public void TestGetMaximalFormula_MolecularFormulaRange_IChemObjectBuilder()
{
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
};
MolecularFormulaRange mfRange = MolecularFormulaRangeManipulator.GetRange(mfSet);
IMolecularFormula formula = MolecularFormulaRangeManipulator.GetMaximalFormula(mfRange, builder);
/* Result: C4-9H5-20N0-4O2-7 */
Assert.AreEqual(4, mfRange.GetIsotopes().Count());
Assert.AreEqual(formula.GetCount(builder.NewIsotope("C")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("C")));
Assert.AreEqual(formula.GetCount(builder.NewIsotope("H")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("H")));
Assert.AreEqual(formula.GetCount(builder.NewIsotope("N")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("N")));
Assert.AreEqual(formula.GetCount(builder.NewIsotope("O")),
mfRange.GetIsotopeCountMax(builder.NewIsotope("O")));
}
public void TestGetRange_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
};
MolecularFormulaRange mfRange = MolecularFormulaRangeManipulator.GetRange(mfSet);
/* Result: C4-9H5-20N0-4O2-7 */
Assert.AreEqual(4, mfRange.GetIsotopes().Count());
Assert.AreEqual(4, mfRange.GetIsotopeCountMin(builder.NewIsotope("C")));
Assert.AreEqual(9, mfRange.GetIsotopeCountMax(builder.NewIsotope("C")));
Assert.AreEqual(5, mfRange.GetIsotopeCountMin(builder.NewIsotope("H")));
Assert.AreEqual(20, mfRange.GetIsotopeCountMax(builder.NewIsotope("H")));
Assert.AreEqual(0, mfRange.GetIsotopeCountMin(builder.NewIsotope("N")));
Assert.AreEqual(4, mfRange.GetIsotopeCountMax(builder.NewIsotope("N")));
Assert.AreEqual(2, mfRange.GetIsotopeCountMin(builder.NewIsotope("O")));
Assert.AreEqual(7, mfRange.GetIsotopeCountMax(builder.NewIsotope("O")));
}