// Helper function for PrecursorIonFormula and PrecursorNeutralFormula
private void GetPrecursorFormulaAndAdduct(out Adduct adduct, out string formula)
{
if (IsSmallMolecule())
{
formula = (DocNode.CustomMolecule.Formula ?? string.Empty);
adduct = DocNode.PrecursorAdduct;
}
else
{
PeptideDocNode parent = DataSchema.Document.FindNode(IdentityPath.Parent) as PeptideDocNode;
if (parent == null)
{
adduct = Util.Adduct.EMPTY;
formula = String.Empty;
return;
}
var molecule = RefinementSettings.ConvertToSmallMolecule(
RefinementSettings.ConvertToSmallMoleculesMode.formulas, SrmDocument, parent, out adduct,
DocNode.TransitionGroup.PrecursorAdduct.AdductCharge, DocNode.TransitionGroup.LabelType);
formula = molecule.Formula ?? string.Empty;
}
}
