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));
}
public void ChemicalFormulaCompareTest()
{
var provider = new MockElementProvider();
var formula = ChemicalFormula.Water(provider);
var formula2 = ChemicalFormula.Water(provider);
IElement h = provider.GetElement("H");
IElement o = provider.GetElement("O");
var formula3 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h, 1),
new EntityCardinality <IElement>(o, 2),
});
Assert.AreEqual(formula, formula2);
Assert.AreNotEqual(formula, formula3);
// Equality when element object is different.
IElement anotherH = new Element(1, "H", h.Isotopes);
IElement anotherO = new Element(1, "O", o.Isotopes);
ChemicalFormula formula4 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(anotherH, 2),
new EntityCardinality <IElement>(anotherO, 1),
});
Assert.IsTrue(formula.Equals(formula4));
Assert.IsTrue(formula2.Equals(formula4));
Assert.IsFalse(formula3.Equals(formula4));
}
public void MulticharacterElementParseTest()
{
string formulaString = "He2O";
var chemicalFormula = this.SimpleParseTest(formulaString, new[]
{
Tuple.Create("He", 2),
Tuple.Create("O", 1)
});
Assert.AreNotEqual(ChemicalFormula.Water(_elementProvider), chemicalFormula);
}
public void WaterTest()
{
IElementProvider provider = new MockElementProvider();
IElement h = provider.GetElement("H");
IElement o = provider.GetElement("O");
var formula = ChemicalFormula.Water(provider);
var elements = formula.GetElements();
Assert.AreEqual(2, elements.Count);
Assert.AreEqual(2, elements.Single(x => x.Entity.Symbol == "H").Count);
Assert.AreEqual(1, elements.Single(x => x.Entity.Symbol == "O").Count);
Assert.AreEqual(h.Isotopes.FirstWithMax(x => x.RelativeAbundance).AtomicMass * 2
+ o.Isotopes.FirstWithMax(x => x.RelativeAbundance).AtomicMass,
formula.GetMass(MassType.Monoisotopic));
Assert.AreEqual(h.Isotopes.Sum(x => x.AtomicMass * x.RelativeAbundance) * 2
+ o.Isotopes.Sum(x => x.AtomicMass * x.RelativeAbundance),
formula.GetMass(MassType.Average));
}