public void TestCalculateIsotopesOrthinine()
{
// RESULTS ACCORDING PAGE: http://www2.sisweb.com/mstools/isotope.htm
double[] massResults = { 133.097720, 134.094750, 134.101079, 134.103990, 135.101959, 135.104430 };
double[] abundResults = { 1.00, .006, .054, 0.002, 0.004, 0.001 };
IMolecularFormula molFor = new MolecularFormula();
molFor.Add(builder.NewIsotope("C"), 5);
molFor.Add(builder.NewIsotope("H"), 13);
molFor.Add(builder.NewIsotope("N"), 2);
molFor.Add(builder.NewIsotope("O"), 2);
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.0010);
IsotopePattern isoPattern = isotopeGe.GetIsotopes(molFor);
Assert.AreEqual(6, isoPattern.Isotopes.Count);
Assert.AreEqual(massResults[0], isoPattern.Isotopes[0].Mass, 0.01);
Assert.AreEqual(massResults[1], isoPattern.Isotopes[1].Mass, 0.01);
Assert.AreEqual(massResults[2], isoPattern.Isotopes[2].Mass, 0.01);
Assert.AreEqual(massResults[3], isoPattern.Isotopes[3].Mass, 0.01);
Assert.AreEqual(massResults[4], isoPattern.Isotopes[4].Mass, 0.01);
Assert.AreEqual(massResults[5], isoPattern.Isotopes[5].Mass, 0.01);
Assert.AreEqual(abundResults[0], isoPattern.Isotopes[0].Intensity, 0.01);
Assert.AreEqual(abundResults[1], isoPattern.Isotopes[1].Intensity, 0.01);
Assert.AreEqual(abundResults[2], isoPattern.Isotopes[2].Intensity, 0.01);
Assert.AreEqual(abundResults[3], isoPattern.Isotopes[3].Intensity, 0.01);
Assert.AreEqual(abundResults[4], isoPattern.Isotopes[4].Intensity, 0.01);
Assert.AreEqual(abundResults[5], isoPattern.Isotopes[5].Intensity, 0.01);
}
public void TestDifferentIsotopes()
{
var ifac = BODRIsotopeFactory.Instance;
IIsotope c = ifac.GetMajorIsotope("C");
var carbons = ifac.GetIsotopes("C");
IIsotope c13 = carbons.ElementAt(5); // 13
IIsotope h = ifac.GetMajorIsotope("H");
MolecularFormulaRange mfRange = new MolecularFormulaRange();
mfRange.AddIsotope(c, 0, 11);
mfRange.AddIsotope(c13, 0, 10);
mfRange.AddIsotope(h, 0, 10);
double minMass = 54.04193 - 0.001;
double maxMass = 54.04193 + 0.001;
MolecularFormulaGenerator gen = new MolecularFormulaGenerator(builder, minMass, maxMass, mfRange);
IMolecularFormulaSet mfSet = gen.GetAllFormulas();
Assert.IsNotNull(mfSet);
Assert.AreEqual(1, mfSet.Count);
IMolecularFormula trueFormula = new MolecularFormula(); // C3CH5
trueFormula.Add(c, 3);
trueFormula.Add(c13, 1);
trueFormula.Add(h, 5);
Assert.AreEqual(trueFormula.IsotopesCount, mfSet[0].IsotopesCount);
Assert.AreEqual(trueFormula.GetCount(c), mfSet[0].GetCount(c));
Assert.AreEqual(trueFormula.GetCount(c13), mfSet[0].GetCount(c13));
}
public void TestCalculateIsotopesMn()
{
IMolecularFormula molFor = new MolecularFormula();
molFor.Add(builder.NewIsotope("Mn"), 1);
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.001);
IsotopePattern isoPattern = isotopeGe.GetIsotopes(molFor);
Assert.AreEqual(1, isoPattern.Isotopes.Count);
}
/// <summary>
/// Clones this <see cref="MolecularFormula"/> object and its content. I should integrate into ChemObject.
