Generates theoretical spectra for cross-linked peptides. More...

#include <OpenMS/CHEMISTRY/TheoreticalSpectrumGeneratorXLMS.h>

Inheritance diagram for TheoreticalSpectrumGeneratorXLMS:

Classes
struct	LossIndex

Constructors and Destructors
bool	add_b_ions_

bool	add_y_ions_

bool	add_a_ions_

bool	add_c_ions_

bool	add_x_ions_

bool	add_z_ions_

bool	add_first_prefix_ion_

bool	add_losses_

bool	add_metainfo_

bool	add_charges_

bool	add_isotopes_

bool	add_precursor_peaks_

bool	add_abundant_immonium_ions_

double	a_intensity_

double	b_intensity_

double	c_intensity_

double	x_intensity_

double	y_intensity_

double	z_intensity_

Int	max_isotope_

double	rel_loss_intensity_

double	pre_int_

double	pre_int_H2O_

double	pre_int_NH3_

bool	add_k_linked_ions_

std::map< String, LossIndex >	loss_db_

double	loss_H2O_ = 0

double	loss_NH3_ = 0

	TheoreticalSpectrumGeneratorXLMS ()
	default constructor More...

	TheoreticalSpectrumGeneratorXLMS (const TheoreticalSpectrumGeneratorXLMS &source)
	copy constructor More...

	~TheoreticalSpectrumGeneratorXLMS () override
	destructor More...

TheoreticalSpectrumGeneratorXLMS &	operator= (const TheoreticalSpectrumGeneratorXLMS &tsg)
	assignment operator More...

virtual void	getLinearIonSpectrum (PeakSpectrum &spectrum, AASequence &peptide, Size link_pos, bool frag_alpha, int charge=1, Size link_pos_2=0) const
	Generates fragment ions not containing the cross-linker for one peptide. More...

virtual void	getXLinkIonSpectrum (PeakSpectrum &spectrum, AASequence &peptide, Size link_pos, double precursor_mass, bool frag_alpha, int mincharge, int maxcharge, Size link_pos_2=0) const
	Generates fragment ions containing the cross-linker for one peptide. More...

virtual void	getXLinkIonSpectrum (PeakSpectrum &spectrum, OPXLDataStructs::ProteinProteinCrossLink &crosslink, bool frag_alpha, int mincharge, int maxcharge) const
	Generates fragment ions containing the cross-linker for a pair of peptides. More...

void	updateMembers_ () override
	overwrite More...

virtual void	addLinearPeaks_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, AASequence &peptide, Size link_pos, bool frag_alpha, Residue::ResidueType res_type, std::vector< LossIndex > &forward_losses, std::vector< LossIndex > &backward_losses, int charge=1, Size link_pos_2=0) const
	Adds cross-link-less ions of a specific ion type and charge to a spectrum and adds ion name and charge annotations to the DataArrays. More...

virtual void	addPeak_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, double pos, double intensity, Residue::ResidueType res_type, Size ion_index, int charge, String ion_type) const
	Adds a single peak to a spectrum and its charge and ion name to the given DataArrays. More...

virtual void	addPrecursorPeaks_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, double precursor_mass, int charge) const
	Adds precursor masses including neutral losses for the given charge and adds charge and ion name to the given DataArrays. More...

virtual void	addLinearIonLosses_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, double mono_weight, Residue::ResidueType res_type, Size frag_index, double intensity, int charge, String ion_type, LossIndex &losses) const
	Adds losses for a linear ion. More...

virtual void	addXLinkIonLosses_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, double mono_weight, double intensity, int charge, String ion_name, LossIndex &losses) const
	Adds losses for a cross-linked ion. More...

virtual void	addKLinkedIonPeaks_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, AASequence &peptide, Size link_pos, double precursor_mass, bool frag_alpha, int charge) const
	Adds one-residue-linked ion peaks, that are specific to XLMS. More...

virtual void	addXLinkIonPeaks_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, AASequence &peptide, Size link_pos, double precursor_mass, bool frag_alpha, Residue::ResidueType res_type, std::vector< LossIndex > &forward_losses, std::vector< LossIndex > &backward_losses, int charge, Size link_pos_2=0) const
	Adds cross-linked ions of a specific ion type and charge to a spectrum and adds ion name and charge annotations to the DataArrays. More...

