if (!validCorrelation(formulaMin, formulaMax)) return null; if (!validCorrelation(formula, formulaMin)) continue;
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testRemove_IMolecularFormulaSet_MolecularFormulaRange() { MolecularFormulaRange formulaRange = new MolecularFormulaRange(); formulaRange.addIsotope(builder.newInstance(IIsotope.class, "C"), 0, 4); formulaRange.addIsotope(builder.newInstance(IIsotope.class, "H"), 0, 12); formulaRange.addIsotope(builder.newInstance(IIsotope.class, "N"), 0, 2); IMolecularFormula mf2 = new MolecularFormula(); mf2.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); mf2.addIsotope(builder.newInstance(IIsotope.class, "H"), 11); mf2.addIsotope(builder.newInstance(IIsotope.class, "N"), 1); IMolecularFormula mf1 = new MolecularFormula(); mf1.addIsotope(builder.newInstance(IIsotope.class, "C"), 3); mf1.addIsotope(builder.newInstance(IIsotope.class, "H"), 10); IMolecularFormulaSet formulaSet = new MolecularFormulaSet(); formulaSet.addMolecularFormula(mf1); formulaSet.addMolecularFormula(mf2); IMolecularFormulaSet newMFSet = MolecularFormulaSetManipulator.remove(formulaSet, formulaRange); /* the mf2 is excluded from the limits. It doesn't contain N */ Assert.assertEquals(2, newMFSet.size()); }
mfSet.addMolecularFormula(mf3); IMolecularFormula molecularFormula = MolecularFormulaSetManipulator.getMinOccurrenceElements(mfSet);
mfSet.addMolecularFormula(mf3); IMolecularFormula molecularFormula = MolecularFormulaSetManipulator.getMaxOccurrenceElements(mfSet);
/** * A unit test suite for JUnit. * * @return The test suite */ @Test public void testRemove_IMolecularFormulaSet_IMolecularFormula_IMolecularFormula() { IMolecularFormula formulaMin = new MolecularFormula(); formulaMin.addIsotope(builder.newInstance(IIsotope.class, "C"), 1); formulaMin.addIsotope(builder.newInstance(IIsotope.class, "H"), 1); formulaMin.addIsotope(builder.newInstance(IIsotope.class, "O"), 1); IMolecularFormula formulaMax = new MolecularFormula(); formulaMax.addIsotope(builder.newInstance(IIsotope.class, "C"), 4); formulaMax.addIsotope(builder.newInstance(IIsotope.class, "H"), 12); formulaMax.addIsotope(builder.newInstance(IIsotope.class, "N"), 2); IMolecularFormula mf1 = new MolecularFormula(); mf1.addIsotope(builder.newInstance(IIsotope.class, "C"), 3); mf1.addIsotope(builder.newInstance(IIsotope.class, "H"), 10); mf1.addIsotope(builder.newInstance(IIsotope.class, "N"), 1); IMolecularFormulaSet formulaSet = new MolecularFormulaSet(); formulaSet.addMolecularFormula(mf1); IMolecularFormulaSet newMFSet = MolecularFormulaSetManipulator.remove(formulaSet, formulaMin, formulaMax); Assert.assertNull(newMFSet); }
formulaSet.addMolecularFormula(mf2); IMolecularFormulaSet newMFSet = MolecularFormulaSetManipulator.remove(formulaSet, formulaMin, formulaMax);
formulaSet.addMolecularFormula(mf2); IMolecularFormulaSet newMFSet = MolecularFormulaSetManipulator.remove(formulaSet, formulaMin, formulaMax);
formulaSet.addMolecularFormula(mf4); IMolecularFormulaSet newMFSet = MolecularFormulaSetManipulator.remove(formulaSet, formulaMin, formulaMax);