.ToJavaString(permutor.GetCurrentPermutation())
+ "\t" + permutedSignature
+ "\t" + signature.Equals(permutedSignature));
Assert.AreEqual(signature, permutedSignature);
}
}
