/// <summary>
/// Clear the isotope information from isotopes that are major (e.g.
/// <sup>12</sup>C, <sup>1</sup>H, etc).
/// </summary>
/// <param name="formula">the formula</param>
public static void ClearMajorIsotopes(IMolecularFormula formula)
{
var isotopesToRemove = new List <IIsotope>();
var isotopesToAdd = new List <Tuple <IIsotope, int> >();
foreach (var iso in formula.Isotopes.Where(n => IsMajor(n)))
{
var count = formula.GetCount(iso);
isotopesToRemove.Add(iso);
iso.MassNumber = null;
// may be immutable
var iso_ = iso;
if (iso_.MassNumber != null)
{
iso_ = formula.Builder.NewIsotope(iso_.Symbol);
}
iso_.ExactMass = null;
iso_.Abundance = null;
isotopesToAdd.Add(new Tuple <IIsotope, int>(iso_, count));
}
foreach (var isotope in isotopesToRemove)
{
formula.Remove(isotope);
}
foreach (var t in isotopesToAdd)
{
formula.Add(t.Item1, t.Item2);
}
}
public virtual void TestRemoveIsotope_IIsotope()
{
IMolecularFormula mf = Builder.NewMolecularFormula();
IIsotope carb = Builder.NewIsotope("C");
IIsotope flu = Builder.NewIsotope("F");
IIsotope h1 = Builder.NewIsotope("H");
mf.Add(carb);
mf.Add(flu);
mf.Add(h1, 3);
// remove the Fluorine
mf.Remove(flu);
Assert.AreEqual(2, mf.IsotopesCount);
}
