/// <summary>
/// Extract the AtomEncoders using reflection
///
/// <param name="generator">/// @return</param>
/// </summary>
public static IList <IAtomEncoder> GetEncoders(IAtomHashGenerator generator)
{
var field = generator.GetType().GetField("seedGenerator", BindingFlags.Public | BindingFlags.NonPublic | BindingFlags.Instance);
if (field == null)
{
Console.Error.WriteLine("Field 'seedGenerator' is not found.");
goto Exit;
}
object o1 = field.GetValue(generator);
if (o1 is SeedGenerator)
{
SeedGenerator seedGenerator = (SeedGenerator)o1;
var f2 = seedGenerator.GetType().GetField("encoder", BindingFlags.Public | BindingFlags.NonPublic | BindingFlags.Instance);
if (f2 == null)
{
Console.Error.WriteLine("Field 'encoder' is not found.");
goto Exit;
}
object o2 = f2.GetValue(seedGenerator);
return(GetEncoders((ConjugatedAtomEncoder)o2));
}
Exit:
return(new List <IAtomEncoder>());
}
/// <summary>
/// Create a perturbed hash generator using the provided seed generator to
/// initialise atom invariants and using the provided stereo factory.
/// </summary>
/// <param name="seeds"></param>
/// <param name="simple">generator to encode the initial values of atoms</param>
/// <param name="pseudorandom">pseudorandom number generator used to randomise hash distribution</param>
/// <param name="factory">a stereo encoder factory</param>
/// <param name="finder">equivalent set finder for driving the systematic perturbation</param>
/// <param name="suppression">suppression of atoms (these atoms are 'ignored' in the hash generation)</param>
/// <exception cref="ArgumentException">depth was less then 0</exception>
/// <exception cref="ArgumentNullException"> seed generator or pseudo random was null</exception>
/// <seealso cref="SeedGenerator"/>
public PerturbedAtomHashGenerator(SeedGenerator seeds, AbstractAtomHashGenerator simple, Pseudorandom pseudorandom,
IStereoEncoderFactory factory, EquivalentSetFinder finder, AtomSuppression suppression)
: base(pseudorandom)
{
this.finder = finder;
this.factory = factory;
this.simple = simple ?? throw new ArgumentNullException(nameof(simple), "no simple generator provided");
this.seeds = seeds ?? throw new ArgumentNullException(nameof(seeds), "no seed generator provided");
this.suppression = suppression ?? throw new ArgumentNullException(nameof(suppression), "no suppression provided, use AtomSuppression.None()");
}
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()
{
var m_container = new Mock <IAtomContainer>(); var container = m_container.Object;
var m_encoder = new Mock <IAtomEncoder>(); var encoder = m_encoder.Object;
SeedGenerator generator = new SeedGenerator(encoder);
var m_c1 = new Mock <IAtom>(); var c1 = m_c1.Object;
var m_c2 = new Mock <IAtom>(); var c2 = m_c2.Object;
var m_c3 = new Mock <IAtom>(); var c3 = m_c3.Object;
var m_c4 = new Mock <IAtom>(); var c4 = m_c4.Object;
var m_c5 = new Mock <IAtom>(); var c5 = m_c5.Object;
m_container.SetupGet(n => n.Atoms.Count).Returns(5);
m_container.SetupGet(n => n.Atoms[0]).Returns(c1);
m_container.SetupGet(n => n.Atoms[1]).Returns(c2);
m_container.SetupGet(n => n.Atoms[2]).Returns(c3);
m_container.SetupGet(n => n.Atoms[3]).Returns(c4);
m_container.SetupGet(n => n.Atoms[4]).Returns(c5);
m_encoder.Setup(n => n.Encode(c1, container)).Returns(42);
m_encoder.Setup(n => n.Encode(c2, container)).Returns(42);
m_encoder.Setup(n => n.Encode(c3, container)).Returns(42);
m_encoder.Setup(n => n.Encode(c4, container)).Returns(42);
m_encoder.Setup(n => n.Encode(c5, container)).Returns(42);
generator.Generate(container);
m_container.Verify(n => n.Atoms.Count, Times.Exactly(1));
m_container.Verify(n => n.Atoms[It.IsAny <int>()], Times.Exactly(5));
m_encoder.Verify(n => n.Encode(c1, container), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c2, container), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c3, container), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c4, container), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c5, container), Times.Exactly(1));
//VerifyNoMoreInteractions(c1, c2, c3, c4, c5, container, encoder);
}
/// <summary>
/// Given the current configuration create an <see cref="IAtomHashGenerator"/>.
