public void TestSetMaxIterations_Int()
{
Electronegativity pe = new Electronegativity();
int maxIter = 10;
pe.MaxIterations = maxIter;
Assert.AreEqual(maxIter, pe.MaxIterations);
}
public void TestSetMaxResonStruc_Int()
{
Electronegativity pe = new Electronegativity();
int maxRes = 10;
pe.MaxResonanceStructures = maxRes;
Assert.AreEqual(maxRes, pe.MaxResonanceStructures);
}
public void TestCalculateSigmaElectronegativity_IAtomContainer_IAtom()
{
double[] testResult = { 11.308338, 8.7184094, 7.5289848, 7.5289848, 7.5289848 };
Electronegativity pe = new Electronegativity();
IAtomContainer molecule = builder.NewAtomContainer();
molecule.Atoms.Add(builder.NewAtom("F"));
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.AddBond(molecule.Atoms[0], molecule.Atoms[1], BondOrder.Single);
AddExplicitHydrogens(molecule);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(molecule);
CDK.LonePairElectronChecker.Saturate(molecule);
for (int i = 0; i < molecule.Atoms.Count; i++)
{
Assert.AreEqual(testResult[i], pe.CalculateSigmaElectronegativity(molecule, molecule.Atoms[i]), 0.001);
}
}
public void TestGetMaxIterations()
{
Electronegativity pe = new Electronegativity();
Assert.AreEqual(6, pe.MaxIterations);
}
public void TestGetMaxResonStruc()
{
Electronegativity pe = new Electronegativity();
Assert.AreEqual(50, pe.MaxResonanceStructures);
}