private int GetMassNumber(ILigand ligand)
{
var massNumber = ligand.LigandAtom.MassNumber;
if (massNumber != null)
{
return(massNumber.Value);
}
return(factory.GetMajorIsotope(ligand.LigandAtom.Symbol).MassNumber.Value);
}
/// <summary>
/// Gets the element rank for a given element symbol as given in Bremser's publication.
/// </summary>
/// <param name="symbol">The element symbol for which the rank is to be determined</param>
/// <returns>The element rank</returns>
private double GetElementRank(string symbol)
{
for (int f = 0; f < rankedSymbols.Length; f++)
{
if (string.Equals(rankedSymbols[f], symbol, StringComparison.Ordinal))
{
return(symbolRankings[f]);
}
}
IIsotope isotope = isotopeFac.GetMajorIsotope(symbol);
return((double)800000 - isotope.MassNumber ?? 0);
}
/// <summary>
/// Get the major isotope mass number for an element
/// </summary>
/// <param name="atomicNumber"></param>
/// <returns></returns>
public static int GetMajorIsotopeMassNumber(int atomicNumber)
{
int mass = 0;
IsotopeFactory factory = XMLIsotopeFactory.Instance;
IIsotope major = factory.GetMajorIsotope(atomicNumber);
if (major.MassNumber != null)
{
return((int)major.MassNumber);
}
else
{
return(0);
}
}
public void TestValidBromine()
{
var spectrum = new List <double[]>
{
new double[] { 157.8367, 51.399 },
new double[] { 159.8346, 100.00 },
new double[] { 161.8326, 48.639 }
};
var rule = new IsotopePatternRule();
var parameters = new object[2];
parameters[0] = spectrum;
parameters[1] = 0.001;
rule.Parameters = parameters;
var formula = new MolecularFormula();
formula.Add(ifac.GetMajorIsotope("C"), 2);
formula.Add(ifac.GetMajorIsotope("Br"), 2);
formula.Charge = 0;
Assert.AreEqual(0.0, rule.Validate(formula), 0.0001);
}
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);
}
