private void AddDistinctFormula(IsotopeContainer container, IMolecularFormula mf)
{
foreach (var curr in container.Formulas)
{
if (MolecularFormulaManipulator.Compare(curr, mf))
{
return;
}
}
container.AddFormula(mf);
}
/// <summary>
/// Calculates the mass and abundance of all isotopes generated by adding one
/// atom. Receives the periodic table element and calculate the isotopes, if
/// there exist a previous calculation, add these new isotopes. In the
/// process of adding the new isotopes, remove those that has an abundance
/// less than setup parameter minIntensity, and remove duplicated masses.
/// </summary>
/// <param name="additional">additional isotopes to 'multiple' the current pattern by</param>
/// <returns>the calculation was successful</returns>
private IsotopePattern CalculateAbundanceAndMass(IsotopePattern current, List <IsotopeContainer> additional)
{
if (additional == null || additional.Count == 0)
{
return(current);
}
var containers = new List <IsotopeContainer>();
// Verify if there is a previous calculation. If it exists, add the new
// isotopes
if (current == null)
{
current = new IsotopePattern();
foreach (var container in additional)
{
current.isotopes.Add(container);
}
}
else
{
foreach (var container in current.Isotopes)
{
foreach (IsotopeContainer other in additional)
{
var abundance = container.Intensity * other.Intensity * 0.01;
var mass = container.Mass + other.Mass;
// merge duplicates with some resolution
var existing = FindExisting(containers, mass, resolution);
if (existing != null)
{
var newIntensity = existing.Intensity + abundance;
// moving weighted avg
existing.Mass = (existing.Mass * existing.Intensity +
mass * abundance) / newIntensity;
existing.Intensity = newIntensity;
if (storeFormula)
{
foreach (var mf in container.Formulas)
{
AddDistinctFormula(existing, Union(mf, other.Formula));
}
}
continue;
}
// Filter isotopes too small
if (abundance > minAbundance)
{
var newcontainer = new IsotopeContainer(mass, abundance);
if (storeFormula)
{
foreach (var mf in container.Formulas)
{
newcontainer.AddFormula(Union(mf, other.Formula));
}
}
containers.Add(newcontainer);
}
}
}
current = new IsotopePattern();
foreach (var container in containers)
{
current.isotopes.Add(container);
}
}
return(current);
}