public void TestConstructor()
{
DoubleBondStereochemistry stereo = new DoubleBondStereochemistry(molecule.Bonds[1], ligands,
DoubleBondConformation.Opposite);
Assert.IsNotNull(stereo);
}
public void Contains()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtom c1 = builder.NewAtom("C");
IAtom c2 = builder.NewAtom("C");
IAtom o3 = builder.NewAtom("O");
IAtom o4 = builder.NewAtom("O");
IBond c1c2 = builder.NewBond(c1, c2, BondOrder.Double);
IBond c1o3 = builder.NewBond(c1, o3, BondOrder.Single);
IBond c2o4 = builder.NewBond(c2, o4, BondOrder.Single);
// new stereo element
DoubleBondStereochemistry element = new DoubleBondStereochemistry(c1c2, new IBond[] { c1o3, c2o4 },
DoubleBondConformation.Opposite);
Assert.IsTrue(element.Contains(c1));
Assert.IsTrue(element.Contains(c2));
Assert.IsTrue(element.Contains(o3));
Assert.IsTrue(element.Contains(o4));
Assert.IsFalse(element.Contains(builder.NewAtom()));
Assert.IsFalse(element.Contains(null));
}
public void TestGetStereoBond()
{
DoubleBondStereochemistry stereo = new DoubleBondStereochemistry(molecule.Bonds[1], ligands,
DoubleBondConformation.Opposite);
Assert.IsNotNull(stereo);
Assert.AreEqual(molecule.Bonds[1], stereo.StereoBond);
}
public void TestBuilder()
{
DoubleBondStereochemistry stereo = new DoubleBondStereochemistry(molecule.Bonds[1], ligands,
DoubleBondConformation.Opposite);
stereo.Builder = ChemObjectBuilder.Instance;
Assert.AreEqual(ChemObjectBuilder.Instance, stereo.Builder);
}
public void TestToString()
{
DoubleBondStereochemistry stereo = new DoubleBondStereochemistry(molecule.Bonds[1], ligands,
DoubleBondConformation.Opposite);
string stringRepr = stereo.ToString();
Assert.AreNotSame(0, stringRepr.Length);
Assert.IsFalse(stringRepr.Contains("\n"));
}
public void TestGetBonds()
{
DoubleBondStereochemistry stereo = new DoubleBondStereochemistry(molecule.Bonds[1], ligands,
DoubleBondConformation.Opposite);
Assert.IsNotNull(stereo);
for (int i = 0; i < ligands.Length; i++)
{
Assert.AreEqual(ligands[i], stereo.Bonds[i]);
}
}
public void TestMap_Map_Map_EmptyMapping()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
IAtom c1 = builder.NewAtom("C");
IAtom c2 = builder.NewAtom("C");
IAtom o3 = builder.NewAtom("O");
IAtom o4 = builder.NewAtom("O");
IBond c1c2 = builder.NewBond(c1, c2, BondOrder.Double);
IBond c1o3 = builder.NewBond(c1, o3, BondOrder.Single);
IBond c2o4 = builder.NewBond(c2, o4, BondOrder.Single);
// new stereo element
IDoubleBondStereochemistry original = new DoubleBondStereochemistry(c1c2, new IBond[] { c1o3, c2o4 },
DoubleBondConformation.Opposite);
// map the existing element a new element - should through an ArgumentException
IDoubleBondStereochemistry mapped = (IDoubleBondStereochemistry)original.Clone(new CDKObjectMap());
Assert.AreSame(original, mapped);
}