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 ChemicalFormulaGeneratorContainsFormula()
{
ChemicalFormulaGenerator generator = new ChemicalFormulaGenerator(new ChemicalFormula("H2O"));
List <ChemicalFormula> formulas = generator.AllFormulas().ToList();
ChemicalFormula ho = new ChemicalFormula("HO");
Assert.Contains(ho, formulas);
}