/// </summary>
/// <returns>The cloned object</returns>
public object Clone()
{
MolecularFormula clone = new MolecularFormula();
foreach (var isotope_count in isotopes)
{
clone.isotopes.Add(isotope_count.Key, isotope_count.Value);
}
clone.Charge = Charge;
return(clone);
}
public void TestGetIsotopes1()
{
var molFor = new MolecularFormula();
molFor.Add(builder.NewIsotope("Br"));
molFor.Add(builder.NewIsotope("Br"));
var isotopeGe = new IsotopePatternGenerator(0.1);
var isoPattern = isotopeGe.GetIsotopes(molFor);
Assert.AreEqual(3, isoPattern.Isotopes.Count);
}
public void TestIsValidSum_IMolecularFormula()
{
var formula = new MolecularFormula();
formula.Add(ifac.GetMajorIsotope("C"), 1);
formula.Add(ifac.GetMajorIsotope("H"), 100);
List <IRule> rules = new List <IRule>
{
new MMElementRule()
};
MolecularFormulaChecker MFChecker = new MolecularFormulaChecker(rules);
Assert.AreEqual(0.0, MFChecker.IsValidSum(formula), 0.001);
}
public void TestIsValid_NOT()
{
var formula = new MolecularFormula();
formula.Add(ifac.GetMajorIsotope("C"), 1);
formula.Add(ifac.GetMajorIsotope("H"), 100);
List <IRule> rules = new List <IRule>
{
new MMElementRule()
};
MolecularFormulaChecker MFChecker = new MolecularFormulaChecker(rules);
IMolecularFormula formulaWith = MFChecker.IsValid(formula);
Assert.AreEqual(0.0, formulaWith.GetProperty <double>((new MMElementRule()).GetType().ToString()));
}
public void TestIsTheSame_IIsotope_IIsotope()
{
IIsotope carb = Builder.NewIsotope("C");
IIsotope anotherCarb = Builder.NewIsotope("C");
IIsotope h = Builder.NewIsotope("H");
carb.ExactMass = 12.0;
anotherCarb.ExactMass = 12.0;
h.ExactMass = 1.0;
carb.Abundance = 34.0;
anotherCarb.Abundance = 34.0;
h.Abundance = 99.0;
Assert.IsTrue(MolecularFormula.IsTheSame(carb, carb));
Assert.IsTrue(MolecularFormula.IsTheSame(carb, anotherCarb));
Assert.IsFalse(MolecularFormula.IsTheSame(carb, h));
}
public void TestCalculateIsotopesnCarbono()
{
// RESULTS ACCORDING PAGE: http://www2.sisweb.com/mstools/isotope.htm
double[] massResults = { 120.000000, 121.003360, 122.006709 };
double[] abundResults = { 1.00, .108, 0.005 };
IMolecularFormula molFor = new MolecularFormula();
molFor.Add(builder.NewIsotope("C"), 10);
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.0010);
IsotopePattern isoPattern = isotopeGe.GetIsotopes(molFor);
Assert.AreEqual(3, isoPattern.Isotopes.Count);
Assert.AreEqual(massResults[0], isoPattern.Isotopes[0].Mass, 0.01);
Assert.AreEqual(massResults[1], isoPattern.Isotopes[1].Mass, 0.01);
Assert.AreEqual(massResults[2], isoPattern.Isotopes[2].Mass, 0.01);
Assert.AreEqual(abundResults[0], isoPattern.Isotopes[0].Intensity, 0.01);
Assert.AreEqual(abundResults[1], isoPattern.Isotopes[1].Intensity, 0.01);
Assert.AreEqual(abundResults[2], isoPattern.Isotopes[2].Intensity, 0.01);
}
public void TestCalculateIsotopesAllBromine()
{
// RESULTS ACCORDING PAGE: http://www2.sisweb.com/mstools/isotope.htm
double[] massResults = { 157.836669, 159.834630, 161.832580 };
double[] abundResults = { .512, 1.00, .487 };
IMolecularFormula molFor = new MolecularFormula();
molFor.Add(builder.NewIsotope("Br"));
molFor.Add(builder.NewIsotope("Br"));
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(.1);
IsotopePattern isoPattern = isotopeGe.GetIsotopes(molFor);
Assert.AreEqual(3, isoPattern.Isotopes.Count);
Assert.AreEqual(massResults[0], isoPattern.Isotopes[0].Mass, 0.01);
Assert.AreEqual(massResults[1], isoPattern.Isotopes[1].Mass, 0.01);
Assert.AreEqual(massResults[2], isoPattern.Isotopes[2].Mass, 0.01);
Assert.AreEqual(abundResults[0], isoPattern.Isotopes[0].Intensity, 0.01);
Assert.AreEqual(abundResults[1], isoPattern.Isotopes[1].Intensity, 0.01);
Assert.AreEqual(abundResults[2], isoPattern.Isotopes[2].Intensity, 0.01);
}
public void TestCalculateIsotopesIodemethylidyne()
{
// RESULTS ACCORDING PAGE: http://www2.sisweb.com/mstools/isotope.htm
var massResults = new[] { 138.904480, 139.907839 };
var abundResults = new[] { 1.00, .011 };
var molFor = new MolecularFormula();
molFor.Add(builder.NewIsotope("C"));
molFor.Add(builder.NewIsotope("I"));
Assert.AreEqual(2, molFor.IsotopesCount);
var isotopeGe = new IsotopePatternGenerator(.01);
var isoPattern = isotopeGe.GetIsotopes(molFor);
Assert.AreEqual(2, isoPattern.Isotopes.Count);
Assert.AreEqual(massResults[0], isoPattern.Isotopes[0].Mass, 0.01);
Assert.AreEqual(massResults[1], isoPattern.Isotopes[1].Mass, 0.01);
Assert.AreEqual(abundResults[0], isoPattern.Isotopes[0].Intensity, 0.01);
Assert.AreEqual(abundResults[1], isoPattern.Isotopes[1].Intensity, 0.01);
}