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); }