public void TestGetMinOccurrenceElements_IMolecularFormulaSet()
{
var mf1 = new MolecularFormula(); /* C4H12NO4 */
mf1.Add(builder.NewIsotope("C"), 4);
mf1.Add(builder.NewIsotope("H"), 12);
mf1.Add(builder.NewIsotope("N"), 1);
mf1.Add(builder.NewIsotope("O"), 4);
var mf2 = new MolecularFormula(); /* C7H20N4O2 */
mf2.Add(builder.NewIsotope("C"), 7);
mf2.Add(builder.NewIsotope("H"), 20);
mf2.Add(builder.NewIsotope("N"), 4);
mf2.Add(builder.NewIsotope("O"), 2);
var mf3 = new MolecularFormula(); /* C9H5O7 */
mf3.Add(builder.NewIsotope("C"), 9);
mf3.Add(builder.NewIsotope("H"), 5);
mf3.Add(builder.NewIsotope("O"), 7);
var mfSet = new MolecularFormulaSet
{
mf1,
mf2,
mf3
};
var molecularFormula = MolecularFormulaSetManipulator.GetMinOccurrenceElements(mfSet);
/* Result: C4H5NO2 */
Assert.AreEqual(12, MolecularFormulaManipulator.GetAtomCount(molecularFormula));
Assert.AreEqual(4, molecularFormula.Isotopes.Count());
Assert.AreEqual(4, molecularFormula.GetCount(builder.NewIsotope("C")));
Assert.AreEqual(5, molecularFormula.GetCount(builder.NewIsotope("H")));
Assert.AreEqual(1, molecularFormula.GetCount(builder.NewIsotope("N")));
Assert.AreEqual(2, molecularFormula.GetCount(builder.NewIsotope("O")));
}