/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testIsotopePatternRule() throws Exception { IRule rule = new IsotopePatternRule(); Assert.assertNotNull(rule); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testDefault() throws Exception { IRule rule = new IsotopePatternRule(); Object[] objects = rule.getParameters(); Assert.assertNull(objects[0]); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testSetParameters() throws Exception { IRule rule = new IsotopePatternRule(); Object[] params = new Object[2]; params[0] = new ArrayList<Double[]>(); params[1] = 0.0001; rule.setParameters(params); Object[] objects = rule.getParameters(); Assert.assertNotNull(objects[0]); Assert.assertEquals(2, objects.length); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testValid_Bromine() throws Exception { List<double[]> spectrum = new ArrayList<double[]>(); spectrum.add(new double[]{157.8367, 51.399}); spectrum.add(new double[]{159.8346, 100.00}); spectrum.add(new double[]{161.8326, 48.639}); IRule rule = new IsotopePatternRule(); Object[] params = new Object[2]; params[0] = spectrum; params[1] = 0.001; rule.setParameters(params); IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(ifac.getMajorIsotope("C"), 2); formula.addIsotope(ifac.getMajorIsotope("Br"), 2); formula.setCharge(0); Assert.assertEquals(0.0, rule.validate(formula), 0.0001); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testValidate_IMolecularFormula() throws Exception { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(ifac.getMajorIsotope("C"), 5); formula.addIsotope(ifac.getMajorIsotope("H"), 13); formula.addIsotope(ifac.getMajorIsotope("N"), 2); formula.addIsotope(ifac.getMajorIsotope("O"), 2); formula.setCharge(0); /** experimental results*/ List<double[]> spectrum = new ArrayList<double[]>(); spectrum.add(new double[]{133.0977, 100.00}); spectrum.add(new double[]{134.09475, 0.6}); spectrum.add(new double[]{134.1010, 5.4}); IRule rule = new IsotopePatternRule(); Object[] params = new Object[2]; params[0] = spectrum; params[1] = 0.001; rule.setParameters(params); Assert.assertEquals(0.9433, rule.validate(formula), 0.001); }