PiElectronegativity { public double calculatePiElectronegativity(IAtomContainer ac, IAtom atom) { return calculatePiElectronegativity(ac, atom, maxI, maxRS); } PiElectronegativity();  PiElectronegativity(int maxIterations, int maxResonStruc); double calculatePiElectronegativity(IAtomContainer ac, IAtom atom); double calculatePiElectronegativity(IAtomContainer ac, IAtom atom, int maxIterations, int maxResonStruc); void setMaxIterations(int maxIterations); void setMaxResonStruc(int maxResonStruc); int getMaxIterations(); int getMaxResonStruc();  }
@Test public void testCalculatePiElectronegativity_IAtomContainer_IAtom() throws Exception { PiElectronegativity pe = new PiElectronegativity(); 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++) { if (i == 0) Assert.assertNotSame(0.0, pe.calculatePiElectronegativity(molecule, molecule.getAtom(i))); else Assert.assertEquals(0.0, pe.calculatePiElectronegativity(molecule, molecule.getAtom(i)), 0.001); } }
@Test public void testCalculatePiElectronegativity_IAtomContainer_IAtom_Int_Int() throws Exception { PiElectronegativity pe = new PiElectronegativity(); 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++) { if (i == 0) Assert.assertNotSame(0.0, pe.calculatePiElectronegativity(molecule, molecule.getAtom(i), 6, 50)); else Assert.assertEquals(0.0, pe.calculatePiElectronegativity(molecule, molecule.getAtom(i), 6, 50), 0.001); } }