public void TestCombine()
{
Xorshift prng = new Xorshift();
PerturbedAtomHashGenerator generator = new PerturbedAtomHashGenerator(new SeedGenerator(
BasicAtomEncoder.AtomicNumber), new BasicAtomHashGenerator(new SeedGenerator(
BasicAtomEncoder.AtomicNumber), prng, 8), prng, StereoEncoderFactory.Empty,
new MinimumEquivalentCyclicSet(), AtomSuppression.Unsuppressed);
long[][] perturbed = new long[][] { new long[] { 1, 2, 3, 4 }, new long[] { 1, 1, 1, 1 }, new long[] { 1, 2, 2, 4 }, new long[] { 2, 2, 2, 2 }, };
long _0 = 1 ^ 2 ^ 3 ^ 4;
long _1 = 1 ^ prng.Next(1) ^ prng.Next(prng.Next(1)) ^ prng.Next(prng.Next(prng.Next(1)));
long _2 = 1 ^ 2 ^ prng.Next(2) ^ 4;
long _3 = 2 ^ prng.Next(2) ^ prng.Next(prng.Next(2)) ^ prng.Next(prng.Next(prng.Next(2)));
long[] values = generator.Combine(perturbed);
Assert.IsTrue(Compares.AreDeepEqual(new long[] { _0, _1, _2, _3 }, values));
}
public void TestGenerate()
{
IAtomContainer m1 = Cyclopentylcyclopentane();
IAtomContainer m2 = Decahydronaphthalene();
SeedGenerator seeding = new SeedGenerator(BasicAtomEncoder.AtomicNumber);
Pseudorandom pseudorandom = new Xorshift();
IMoleculeHashGenerator basic = new BasicMoleculeHashGenerator(new BasicAtomHashGenerator(seeding, pseudorandom, 8));
IMoleculeHashGenerator perturb = new BasicMoleculeHashGenerator(new PerturbedAtomHashGenerator(seeding,
new BasicAtomHashGenerator(seeding, pseudorandom, 8), pseudorandom, StereoEncoderFactory.Empty,
new MinimumEquivalentCyclicSet(), AtomSuppression.Unsuppressed));
// basic encoding should say these are the same
Assert.AreEqual(basic.Generate(m1), basic.Generate(m2));
// perturbed encoding should differentiate them
Assert.AreNotEqual(perturb.Generate(m1), perturb.Generate(m2));
}
public void TestGenerate_Rotation()
{
var m_atomGenerator = new Mock <IAtomHashGenerator>(); var atomGenerator = m_atomGenerator.Object;
Xorshift xorshift = new Xorshift();
var m_container = new Mock <IAtomContainer>(); var container = m_container.Object;
IMoleculeHashGenerator generator = new BasicMoleculeHashGenerator(atomGenerator, new Xorshift());
m_atomGenerator.Setup(n => n.Generate(container)).Returns(new long[] { 5L, 5L, 5L, 5L });
long hashCode = generator.Generate(container);
m_atomGenerator.Verify(n => n.Generate(container), Times.Exactly(1));
//VerifyNoMoreInteractions(atomGenerator, container);
long expected = 2147483647L ^ 5L ^ xorshift.Next(5L) ^ xorshift.Next(xorshift.Next(5L))
^ xorshift.Next(xorshift.Next(xorshift.Next(5L)));
Assert.AreEqual(expected, hashCode);
}
