/** * Constructor for the PiElectronegativityDescriptor object */ public PiElectronegativityDescriptor() { electronegativity = new PiElectronegativity(); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testPiElectronegativity() { Assert.assertNotNull(new PiElectronegativity()); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testPiElectronegativity_Int_Int() { Assert.assertNotNull(new PiElectronegativity(6, 50)); }
PiElectronegativity electronegativity = new PiElectronegativity();
PiElectronegativity electronegativity = new PiElectronegativity();
/** * A unit test suite for JUnit. * * @return The test suite * @throws Exception */ @Test public void testGetMaxIterations() throws Exception { PiElectronegativity pe = new PiElectronegativity(); Assert.assertSame(6, pe.getMaxIterations()); }
/** * A unit test suite for JUnit. * * @return The test suite * @throws Exception */ @Test public void testGetMaxResonStruc() throws Exception { PiElectronegativity pe = new PiElectronegativity(); Assert.assertSame(50, pe.getMaxResonStruc()); }
/** * A unit test suite for JUnit. * * @return The test suite * @throws Exception */ @Test public void testSetMaxResonStruc_Int() throws Exception { PiElectronegativity pe = new PiElectronegativity(); int maxRes = 10; pe.setMaxResonStruc(maxRes); Assert.assertSame(maxRes, pe.getMaxResonStruc()); } }
/** * A unit test suite for JUnit. * * @return The test suite * @throws Exception */ @Test public void testSetMaxIterations_Int() throws Exception { PiElectronegativity pe = new PiElectronegativity(); int maxIter = 10; pe.setMaxIterations(maxIter); Assert.assertSame(maxIter, pe.getMaxIterations()); }
PiElectronegativity pielectronegativity = new PiElectronegativity(); GasteigerMarsiliPartialCharges peoe = new GasteigerMarsiliPartialCharges(); GasteigerPEPEPartialCharges pepe = new GasteigerPEPEPartialCharges();
PiElectronegativity pielectronegativity = new PiElectronegativity(); GasteigerMarsiliPartialCharges peoe = new GasteigerMarsiliPartialCharges(); GasteigerPEPEPartialCharges pepe = new GasteigerPEPEPartialCharges();
/** * 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); } }