Added test for new features in getMolecularFormula

ficolas2 · web-flow · commit 54861f2637d4 · 2019-04-03T20:08:13.000+02:00
Added test for text after parenthesis and nested parenthesis for the modified breakExtractor method used in getMolecularFormula.
diff --git a/tool/formula/src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java b/tool/formula/src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java
@@ -209,6 +209,9 @@ public void testPutInOrder_arrayString_IMolecularFormula() {
     public void testGetString__String_IMolecularFormula() {
         Assert.assertNotNull(MolecularFormulaManipulator.getMolecularFormula("C10H16", new MolecularFormula()));
         Assert.assertNotNull(MolecularFormulaManipulator.getMolecularFormula("C10H16", builder));
+        IMolecularFormula formula = MolecularFormulaManipulator.getMolecularFormula("O3(Fe(O2))3", builder);
+        Assert.assertEquals( formula.getIsotopeCount( new Atom("Fe") ), 3);
+        Assert.assertEquals( formula.getIsotopeCount( new Atom("O") ), 9);
     }
 
     /** Test if formula-order is independent of isotope-insertion order */

Original file line number	Diff line number	Diff line change
`@@ -209,6 +209,9 @@ public void testPutInOrder_arrayString_IMolecularFormula() {`
`209`	`209`	`public void testGetString__String_IMolecularFormula() {`
`210`	`210`	`Assert.assertNotNull(MolecularFormulaManipulator.getMolecularFormula("C10H16", new MolecularFormula()));`
`211`	`211`	`Assert.assertNotNull(MolecularFormulaManipulator.getMolecularFormula("C10H16", builder));`
	`212`	`+ IMolecularFormula formula = MolecularFormulaManipulator.getMolecularFormula("O3(Fe(O2))3", builder);`
	`213`	`+ Assert.assertEquals( formula.getIsotopeCount( new Atom("Fe") ), 3);`
	`214`	`+ Assert.assertEquals( formula.getIsotopeCount( new Atom("O") ), 9);`
`212`	`215`	`}`
`213`	`216`
`214`	`217`	`/** Test if formula-order is independent of isotope-insertion order */`