isomf.java

 @Test public void foo() throws Exception {

        IsotopeFactory ifac = Isotopes.getInstance();
        IIsotope c = ifac.getMajorIsotope("C");
        IIsotope h = ifac.getMajorIsotope("H");
        IIsotope o = ifac.getMajorIsotope("O");
        IIsotope br79 = ifac.getMajorIsotope("Br");
        IIsotope br81 = ifac.getIsotope("Br", 81);

        MolecularFormulaRange mfRange = new MolecularFormulaRange();
        mfRange.addIsotope(c, 0,7);
        mfRange.addIsotope(h, 0,4);
        mfRange.addIsotope(o, 0,3);
        mfRange.addIsotope(br79, 0,2);
        mfRange.addIsotope(br81, 0, 2);

        double window = 0.05;
        double massMin = 294.8432039 - window;
        double massMax = 294.8432039 + window;
        RoundRobinFormulaGenerator gen = new RoundRobinFormulaGenerator(builder,
                massMin, massMax, mfRange);

        IMolecularFormulaSet mfSet = gen.getAllFormulas();
        Assert.assertNotNull(mfSet);

        MolecularFormulaManipulator mfm = new MolecularFormulaManipulator();
        for (IMolecularFormula mf : mfSet.molecularFormulas()) {
            System.out.println("mf = " + mf);
            System.out.println("mfm.getString(mf) = " + mfm.getString(mf));
            System.out.println("mfm.getTotalExactMass(mf) = " + mfm.getTotalExactMass(mf));
            System.out.println("mfm.getMajorIsotopeMass(mf) = " + mfm.getMajorIsotopeMass(mf));


            java.util.List<IIsotope> br79iso = mfm.getIsotopes(mf, new Element("Br"));
            for (IIsotope iso : br79iso) System.out.println("iso = " + iso.getMassNumber());

            System.out.println();

        }

    }