Recipe 2.1.3. Getting molecular mass

You want to compute molecular mass given an accuracy.

The dedicated object MassCalculator makes the computation. It just need a Molecule or a BioPolymer:

// monoisotopic mass calculator
MassCalculator monoMassCalc =
	MassCalculator.getMonoAccuracyInstance();
	
// average mass calculator	
MassCalculator avgMassCalc =
	MassCalculator.getAvgAccuracyInstance();
	
Molecule methane = ChemicalFacade.getMolecule("CH4");

// compute mass of a molecule
Assert.assertEquals(16.0313, monoMassCalc.getMass(methane));
Assert.assertEquals(16.0429, avgMassCalc.getMass(methane));

// compute mass of polymer
Peptide peptide =
	new Peptide.Builder("MQRSTA({133.0})TGCFKL").build();
Assert.assertEquals(1474.6533, monoMassCalc.getMass(peptide));