/** * A unit test suite for JUnit. * * @cdk.inchi InChI=1/CH3F/c1-2/h1H3 * * @return The test suite * @throws Exception */ @Test public void testCalculateSigmaElectronegativity_IAtomContainer_IAtom() throws Exception { double[] testResult = {11.308338, 8.7184094, 7.5289848, 7.5289848, 7.5289848}; Electronegativity pe = new Electronegativity(); IAtomContainer molecule = builder.newInstance(IAtomContainer.class); molecule.addAtom(new Atom("F")); molecule.addAtom(new Atom("C")); molecule.addBond(0, 1, IBond.Order.SINGLE); addExplicitHydrogens(molecule); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule); lpcheck.saturate(molecule); for (int i = 0; i < molecule.getAtomCount(); i++) Assert.assertEquals(testResult[i], pe.calculateSigmaElectronegativity(molecule, molecule.getAtom(i)), 0.001); }
/** * A unit test suite for JUnit. * * @cdk.inchi InChI=1/CH3F/c1-2/h1H3 * * @return The test suite * @throws Exception */ @Test public void testCalculateSigmaElectronegativity_IAtomContainer_IAtom_Int_Int() throws Exception { double[] testResult = {11.308338, 8.7184094, 7.5289848, 7.5289848, 7.5289848}; Electronegativity pe = new Electronegativity(); IAtomContainer molecule = builder.newInstance(IAtomContainer.class); molecule.addAtom(new Atom("F")); molecule.addAtom(new Atom("C")); molecule.addBond(0, 1, IBond.Order.SINGLE); addExplicitHydrogens(molecule); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(molecule); lpcheck.saturate(molecule); for (int i = 0; i < molecule.getAtomCount(); i++) { Assert.assertEquals(testResult[i], pe.calculateSigmaElectronegativity(molecule, molecule.getAtom(i), 6, 50), 0.001); } }