/**
* A unit test suite for JUnit.
*
* @return The test suite
*/
@Test
public void testRemove_IMolecularFormulaSet_MolecularFormulaRange() {
MolecularFormulaRange formulaRange = new MolecularFormulaRange();
formulaRange.addIsotope(builder.newIsotope("C"), 0, 4);
formulaRange.addIsotope(builder.newIsotope("H"), 0, 12);
formulaRange.addIsotope(builder.newIsotope("N"), 0, 2);
IMolecularFormula mf2 = new MolecularFormula();
mf2.addIsotope(builder.newIsotope("C"), 1);
mf2.addIsotope(builder.newIsotope("H"), 11);
mf2.addIsotope(builder.newIsotope("N"), 1);
IMolecularFormula mf1 = new MolecularFormula();
mf1.addIsotope(builder.newIsotope("C"), 3);
mf1.addIsotope(builder.newIsotope("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());
}
/**
* A unit test suite for JUnit.
*
* @return The test suite
*/
@Test
public void testRemove_2() {
IMolecularFormula formulaMin = new MolecularFormula();
formulaMin.addIsotope(builder.newIsotope("C"), 1);
formulaMin.addIsotope(builder.newIsotope("H"), 1);
formulaMin.addIsotope(builder.newIsotope("N"), 1);
IMolecularFormula formulaMax = new MolecularFormula();
formulaMax.addIsotope(builder.newIsotope("C"), 4);
formulaMax.addIsotope(builder.newIsotope("H"), 12);
formulaMax.addIsotope(builder.newIsotope("N"), 2);
IMolecularFormula mf1 = new MolecularFormula();
mf1.addIsotope(builder.newIsotope("C"), 3);
mf1.addIsotope(builder.newIsotope("H"), 10);
mf1.addIsotope(builder.newIsotope("N"), 1);
IMolecularFormula mf2 = new MolecularFormula();
mf2.addIsotope(builder.newIsotope("C"), 1);
mf2.addIsotope(builder.newIsotope("H"), 1);
IMolecularFormulaSet formulaSet = new MolecularFormulaSet();
formulaSet.addMolecularFormula(mf1);
formulaSet.addMolecularFormula(mf2);
IMolecularFormulaSet newMFSet =
MolecularFormulaSetManipulator.remove(formulaSet, formulaMin, formulaMax);
/*the mf2 is excluded from the limits. It doesn't contain N*/
Assert.assertEquals(1, newMFSet.size());
Assert.assertEquals(
MolecularFormulaManipulator.getString(mf1),
MolecularFormulaManipulator.getString(newMFSet.getMolecularFormula(0)));
}