virtual void	addXLinkIonPeaks_ (PeakSpectrum &spectrum, DataArrays::IntegerDataArray &charges, DataArrays::StringDataArray &ion_names, OPXLDataStructs::ProteinProteinCrossLink &crosslink, bool frag_alpha, Residue::ResidueType res_type, std::vector< LossIndex > &forward_losses, std::vector< LossIndex > &backward_losses, LossIndex &losses_peptide2, int charge) const
	Adds cross-linked ions of a specific ion type and charge to a spectrum and adds ion name and charge annotations to the DataArrays. More...

std::vector< LossIndex >	getForwardLosses_ (AASequence &peptide) const
	Calculates sets of possible neutral losses for each position in the given peptide. More...

std::vector< LossIndex >	getBackwardLosses_ (AASequence &peptide) const
	Calculates sets of possible neutral losses for each position in the given peptide. More...

Additional Inherited Members
Public Member Functions inherited from DefaultParamHandler
	DefaultParamHandler (const String &name)
	Constructor with name that is displayed in error messages. More...

	DefaultParamHandler (const DefaultParamHandler &rhs)
	Copy constructor. More...

virtual	~DefaultParamHandler ()
	Destructor. More...

virtual DefaultParamHandler &	operator= (const DefaultParamHandler &rhs)
	Assignment operator. More...

virtual bool	operator== (const DefaultParamHandler &rhs) const
	Equality operator. More...

void	setParameters (const Param &param)
	Sets the parameters. More...

const Param &	getParameters () const
	Non-mutable access to the parameters. More...

const Param &	getDefaults () const
	Non-mutable access to the default parameters. More...

const String &	getName () const
	Non-mutable access to the name. More...

void	setName (const String &name)
	Mutable access to the name. More...

const std::vector< String > &	getSubsections () const
	Non-mutable access to the registered subsections. More...

Protected Member Functions inherited from DefaultParamHandler
void	defaultsToParam_ ()
	Updates the parameters after the defaults have been set in the constructor. More...

Protected Attributes inherited from DefaultParamHandler
Param	param_
	Container for current parameters. More...

Param	defaults_
	Container for default parameters. This member should be filled in the constructor of derived classes! More...

std::vector< String >	subsections_
	Container for registered subsections. This member should be filled in the constructor of derived classes! More...

String	error_name_
	Name that is displayed in error messages during the parameter checking. More...

bool	check_defaults_
	If this member is set to false no checking if parameters in done;. More...

bool	warn_empty_defaults_
	If this member is set to false no warning is emitted when defaults are empty;. More...

Detailed Description

Generates theoretical spectra for cross-linked peptides.

The spectra this class generates are instances of the PeakSpectrum class. This class generates the same peak types as SimpleTSGXLMS and the interface is very similar, but it is more complex and slower. If the parameters add_metainfo and add_charges are set to true, it will generate a StringDataArray for String annotations of ion types and an IntegerDataArray for peak charges and add them to the DataArrays of the produced PeakSpectrum. The spectra from this class are mainly used for annotation of matched experimental spectra.

Class Documentation

◆ OpenMS::TheoreticalSpectrumGeneratorXLMS::LossIndex

struct OpenMS::TheoreticalSpectrumGeneratorXLMS::LossIndex

Class Members
bool	has_H2O_loss
bool	has_NH3_loss

Constructor & Destructor Documentation

◆ TheoreticalSpectrumGeneratorXLMS() [1/2]

TheoreticalSpectrumGeneratorXLMS ( )

default constructor

◆ TheoreticalSpectrumGeneratorXLMS() [2/2]

TheoreticalSpectrumGeneratorXLMS ( const TheoreticalSpectrumGeneratorXLMS & source )

copy constructor

◆ ~TheoreticalSpectrumGeneratorXLMS()

~TheoreticalSpectrumGeneratorXLMS ( )

override

destructor

Member Function Documentation

◆ addKLinkedIonPeaks_()

virtual void addKLinkedIonPeaks_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		AASequence &	peptide,
		Size	link_pos,
		double	precursor_mass,
		bool	frag_alpha,
		int	charge
	)		const

protectedvirtual

Adds one-residue-linked ion peaks, that are specific to XLMS.

