/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testChargeRule() throws ClassNotFoundException, CDKException, Exception { IRule rule = new ChargeRule(); Assert.assertNotNull(rule); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testDefault() throws ClassNotFoundException, CDKException, Exception { IRule rule = new ChargeRule(); Object[] objects = rule.getParameters(); Assert.assertEquals(1, objects.length); double charge = (Double) objects[0]; Assert.assertEquals(0.0, charge, 0.00001); }
rule = new ChargeRule(); // default 0.0 neutral rules1.add(rule); charge = (Double) ((Object[]) rule.getParameters())[0];
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testIsValid_NOT_2Rules() { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(ifac.getMajorIsotope("C"), 1); formula.addIsotope(ifac.getMajorIsotope("H"), 100); formula.setCharge(0); List<IRule> rules = new ArrayList<IRule>(); rules.add(new MMElementRule()); rules.add(new ChargeRule()); MolecularFormulaChecker MFChecker = new MolecularFormulaChecker(rules); IMolecularFormula formulaWith = MFChecker.isValid(formula); Assert.assertEquals(0.0, formulaWith.getProperty((new MMElementRule()).getClass())); Assert.assertEquals(1.0, formulaWith.getProperty((new ChargeRule()).getClass())); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testIsValid_True_2Rules() { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(ifac.getMajorIsotope("C"), 1); formula.addIsotope(ifac.getMajorIsotope("H"), 4); formula.setCharge(0); List<IRule> rules = new ArrayList<IRule>(); rules.add(new MMElementRule()); rules.add(new ChargeRule()); MolecularFormulaChecker MFChecker = new MolecularFormulaChecker(rules); IMolecularFormula formulaWith = MFChecker.isValid(formula); Assert.assertEquals(1.0, formulaWith.getProperty((new MMElementRule()).getClass())); Assert.assertEquals(1.0, formulaWith.getProperty((new ChargeRule()).getClass())); } }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testIsValid_IMolecularFormula() { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(ifac.getMajorIsotope("C"), 1); formula.addIsotope(ifac.getMajorIsotope("H"), 100); formula.setCharge(0); List<IRule> rules = new ArrayList<IRule>(); rules.add(new MMElementRule()); rules.add(new ChargeRule()); MolecularFormulaChecker MFChecker = new MolecularFormulaChecker(rules); Assert.assertEquals(0.0, MFChecker.isValidSum(formula), 0.001); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testSetParameters() throws ClassNotFoundException, CDKException, Exception { IRule rule = new ChargeRule(); Object[] params = new Object[1]; params[0] = -1.0; rule.setParameters(params); Object[] objects = rule.getParameters(); Assert.assertEquals(1, objects.length); double charge = (Double) objects[0]; Assert.assertEquals(-1.0, charge, 0.00001); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testIsValidSum_True_2Rules() { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(ifac.getMajorIsotope("C"), 1); formula.addIsotope(ifac.getMajorIsotope("H"), 4); formula.setCharge(0); List<IRule> rules = new ArrayList<IRule>(); rules.add(new MMElementRule()); rules.add(new ChargeRule()); MolecularFormulaChecker MFChecker = new MolecularFormulaChecker(rules); Assert.assertEquals(1.0, MFChecker.isValidSum(formula), 0.001); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testDefaultValidTrue() throws ClassNotFoundException, CDKException, Exception { IRule rule = new ChargeRule(); IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(builder.newInstance(IIsotope.class, "C"), 2); formula.addIsotope(builder.newInstance(IIsotope.class, "H"), 6); formula.setCharge(0); Assert.assertEquals(1.0, rule.validate(formula), 0.0001); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testDefaultValidFalse() throws ClassNotFoundException, CDKException, Exception { IRule rule = new ChargeRule(); IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(builder.newInstance(IIsotope.class, "C"), 2); formula.addIsotope(builder.newInstance(IIsotope.class, "H"), 200); formula.setCharge(1); Assert.assertEquals(0.0, rule.validate(formula), 0.0001); }
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testDefaultValidFalse_SetParam() throws ClassNotFoundException, CDKException, Exception { IRule rule = new ChargeRule(); Object[] params = new Object[1]; IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(builder.newInstance(IIsotope.class, "C"), 2); formula.addIsotope(builder.newInstance(IIsotope.class, "H"), 200); formula.setCharge(1); params[0] = -1.0; rule.setParameters(params); Assert.assertEquals(0.0, rule.validate(formula), 0.0001); }