public void Carbon13Test()
{
IElementProvider provider = new MockElementProvider();
IElement c = provider.GetElement("C");
IElement c13 = provider.GetElement("C", 13);
var formula = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(c, 1),
new EntityCardinality <IElement>(c13, 1),
});
var elements = formula.GetElements();
Assert.AreEqual(2, elements.Count);
// Check masses
Assert.AreEqual(c.Isotopes.FirstWithMax(x => x.RelativeAbundance).AtomicMass
+ c13.Isotopes.FirstWithMax(x => x.RelativeAbundance).AtomicMass,
formula.GetMass(MassType.Monoisotopic));
Assert.AreEqual(c.Isotopes.Sum(x => x.AtomicMass * x.RelativeAbundance)
+ c13.Isotopes.Sum(x => x.AtomicMass * x.RelativeAbundance),
formula.GetMass(MassType.Average));
Assert.AreEqual(c13.GetMass(MassType.Monoisotopic), c13.GetMass(MassType.Average));
}
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 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));
}
public void IsotopesTest()
{
var provider = new MockElementProvider();
IElement h = provider.GetElement(1);
IElement h1 = provider.GetElement(1, 1);
IElement h2 = provider.GetElement(1, 2);
// These two are equal.
ChemicalFormula formula0 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h, 2)
});
ChemicalFormula formula1 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h, 2)
});
ChemicalFormula formula2 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h1, 2)
});
// These two are equal.
ChemicalFormula formula3 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h, 1),
new EntityCardinality <IElement>(h1, 1)
});
ChemicalFormula formula4 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h1, 1),
new EntityCardinality <IElement>(h, 1)
});
ChemicalFormula formula5 = new ChemicalFormula(new[]
{
new EntityCardinality <IElement>(h1, 1),
new EntityCardinality <IElement>(h2, 1)
});
ChemicalFormula[] formulas = new[]
{
formula0, formula1, formula2, formula3, formula4, formula5,
};
for (int i = 0; i < 6; i++)
{
for (int j = i; j < 6; j++)
{
ChemicalFormula fi = formulas[i];
ChemicalFormula fj = formulas[j];
if (
i == j ||
(i == 0 && j == 1) ||
(i == 3 && j == 4)
)
{
Assert.IsTrue(fi.Equals(fj));
}
else
{
Assert.IsFalse(fi.Equals(fj));
}
}
}
}