These fragments consist of one whole peptide, the cross-linker and a part of the linked residue from the second peptide. The residue fragment on the linker is an internal ion from a y- and an a-fragmentation with the length of one residue. The function is called KLinked for now, but instead of K it is whatever the linker is attached to.

Parameters

spectrum	The spectrum to which the peaks are added
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
peptide	The fragmented peptide
link_pos	position of the linker on the fragmented peptide
precursor_mass	The mass of the whole cross-link candidate or the precursor mass of the experimental MS2 spectrum.
frag_alpha	True, if the fragmented peptide is the Alpha peptide. Used for ion-name annotation.
charge	The charge of the ion

◆ addLinearIonLosses_()

virtual void addLinearIonLosses_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		double	mono_weight,
		Residue::ResidueType	res_type,
		Size	frag_index,
		double	intensity,
		int	charge,
		String	ion_type,
		LossIndex &	losses
	)		const

protectedvirtual

Adds losses for a linear ion.

Parameters

spectrum	The spectrum to which the new peak is added
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
mono_weight	monoisotopic mass of the current ion
res_type	The ion type of the current ion
frag_index	The index of the ion (fragmentation position)
intensity
charge	The charge of the ion
ion_type	Another cross-linking specific ion-type
losses	a set of LossMasses with which to modify the current ion

◆ addLinearPeaks_()

virtual void addLinearPeaks_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		AASequence &	peptide,
		Size	link_pos,
		bool	frag_alpha,
		Residue::ResidueType	res_type,
		std::vector< LossIndex > &	forward_losses,
		std::vector< LossIndex > &	backward_losses,
		int	charge = `1`,
		Size	link_pos_2 = `0`
	)		const

protectedvirtual

Adds cross-link-less ions of a specific ion type and charge to a spectrum and adds ion name and charge annotations to the DataArrays.

Parameters

spectrum	The spectrum to which the new peaks are added. Does not have to be empty, the generated peaks will be pushed onto it.
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
peptide	The peptide to fragment
link_pos	The position of the cross-linker on the given peptide
frag_alpha	True, if the fragmented peptide is the Alpha peptide. Used for ion-name annotation.
res_type	The ion type of the added peaks
forward_losses	vector of sets of losses generated by getForwardLosses_
backward_losses	vector of sets of losses generated by getBackwardLosses_
charge	The charge of the added peaks
link_pos_2	A second position for the linker, in case it is a loop link

◆ addPeak_()

virtual void addPeak_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		double	pos,
		double	intensity,
		Residue::ResidueType	res_type,
		Size	ion_index,
		int	charge,
		String	ion_type
	)		const

protectedvirtual

Adds a single peak to a spectrum and its charge and ion name to the given DataArrays.

The ion_type is a string in this form: "alpha|xi", the first word can be either "alpha" or "beta" and indicates the fragmented peptide, the two letters at the end are either "ci" or "xi" for linear ion or cross-linked ion.

Parameters

spectrum	The spectrum to which the new peak is added
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
pos
intensity
res_type	The ion type of the added peak
ion_index	The index of the ion (fragmentation position)
charge	The charge of the ion
ion_type	Another cross-linking specific ion-type

◆ addPrecursorPeaks_()

virtual void addPrecursorPeaks_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		double	precursor_mass,
		int	charge
	)		const

protectedvirtual

Adds precursor masses including neutral losses for the given charge and adds charge and ion name to the given DataArrays.

Parameters

spectrum	The spectrum to which the peaks are added
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
precursor_mass	The mass of the uncharged precursor
charge	The charge of the precursor

◆ addXLinkIonLosses_()

virtual void addXLinkIonLosses_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		double	mono_weight,
		double	intensity,
		int	charge,
		String	ion_name,
		LossIndex &	losses
	)		const

protectedvirtual

Adds losses for a cross-linked ion.

