diff --git a/src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java b/src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java index 033e7701fa7..3fcad2cd0e1 100644 --- a/src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java +++ b/src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java @@ -494,6 +494,19 @@ public void testGetTotalNaturalAbundance_IMolecularFormula3() throws Exception{ formula2.addIsotope(br1); formula2.addIsotope(br2); + Assert.assertEquals(2,formula2.getIsotopeCount()); + double totalAbudance = MolecularFormulaManipulator.getTotalNaturalAbundance(formula2); + + Assert.assertEquals(0.25694761,totalAbudance,0.000001); + } + @Test + public void testGetTotalNaturalAbundance_IMolecularFormula4() throws Exception{ + IMolecularFormula formula2 = new MolecularFormula(); + IIsotope br1 = builder.newIsotope("Br"); + br1.setNaturalAbundance(50.69); + formula2.addIsotope(br1); + formula2.addIsotope(br1); + Assert.assertEquals(1,formula2.getIsotopeCount()); double totalAbudance = MolecularFormulaManipulator.getTotalNaturalAbundance(formula2);