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);
}
public void TestGenerate()
{
var m_atomGenerator = new Mock <IAtomHashGenerator>(); var atomGenerator = m_atomGenerator.Object;
var m_prng = new Mock <Pseudorandom>(); var prng = m_prng.Object;
var m_container = new Mock <IAtomContainer>(); var container = m_container.Object;
IMoleculeHashGenerator generator = new BasicMoleculeHashGenerator(atomGenerator, prng);
m_atomGenerator.Setup(n => n.Generate(container)).Returns(new long[] { 1, 1, 1, 1 });
m_prng.Setup(n => n.Next(1L)).Returns(1L);
long hashCode = generator.Generate(container);
m_atomGenerator.Verify(n => n.Generate(container), Times.Exactly(1));
m_prng.Verify(n => n.Next(1L), Times.Exactly(3));
//VerifyNoMoreInteractions(atomGenerator, container, prng);
long expected = 2147483647L ^ 1L ^ 1L ^ 1L ^ 1L;
Assert.AreEqual(expected, hashCode);
}
