private static void ChemicalFormulaGeneratorExample()
{
//// Create a generator with formula bounds. In this case, every formula needs to have at least H2 but no more than C4H2
//ChemicalFormulaGenerator generator = new ChemicalFormulaGenerator(new ChemicalFormula("H2"), new ChemicalFormula("C4H2"));
//var formulas = generator.FromMass(0, 100).ToList();
//foreach (var formula in formulas)
//{
// WriteFormulaToConsole(formula);
//}
//Console.WriteLine("Unique Formulas: " + formulas.Count);
// Create a generator with formula bounds. In this case, every formula needs to have at least H2 but no more than C4H2
ChemicalFormulaGenerator generator = new ChemicalFormulaGenerator(new ChemicalFormula("C10000N1000H1000O1000"));
DoubleRange range = DoubleRange.FromPPM(new ChemicalFormula("C62H54N42O24").MonoisotopicMass, 0.1);
double mass = range.Mean;
int count = 0;
foreach (var formula in generator.FromMass(range).Validate())
{
Console.WriteLine("{0,-15} {1:F10} {2,-5:G5} ppm", formula, formula.MonoisotopicMass,
Tolerance.GetTolerance(formula.MonoisotopicMass, mass, ToleranceUnit.PPM));
count++;
}
Console.WriteLine("Unique Formulas: " + count);
}
public void GetTolerancePPMPositive()
{
double value = Tolerance.GetTolerance(500.001, 500.0, ToleranceUnit.PPM);
Assert.AreEqual(1.9999999999527063, value);
}
public void GetToleranceDaNegative()
{
double value = Tolerance.GetTolerance(5, 10, ToleranceUnit.DA);
Assert.AreEqual(-5, value);
}
public void GetToleranceDaZero()
{
double value = Tolerance.GetTolerance(10, 10, ToleranceUnit.DA);
Assert.AreEqual(0, value);
}
public void GetToleranceDaPositive()
{
double value = Tolerance.GetTolerance(10, 5, ToleranceUnit.DA);
Assert.AreEqual(5, value);
}