/// </summary>
/// <returns>instance of the generator</returns>
/// <exception cref="ArgumentException">no depth or encoders were configured</exception>
public IAtomHashGenerator Atomic()
{
if (depth < 0)
{
throw new ArgumentException("no depth specified, use .Depth(int)");
}
List <IAtomEncoder> encoders = new List <IAtomEncoder>();
// set is ordered
encoders.AddRange(encoderSet);
encoders.AddRange(this.customEncoders);
// check if suppression of atoms is wanted - if not use a default value
// we also use the 'Basic' generator (see below)
bool suppress = suppression != AtomSuppression.Unsuppressed;
IAtomEncoder encoder = new ConjugatedAtomEncoder(encoders);
SeedGenerator seeds = new SeedGenerator(encoder, suppression);
AbstractAtomHashGenerator simple = suppress ? (AbstractAtomHashGenerator) new SuppressedAtomHashGenerator(seeds, new Xorshift(),
MakeStereoEncoderFactory(), suppression, depth) : (AbstractAtomHashGenerator) new BasicAtomHashGenerator(seeds, new Xorshift(),
MakeStereoEncoderFactory(), depth);
// if there is a finder for checking equivalent vertices then the user
// wants to 'perturb' the hashed
if (equivSetFinder != null)
{
return(new PerturbedAtomHashGenerator(seeds, simple, new Xorshift(), MakeStereoEncoderFactory(),
equivSetFinder, suppression));
}
else
{
// no equivalence set finder - just use the simple hash
return(simple);
}
}
public void TestGenerate_SizeSeeding()
{
var m_m1 = new Mock <IAtomContainer>(); var m1 = m_m1.Object;
var m_m2 = new Mock <IAtomContainer>(); var m2 = m_m2.Object;
var m_encoder = new Mock <IAtomEncoder>(); var encoder = m_encoder.Object;
SeedGenerator generator = new SeedGenerator(encoder);
var m_c1 = new Mock <IAtom>(); var c1 = m_c1.Object;
var m_c2 = new Mock <IAtom>(); var c2 = m_c2.Object;
var m_c3 = new Mock <IAtom>(); var c3 = m_c3.Object;
var m_c4 = new Mock <IAtom>(); var c4 = m_c4.Object;
var m_c5 = new Mock <IAtom>(); var c5 = m_c5.Object;
var m_c6 = new Mock <IAtom>(); var c6 = m_c6.Object;
m_m1.SetupGet(n => n.Atoms.Count).Returns(5);
m_m1.SetupGet(n => n.Atoms[0]).Returns(c1);
m_m1.SetupGet(n => n.Atoms[1]).Returns(c2);
m_m1.SetupGet(n => n.Atoms[2]).Returns(c3);
m_m1.SetupGet(n => n.Atoms[3]).Returns(c4);
m_m1.SetupGet(n => n.Atoms[4]).Returns(c5);
m_m2.SetupGet(n => n.Atoms.Count).Returns(6);
m_m2.SetupGet(n => n.Atoms[0]).Returns(c1);
m_m2.SetupGet(n => n.Atoms[1]).Returns(c2);
m_m2.SetupGet(n => n.Atoms[2]).Returns(c3);
m_m2.SetupGet(n => n.Atoms[3]).Returns(c4);
m_m2.SetupGet(n => n.Atoms[4]).Returns(c5);
m_m2.SetupGet(n => n.Atoms[5]).Returns(c6);
m_encoder.Setup(n => n.Encode(c1, m1)).Returns(42);
m_encoder.Setup(n => n.Encode(c2, m1)).Returns(42);
m_encoder.Setup(n => n.Encode(c3, m1)).Returns(42);
m_encoder.Setup(n => n.Encode(c4, m1)).Returns(42);
m_encoder.Setup(n => n.Encode(c5, m1)).Returns(42);
m_encoder.Setup(n => n.Encode(c1, m2)).Returns(42);
m_encoder.Setup(n => n.Encode(c2, m2)).Returns(42);
m_encoder.Setup(n => n.Encode(c3, m2)).Returns(42);
m_encoder.Setup(n => n.Encode(c4, m2)).Returns(42);
m_encoder.Setup(n => n.Encode(c5, m2)).Returns(42);
m_encoder.Setup(n => n.Encode(c6, m2)).Returns(42);
long[] v1 = generator.Generate(m1);
long[] v2 = generator.Generate(m2);
m_m1.Verify(n => n.Atoms.Count, Times.Exactly(1));
m_m2.Verify(n => n.Atoms.Count, Times.Exactly(1));
m_m1.Verify(n => n.Atoms[It.IsAny <int>()], Times.Exactly(5));
m_m2.Verify(n => n.Atoms[It.IsAny <int>()], Times.Exactly(6));
m_encoder.Verify(n => n.Encode(c1, m1), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c2, m1), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c3, m1), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c4, m1), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c5, m1), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c1, m2), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c2, m2), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c3, m2), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c4, m2), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c5, m2), Times.Exactly(1));
m_encoder.Verify(n => n.Encode(c6, m2), Times.Exactly(1));
// check the value were different (due to molecule size)
Assert.AreEqual(5, v1.Length);
Assert.AreEqual(6, v2.Length);
for (int i = 0; i < v1.Length; i++)
{
Assert.AreNotEqual(v1[i], v2[i]);
}
//VerifyNoMoreInteractions(m1, m2, c1, c2, c3, c4, c5, c6, encoder);
}
