@Test public void testGetInstance_IChemObjectBuilder() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); Assert.assertNotNull(isofac); }
@Test public void testGetMajorIsotope_String() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope isotope = isofac.getMajorIsotope("Te"); if (standAlone) System.out.println("Isotope: " + isotope); Assert.assertEquals(129.9062244, isotope.getExactMass(), 0.0001); }
@Test public void testGetElement_String() throws Exception { XMLIsotopeFactory elfac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IElement element = elfac.getElement("Br"); Assert.assertEquals(35, element.getAtomicNumber().intValue()); }
@Test public void testGetIsotopes() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope[] list = isofac.getIsotopes(); Assert.assertTrue(list.length > 200); }
@Test public void testGetIsotopes_double_double() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope[] list = isofac.getIsotopes(87.90, 0.01); // should return: // Isotope match: 88Sr has mass 87.9056121 // Isotope match: 88Y has mass 87.9095011 Assert.assertEquals(2, list.length); Assert.assertEquals(88, list[0].getMassNumber().intValue()); Assert.assertEquals(88, list[1].getMassNumber().intValue()); }
@Test public void testGetSize() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); Assert.assertTrue(isofac.getSize() > 0); }
@Test public void testConfigure_IAtom() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); Atom atom = new Atom("H"); isofac.configure(atom); Assert.assertEquals(1, atom.getAtomicNumber().intValue()); }
@Test public void testGetMajorIsotope_Nonelement() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope isotope = isofac.getMajorIsotope("E"); Assert.assertNull(isotope); }
@Test public void testGetElementSymbol_int() throws Exception { XMLIsotopeFactory elfac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); String symbol = elfac.getElementSymbol(8); Assert.assertEquals("O", symbol); }
@Test public void testIsElement_String() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); Assert.assertTrue(isofac.isElement("C")); }
@Test public void testYeahSure() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope match = isofac.getIsotope("H", 13.00001, 0.0001); Assert.assertNull(match); }
@Test public void testGetIsotopes_String() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope[] list = isofac.getIsotopes("He"); Assert.assertEquals(8, list.length); }
@Test public void testGetElement_Nonelement() throws Exception { XMLIsotopeFactory elfac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IElement element = elfac.getElement("E"); Assert.assertNull(element); }
/** * @cdk.bug 3534288 */ @Test(expected = IllegalArgumentException.class) public void testNonexistingElement() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IAtom xxAtom = new Atom("Xx"); isofac.configure(xxAtom); }
@Test public void testConfigure_IAtom_IIsotope() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); Atom atom = new Atom("H"); IIsotope isotope = new org.openscience.cdk.Isotope("H", 2); isofac.configure(atom, isotope); Assert.assertEquals(2, atom.getMassNumber().intValue()); }
@Test public void testGetMajorIsotope_int() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope isotope = isofac.getMajorIsotope(17); Assert.assertEquals("Cl", isotope.getSymbol()); }
@Test public void testGetIsotopes_Nonelement() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope[] list = isofac.getIsotopes("E"); Assert.assertNotNull(list); Assert.assertEquals(0, list.length); }
@Test public void testGetElement_int() throws Exception { XMLIsotopeFactory elfac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IElement element = elfac.getElement(6); Assert.assertEquals("C", element.getSymbol()); }
@Test public void testGetIsotope() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); Assert.assertEquals(13.00335484, isofac.getIsotope("C", 13).getExactMass(), 0.0000001); }
@Test public void testGetIsotopeFromExactMass_LargeTolerance() throws Exception { XMLIsotopeFactory isofac = XMLIsotopeFactory.getInstance(new ChemObject().getBuilder()); IIsotope carbon13 = isofac.getIsotope("C", 13); IIsotope match = isofac.getIsotope(carbon13.getSymbol(), carbon13.getExactMass(), 2.0); Assert.assertNotNull(match); Assert.assertEquals(13, match.getMassNumber().intValue()); }