/** * calculate the electronegativity of orbitals pi. * * @param ac IAtomContainer * @param atom atom for which effective atom electronegativity should be calculated * * @return piElectronegativity */ public double calculatePiElectronegativity(IAtomContainer ac, IAtom atom) { return calculatePiElectronegativity(ac, atom, maxI, maxRS); }
/** * calculate the electronegativity of orbitals pi. * * @param ac IAtomContainer * @param atom atom for which effective atom electronegativity should be calculated * * @return piElectronegativity */ public double calculatePiElectronegativity(IAtomContainer ac, IAtom atom) { return calculatePiElectronegativity(ac, atom, maxI, maxRS); }
double result = electronegativity.calculatePiElectronegativity(resonance, atomP); result1.add(result);
double result = electronegativity.calculatePiElectronegativity(resonance, atomP); result1.add(result);
/** * A unit test suite for JUnit. * * @cdk.inchi InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 * * @return The test suite * @throws Exception */ @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); } }
/** * A unit test suite for JUnit. * * @cdk.inchi InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 * * @return The test suite * @throws Exception */ @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); } }
results[1] += pielectronegativity.calculatePiElectronegativity(container, atom);
results[1] = pielectronegativity.calculatePiElectronegativity(container, atom);
if (maxResonStruc != -1 && maxResonStruc != 0) electronegativity.setMaxResonStruc(maxResonStruc); double result = electronegativity.calculatePiElectronegativity(clone, localAtom);