public void TestCalculate_NoModifications()
{
var atom = Water.Atoms[1];
var clone = (IAtom)Water.Atoms[1].Clone();
Descriptor.Calculate(atom);
var diff = AtomDiff.Diff(clone, atom);
Assert.AreEqual(0, diff.Length, $"The descriptor must not change the passed atom in any respect, but found this diff: {diff}");
}
public void TestCalculate_IronOxide()
{
var material = CDK.Builder.NewSubstance();
material.Add(MolecularFormulaManipulator.GetAtomContainer("Fe3O4", material.Builder));
var value = Descriptor.Calculate(material);
Assert.IsNotNull(value);
Assert.AreEqual(4, value.Value);
}
public void TestCalculate_IAtomContainer()
{
var v = Descriptor.Calculate(Water.Atoms[1]);
Assert.IsNotNull(v);
Trace.Assert(v != null);
if (v.Exception == null)
{
Assert.AreNotEqual(0, v.Count, $"{typeof(T).FullName}: The descriptor did not calculate any value.");
}
}
public void TestLabels()
{
var typeName = typeof(T).FullName;
var v = Descriptor.Calculate(Water.Atoms[1]);
Assert.IsNotNull(v);
if (v.Exception == null)
{
var names = v.Keys;
Assert.IsNotNull(names, $"{typeName}: The descriptor must return labels using the Names method.");
Assert.AreNotEqual(0, names.Count(), $"{typeName}: At least one label must be given.");
foreach (var name in names)
{
Assert.IsNotNull(name, $"{typeName}: A descriptor label may not be null.");
Assert.AreNotEqual(0, name.Length, $"{typeName}: The label string must not be empty.");
}
Assert.IsNotNull(v.Values, $"{typeName}");
Assert.AreEqual(names.Count(), v.Values.Count(), $"{typeName}: The number of labels must equals the number of values.");
}
}
