TheoreticalGlycanSpectrumGenerator::Fragment Struct Reference

One interpretation of a fragment, including its charge and attachment. More...

#include <OpenMS/CHEMISTRY/TheoreticalGlycanSpectrumGenerator.h>

Public Member Functions
double	getMZ () const
std::string	getAnnotation () const
	Serialize as an mzPAF named compound; throws InvalidParameter for an invalid name.

Public Attributes
IonType	ion_type = IonType::DIAGNOSTIC
Composition	composition
double	neutral_mass = 0.0
	Before protonation; includes any neutral loss.
Int	charge = 1
std::optional< Size >	attachment_position
	Zero-based peptide index.
std::string	attachment_residue
std::optional< Size >	root_cleavage
std::vector< Size >	branch_cleavages
std::string	name
	Nonempty uncharged name without whitespace, square brackets or NUL characters.

Detailed Description

One interpretation of a fragment, including its charge and attachment.

Member Function Documentation

getAnnotation()

std::string getAnnotation

(

)

const

Serialize as an mzPAF named compound; throws InvalidParameter for an invalid name.

getMZ()

double getMZ

(

)

const

Member Data Documentation

attachment_position

std::optional<Size> attachment_position

Zero-based peptide index.

attachment_residue

std::string attachment_residue

branch_cleavages

std::vector<Size> branch_cleavages

charge

Int charge = 1

composition

Composition composition

ion_type

IonType ion_type = IonType::DIAGNOSTIC

name

std::string name

Nonempty uncharged name without whitespace, square brackets or NUL characters.

neutral_mass

double neutral_mass = 0.0

Before protonation; includes any neutral loss.

root_cleavage

std::optional<Size> root_cleavage