public void TestNullArguments()
{
ChemicalFormula formulaA = new ChemicalFormula("CO");
IHasChemicalFormula ok = null;
Assert.AreEqual("item", Assert.Throws <ArgumentNullException>(() => { formulaA.Add(ok); }).ParamName);
ChemicalFormula ok2 = null;
Assert.AreEqual("formula", Assert.Throws <ArgumentNullException>(() => { formulaA.Add(ok2); }).ParamName);
Assert.AreEqual("other", Assert.Throws <ArgumentNullException>(() => { new ChemicalFormula(ok2); }).ParamName);
Element ok3 = null;
Assert.AreEqual("element", Assert.Throws <ArgumentNullException>(() => { formulaA.AddPrincipalIsotopesOf(ok3, 0); }).ParamName);
Assert.AreEqual("item", Assert.Throws <ArgumentNullException>(() => { formulaA.Remove(ok); }).ParamName);
Assert.AreEqual("formula", Assert.Throws <ArgumentNullException>(() => { formulaA.Remove(ok2); }).ParamName);
Assert.AreEqual("formula", Assert.Throws <ArgumentNullException>(() => { formulaA.IsSubsetOf(ok2); }).ParamName);
Assert.AreEqual("formula", Assert.Throws <ArgumentNullException>(() => { formulaA.IsSupersetOf(ok2); }).ParamName);
Assert.AreEqual("element", Assert.Throws <ArgumentNullException>(() => { formulaA.CountWithIsotopes(ok3); }).ParamName);
Assert.AreEqual("element", Assert.Throws <ArgumentNullException>(() => { formulaA.CountSpecificIsotopes(ok3, 0); }).ParamName);
Assert.IsFalse(formulaA.Equals(ok2));
IEnumerable <IHasChemicalFormula> ok4 = null;
Assert.AreEqual("formulas", Assert.Throws <ArgumentNullException>(() => { ChemicalFormula.Combine(ok4); }).ParamName);
Assert.AreEqual("element", Assert.Throws <ArgumentNullException>(() => { PeriodicTable.Add(ok3); }).ParamName);
Assert.AreEqual("formula", Assert.Throws <ArgumentNullException>(() => { new IsotopicDistribution(ok2); }).ParamName);
IHasMass ok5 = null;
Assert.AreEqual("objectWithMass", Assert.Throws <ArgumentNullException>(() => { ok5.ToMZ(0); }).ParamName);
var ok7 = new PhysicalObjectWithChemicalFormula("C");
}
public void TestRemoveObjectFromChemicalFormula()
{
ChemicalFormula formulaB = new ChemicalFormula("CO");
var ok = new PhysicalObjectWithChemicalFormula("C");
formulaB.Remove(ok);
Assert.AreEqual("O", formulaB.Formula);
}
public void AddIChemicalFormulaToFormula()
{
ChemicalFormula formulaA = new ChemicalFormula("C2H3NO");
IHasChemicalFormula formulaB = new PhysicalObjectWithChemicalFormula("H2O");
ChemicalFormula formulaC = new ChemicalFormula("C2H5NO2");
formulaA.Add(formulaB);
Assert.AreEqual(formulaA, formulaC);
}
public void TestIsotopicDistribution3()
{
ChemicalFormula formulaA = new ChemicalFormula("CO");
// Distinguish between O and C isotope masses
var a = new IsotopicDistribution(formulaA, 0.0001);
Assert.AreEqual(6, a.Masses.Count());
// Do not distinguish between O and C isotope masses
new IsotopicDistribution(formulaA, 0.001);
// Do not distinguish between O and C isotope masses
var b = new IsotopicDistribution(formulaA);
Assert.AreEqual(4, b.Masses.Count());
new IsotopicDistribution(formulaA, 0.1);
PhysicalObjectWithChemicalFormula formulaB = new PhysicalObjectWithChemicalFormula("CO");
new IsotopicDistribution(formulaB.ThisChemicalFormula, 1);
}
