public void TestGetChiralAtom()
{
TetrahedralChirality chirality = new TetrahedralChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
Assert.IsNotNull(chirality);
Assert.AreEqual(molecule.Atoms[1], chirality.ChiralAtom);
}
public void TestBuilder()
{
TetrahedralChirality chirality = new TetrahedralChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
chirality.Builder = ChemObjectBuilder.Instance;
Assert.AreEqual(ChemObjectBuilder.Instance, chirality.Builder);
}
public void TestToString()
{
TetrahedralChirality chirality = new TetrahedralChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
string stringRepr = chirality.ToString();
Assert.AreNotSame(0, stringRepr.Length);
Assert.IsFalse(stringRepr.Contains("\n"));
}
public void TestGetLigands()
{
TetrahedralChirality chirality = new TetrahedralChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
Assert.IsNotNull(chirality);
for (int i = 0; i < ligands.Length; i++)
{
Assert.AreEqual(ligands[i], chirality.Ligands[i]);
}
}
public void TestMap_Map_Map()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtom c1 = builder.NewAtom("C");
IAtom o2 = builder.NewAtom("O");
IAtom n3 = builder.NewAtom("N");
IAtom c4 = builder.NewAtom("C");
IAtom h5 = builder.NewAtom("H");
// new stereo element
ITetrahedralChirality original = new TetrahedralChirality(c1, new IAtom[] { o2, n3, c4, h5 }, TetrahedralStereo.Clockwise);
// clone the atoms and place in a map
var mapping = new CDKObjectMap();
IAtom c1clone = (IAtom)c1.Clone();
mapping.Set(c1, c1clone);
IAtom o2clone = (IAtom)o2.Clone();
mapping.Set(o2, o2clone);
IAtom n3clone = (IAtom)n3.Clone();
mapping.Set(n3, n3clone);
IAtom c4clone = (IAtom)c4.Clone();
mapping.Set(c4, c4clone);
IAtom h5clone = (IAtom)h5.Clone();
mapping.Set(h5, h5clone);
// map the existing element a new element
ITetrahedralChirality mapped = (ITetrahedralChirality)original.Clone(mapping);
Assert.AreNotSame(original.ChiralAtom, mapped.ChiralAtom, "mapped chiral atom was the same as the original");
Assert.AreSame(c1clone, mapped.ChiralAtom, "mapped chiral atom was not the clone");
var originalLigands = original.Ligands;
var mappedLigands = mapped.Ligands;
Assert.AreNotSame(originalLigands[0], mappedLigands[0], "first ligand was the same as the original");
Assert.AreSame(o2clone, mappedLigands[0], "first mapped ligand was not the clone");
Assert.AreNotSame(originalLigands[1], mappedLigands[1], "second ligand was the same as the original");
Assert.AreSame(n3clone, mappedLigands[1], "second mapped ligand was not the clone");
Assert.AreNotSame(originalLigands[2], mappedLigands[2], "third ligand was the same as the original");
Assert.AreSame(c4clone, mappedLigands[2], "third mapped ligand was not the clone");
Assert.AreNotSame(originalLigands[3], mappedLigands[3], "forth ligand was te same as the original");
Assert.AreSame(h5clone, mappedLigands[3], "forth mapped ligand was not the clone");
Assert.AreEqual(original.Stereo, mapped.Stereo, "stereo was not mapped");
}
public void TestMap_Null_Map()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtom c1 = builder.NewAtom("C");
IAtom o2 = builder.NewAtom("O");
IAtom n3 = builder.NewAtom("N");
IAtom c4 = builder.NewAtom("C");
IAtom h5 = builder.NewAtom("H");
// new stereo element
ITetrahedralChirality original = new TetrahedralChirality(c1, new IAtom[] { o2, n3, c4, h5 }, TetrahedralStereo.Clockwise);
// map the existing element a new element
ITetrahedralChirality mapped = (ITetrahedralChirality)original.Clone(null);
}
public void TestMap_Map_Map_EmptyMapping()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtom c1 = builder.NewAtom("C");
IAtom o2 = builder.NewAtom("O");
IAtom n3 = builder.NewAtom("N");
IAtom c4 = builder.NewAtom("C");
IAtom h5 = builder.NewAtom("H");
// new stereo element
ITetrahedralChirality original = new TetrahedralChirality(c1, new IAtom[] { o2, n3, c4, h5 }, TetrahedralStereo.Clockwise);
// map the existing element a new element - should through an IllegalArgumentException
var map = new CDKObjectMap();
ITetrahedralChirality mapped = (ITetrahedralChirality)original.Clone(map);
Assert.AreSame(original.ChiralAtom, mapped.ChiralAtom);
}
public void Contains()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtom c1 = builder.NewAtom("C");
IAtom o2 = builder.NewAtom("O");
IAtom n3 = builder.NewAtom("N");
IAtom c4 = builder.NewAtom("C");
IAtom h5 = builder.NewAtom("H");
// new stereo element
ITetrahedralChirality element = new TetrahedralChirality(c1, new IAtom[] { o2, n3, c4, h5 }, TetrahedralStereo.Clockwise);
Assert.IsTrue(element.Contains(c1));
Assert.IsTrue(element.Contains(o2));
Assert.IsTrue(element.Contains(n3));
Assert.IsTrue(element.Contains(c4));
Assert.IsTrue(element.Contains(h5));
Assert.IsFalse(element.Contains(builder.NewAtom()));
Assert.IsFalse(element.Contains(null));
}
public void TestTetrahedralChirality_IAtom_arrayIAtom_ITetrahedralChirality_Stereo()
{
TetrahedralChirality chirality = new TetrahedralChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
Assert.IsNotNull(chirality);
}
