public void MassTest()
{
// Using simple 100% abundances
var provider = new MockElementProvider();
provider.OverwriteElement(new Element(1, "H", new[]
{
new Isotope(1, 0, 1.0)
}));
provider.OverwriteElement(new Element(8, "O", new[]
{
new Isotope(16, 8, 1.0)
}));
var formula = ChemicalFormula.Water(provider);
var elements = formula.GetElements();
Assert.AreEqual(18, formula.GetMass(MassType.Monoisotopic));
Assert.AreEqual(18, formula.GetMass(MassType.Average));
// Switch to 75/25
provider.OverwriteElement(new Element(8, "O", new[]
{
new Isotope(16, 8, 0.75),
new Isotope(17, 9, 0.25)
}));
formula = ChemicalFormula.Water(provider);
elements = formula.GetElements();
Assert.AreEqual(18, formula.GetMass(MassType.Monoisotopic));
Assert.AreEqual(18.25, formula.GetMass(MassType.Average));
}