Parameters

spectrum	The spectrum to which the new peak is added
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
mono_weight	monoisotopic mass of the current ion
res_type	The ion type of the current ion
frag_index	The index of the ion (fragmentation position)
intensity
charge	The charge of the ion
ion_type	Another cross-linking specific ion-type
losses	a set of LossMasses with which to modify the current ion

◆ addXLinkIonPeaks_() [1/2]

virtual void addXLinkIonPeaks_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		AASequence &	peptide,
		Size	link_pos,
		double	precursor_mass,
		bool	frag_alpha,
		Residue::ResidueType	res_type,
		std::vector< LossIndex > &	forward_losses,
		std::vector< LossIndex > &	backward_losses,
		int	charge,
		Size	link_pos_2 = `0`
	)		const

protectedvirtual

Adds cross-linked ions of a specific ion type and charge to a spectrum and adds ion name and charge annotations to the DataArrays.

This version of the function is for mono-links and loop-links.

Parameters

spectrum	The spectrum to which the new peaks are added. Does not have to be empty, the generated peaks will be pushed onto it.
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
peptide	The peptide to fragment
link_pos	The position of the cross-linker on the given peptide
precursor_mass	The mass of the whole cross-link candidate or the precursor mass of the experimental MS2 spectrum.
frag_alpha	True, if the fragmented peptide is the Alpha peptide. Used for ion-name annotation.
res_type	The ion type of the added peaks
forward_losses	vector of sets of losses generated by getForwardLosses_
backward_losses	vector of sets of losses generated by getBackwardLosses_
charge	The charge of the added peaks
link_pos_2	A second position for the linker, in case it is a loop link

◆ addXLinkIonPeaks_() [2/2]

virtual void addXLinkIonPeaks_	(	PeakSpectrum &	spectrum,
		DataArrays::IntegerDataArray &	charges,
		DataArrays::StringDataArray &	ion_names,
		OPXLDataStructs::ProteinProteinCrossLink &	crosslink,
		bool	frag_alpha,
		Residue::ResidueType	res_type,
		std::vector< LossIndex > &	forward_losses,
		std::vector< LossIndex > &	backward_losses,
		LossIndex &	losses_peptide2,
		int	charge
	)		const

protectedvirtual

Adds cross-linked ions of a specific ion type and charge to a spectrum and adds ion name and charge annotations to the DataArrays.

This version of the function is for cross-linked peptide pairs.

Parameters

spectrum	The spectrum to which the new peaks are added. Does not have to be empty, the generated peaks will be pushed onto it.
charges	A DataArray collecting the charges of the added peaks
ion_names	A DataArray collecting the ion names of the added peaks
crosslink	The ProteinProteinCrossLink to be fragmented
link_pos	The position of the cross-linker on the given peptide
precursor_mass	The mass of the whole cross-link candidate or the precursor mass of the experimental MS2 spectrum.
frag_alpha	True, if the fragmented peptide is the Alpha peptide. Used for ion-name annotation.
res_type	The ion type of the added peaks
forward_losses	vector of sets of losses generated by getForwardLosses_ for the fragmented peptide
backward_losses	vector of sets of losses generated by getBackwardLosses_ for the fragmented peptide
losses_peptide2	set of losses for the second, not fragmented peptide, e.g. last set from getForwardLosses_ for the second peptide
charge	The charge of the added peaks

◆ getBackwardLosses_()

std::vector< LossIndex > getBackwardLosses_ ( AASequence & peptide ) const

protected

Calculates sets of possible neutral losses for each position in the given peptide.

This function generates a vector of sets. Each set contains the possible neutral losses for a specific suffix of the peptide.

Parameters

peptide The peptide or ion for which to collect possible losses

◆ getForwardLosses_()

std::vector< LossIndex > getForwardLosses_ ( AASequence & peptide ) const

protected

Calculates sets of possible neutral losses for each position in the given peptide.

This function generates a vector of sets. Each set contains the possible neutral losses for a specific prefix of the peptide.

Parameters

peptide The peptide or ion for which to collect possible losses

◆ getLinearIonSpectrum()

virtual void getLinearIonSpectrum	(	PeakSpectrum &	spectrum,
		AASequence &	peptide,
		Size	link_pos,
		bool	frag_alpha,
		int	charge = `1`,
		Size	link_pos_2 = `0`
	)		const

virtual

Generates fragment ions not containing the cross-linker for one peptide.

