return MolecularFormulaManipulator.getNaturalExactMass(wholeModel);
@Test public void noNullPointerForStaticIsotopes() throws Exception { Isotopes is = Isotopes.getInstance(); IIsotope carbon = is.getMajorIsotope("C"); MolecularFormula mf = new MolecularFormula(); mf.addIsotope(carbon, 10); MolecularFormulaManipulator.getNaturalExactMass(mf); }
@Test public void testGetNaturalExactMass_IMolecularFormula() throws Exception { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(builder.newInstance(IIsotope.class, "C")); formula.addIsotope(builder.newInstance(IIsotope.class, "Cl")); double expectedMass = 0.0; expectedMass += Isotopes.getInstance().getNaturalMass(builder.newInstance(IElement.class, "C")); expectedMass += Isotopes.getInstance().getNaturalMass(builder.newInstance(IElement.class, "Cl")); double totalExactMass = MolecularFormulaManipulator.getNaturalExactMass(formula); Assert.assertEquals(expectedMass, totalExactMass, 0.000001); }