public FragmentedMolecule GetSimplePrecursorMolecule() { if (_precursorMolecule == null) { var modifiedSequence = ModifiedSequence.GetModifiedSequence(Settings, Peptide.Sequence, ExplicitMods, LabelType) .SeverCrosslinks(); _precursorMolecule = FragmentedMolecule.EMPTY.ChangeModifiedSequence(modifiedSequence); } return(_precursorMolecule); }
public MoleculeMassOffset SubtractLosses(MoleculeMassOffset moleculeMassOffset, TransitionLosses transitionLosses) { if (transitionLosses == null) { return(moleculeMassOffset); } foreach (var loss in transitionLosses.Losses) { moleculeMassOffset = moleculeMassOffset.Minus(FragmentedMolecule.ToMoleculeMassOffset(loss.Loss)); } return(moleculeMassOffset); }