From: <mig...@us...> - 2008-02-11 22:48:11
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Revision: 10061 http://cdk.svn.sourceforge.net/cdk/?rev=10061&view=rev Author: miguelrojasch Date: 2008-02-11 14:48:03 -0800 (Mon, 11 Feb 2008) Log Message: ----------- added new method getHeavyElements_IMolecularFormula to supply the MFTools class. And corresponding test. Modified Paths: -------------- branches/miguelrojasch/reaction/src/org/openscience/cdk/formula/MolecularFormulaManipulator.java branches/miguelrojasch/reaction/src/org/openscience/cdk/test/formula/MolecularFormulaManipulatorTest.java Modified: branches/miguelrojasch/reaction/src/org/openscience/cdk/formula/MolecularFormulaManipulator.java =================================================================== --- branches/miguelrojasch/reaction/src/org/openscience/cdk/formula/MolecularFormulaManipulator.java 2008-02-11 18:44:16 UTC (rev 10060) +++ branches/miguelrojasch/reaction/src/org/openscience/cdk/formula/MolecularFormulaManipulator.java 2008-02-11 22:48:03 UTC (rev 10061) @@ -558,5 +558,26 @@ return true; } + /** + * Returns a set of nodes excluding all the hydrogens + * + * @param formula The IMolecularFormula + * @return The heavyElements value into a List + * + * @cdk.keyword hydrogen, removal + */ + @TestMethod("testGetHeavyElements_IMolecularFormula") + public static List<IElement> getHeavyElements(IMolecularFormula formula) { + List<IElement> newEle = new ArrayList<IElement>(); + Iterator<IElement> itEle = elements(formula).iterator(); + while(itEle.hasNext()){ + IElement element = itEle.next(); + if (!element.getSymbol().equals("H")) { + newEle.add(element); + } + } + return newEle; + } + } Modified: branches/miguelrojasch/reaction/src/org/openscience/cdk/test/formula/MolecularFormulaManipulatorTest.java =================================================================== --- branches/miguelrojasch/reaction/src/org/openscience/cdk/test/formula/MolecularFormulaManipulatorTest.java 2008-02-11 18:44:16 UTC (rev 10060) +++ branches/miguelrojasch/reaction/src/org/openscience/cdk/test/formula/MolecularFormulaManipulatorTest.java 2008-02-11 22:48:03 UTC (rev 10061) @@ -710,5 +710,26 @@ Assert.assertFalse(MolecularFormulaManipulator.compare(formula1, formula3)); } + /** + * A unit test suite for JUnit. + * + * @return The test suite + */ + @Test public void testGetHeavyElements() { + IMolecularFormula formula = new MolecularFormula(); + formula.addIsotope(builder.newIsotope("C"),10); + formula.addIsotope(builder.newIsotope("H"),16); + Assert.assertEquals(1, MolecularFormulaManipulator.getHeavyElements(formula).size()); + } + + /** + * A unit test suite for JUnit. + * + * @return The test suite + */ + @Test public void testGetHeavyElements2() { + IMolecularFormula formula = MolecularFormulaManipulator.getMolecularFormula("CH3OH"); + Assert.assertEquals(2, MolecularFormulaManipulator.getHeavyElements(formula).size()); + } } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |