internal static void ConvertElementTableToFormula(
ref clsElementIsotopes elemental_isotope_composition,
Hashtable elementCounts, out DeconToolsV2.MolecularFormula formula)
{
var elements = elementCounts.Keys.GetEnumerator();
formula = new DeconToolsV2.MolecularFormula();
while (elements.MoveNext())
{
// Get the next element symbol in the table
var element = (string)elements.Current;
// Put it in a character array
var count = (int)elementCounts[element];
// find the index of the element in the AtomicInformation
var index = elemental_isotope_composition.GetElementIndex(element);
if (index == -1)
{
throw new ApplicationException(string.Concat("Unknown element ", element));
}
var atomic_count = new DeconToolsV2.AtomicCount(index, count);
var mono_mass =
elemental_isotope_composition.ElementalIsotopesList[index].Isotopes[0].Mass * count;
var avg_mass = elemental_isotope_composition.ElementalIsotopesList[index].AverageMass *
count;
formula.AddAtomicCount(atomic_count, mono_mass, avg_mass);
}
}
public void AddAtomicCount(AtomicCount cnt, double monoMass, double avgMass)
{
var numElements = ElementalComposition.Count;
for (var elemNum = 0; elemNum < numElements; elemNum++)
{
if (ElementalComposition[elemNum].Index == cnt.Index)
{
ElementalComposition[elemNum].NumCopies += cnt.NumCopies;
MonoisotopicMass += monoMass;
AverageMass += avgMass;
TotalAtomCount += cnt.NumCopies;
return;
}
}
ElementalComposition.Add(cnt);
MonoisotopicMass += monoMass;
AverageMass += avgMass;
TotalAtomCount += cnt.NumCopies;
}
public AtomicCount(AtomicCount ac)
{
Index = ac.Index;
NumCopies = ac.NumCopies;
}