public IPrecursorMassCalc GetPrecursorCalc(IsotopeLabelType labelType, ExplicitMods mods)
{
var precursorCalc = TryGetPrecursorCalc(labelType, mods);
if (precursorCalc == null)
{
// Try to track down this exception:
// https://skyline.gs.washington.edu/labkey/announcements/home/issues/exceptions/thread.view?entityId=217d79c8-9a84-1032-ae5f-da2025829168&_anchor=19667#row:19667
throw new InvalidDataException(
String.Format("unable to locate precursor calculator for isotope label type {0} and mods {1}", // Not L10N
labelType == null ? "(null)" : labelType.ToString(), // Not L10N
mods == null ? "(null)" : mods.ToString())); // Not L10N
}
return precursorCalc;
}
public double GetFragmentMass(IsotopeLabelType labelType, ExplicitMods mods,
Transition transition, IsotopeDistInfo isotopeDist)
{
// Return the singly protonated mass of the peptide fragment, or custom ion mass before electron removal
IFragmentMassCalc calc = GetFragmentCalc(labelType, mods);
if (calc == null && transition.IsCustom())
{
// Small molecules provide their own ion formula, just use the standard calculator
calc = GetDefaultFragmentCalc();
}
if (calc == null)
{
Assume.Fail(string.Format("Unable to locate fragment calculator for isotope label type {0} and mods {1}", // Not L10N
labelType == null ? "(null)" : labelType.ToString(), // Not L10N
mods == null ? "(null)" : mods.ToString())); // Not L10N
return 0; // Keep resharper happy
}
return calc.GetFragmentMass(transition, isotopeDist);
}