B-ions are generated from the beginning of the peptide up to the first linked position, y-ions are generated from the second linked position up the end of the peptide. If link_pos_2 is 0, a mono-link or cross-link is assumed and the second position is the same as the first position. For a loop-link two different positions can be set and link_pos_2 must be larger than link_pos. The generated ion types and other additional settings are determined by the tool parameters.

Parameters

spectrum	The spectrum to which the new peaks are added. Does not have to be empty, the generated peaks will be pushed onto it.
peptide	The peptide to fragment
link_pos	The position of the cross-linker on the given peptide
frag_alpha	True, if the fragmented peptide is the Alpha peptide. Used for ion-name annotation.
charge	The maximal charge of the ions
link_pos_2	A second position for the linker, in case it is a loop link

◆ getXLinkIonSpectrum() [1/2]

virtual void getXLinkIonSpectrum	(	PeakSpectrum &	spectrum,
		AASequence &	peptide,
		Size	link_pos,
		double	precursor_mass,
		bool	frag_alpha,
		int	mincharge,
		int	maxcharge,
		Size	link_pos_2 = `0`
	)		const

virtual

Generates fragment ions containing the cross-linker for one peptide.

B-ions are generated from the first linked position up to the end of the peptide, y-ions are generated from the beginning of the peptide up to the second linked position. If link_pos_2 is 0, a mono-link or cross-link is assumed and the second position is the same as the first position. For a loop-link two different positions can be set and link_pos_2 must be larger than link_pos. Since in the case of a cross-link a whole second peptide is attached to the other side of the cross-link, a precursor mass for the two peptides and the linker is needed. In the case of a loop link the precursor mass is the mass of the only peptide and the linker. Although this function is more general, currently it is mainly used for loop-links and mono-links, because residues in the second, unknown peptide cannot be considered for possible neutral losses. The generated ion types and other additional settings are determined by the tool parameters.

Parameters

spectrum	The spectrum to which the new peaks are added. Does not have to be empty, the generated peaks will be pushed onto it.
peptide	The peptide to fragment
link_pos	The position of the cross-linker on the given peptide
precursor_mass	The mass of the whole cross-link candidate or the precursor mass of the experimental MS2 spectrum.
frag_alpha	True, if the fragmented peptide is the Alpha peptide. Used for ion-name annotation.
mincharge	The minimal charge of the ions
maxcharge	The maximal charge of the ions, it should be the precursor charge and is used to generate precursor ion peaks
link_pos_2	A second position for the linker, in case it is a loop link

◆ getXLinkIonSpectrum() [2/2]

virtual void getXLinkIonSpectrum	(	PeakSpectrum &	spectrum,
		OPXLDataStructs::ProteinProteinCrossLink &	crosslink,
		bool	frag_alpha,
		int	mincharge,
		int	maxcharge
	)		const

virtual

Generates fragment ions containing the cross-linker for a pair of peptides.

B-ions are generated from the first linked position up to the end of the peptide, y-ions are generated from the beginning of the peptide up to the second linked position. This function generates neutral loss ions by considering both linked peptides. Only one of the peptides, decided by @frag_alpha, is fragmented. This function is not suitable to generate fragments for mono-links or loop-links. This simplifies the function, but it has to be called twice to get all fragments of a peptide pair. The generated ion types and other additional settings are determined by the tool parameters.

Parameters

spectrum	The spectrum to which the new peaks are added. Does not have to be empty, the generated peaks will be pushed onto it.
crosslink	ProteinProteinCrossLink to be fragmented
link_pos	The position of the cross-linker on the given peptide
precursor_mass	The mass of the whole cross-link candidate or the precursor mass of the experimental MS2 spectrum.
frag_alpha	True, if the fragmented peptide is the Alpha peptide.
mincharge	The minimal charge of the ions
maxcharge	The maximal charge of the ions, it should be the precursor charge and is used to generate precursor ion peaks

◆ operator=()

TheoreticalSpectrumGeneratorXLMS& operator= ( const TheoreticalSpectrumGeneratorXLMS & tsg )

assignment operator

◆ updateMembers_()

void updateMembers_ ( )

overridevirtual

overwrite

Reimplemented from DefaultParamHandler.

Member Data Documentation

◆ a_intensity_

double a_intensity_

protected

◆ add_a_ions_

bool add_a_ions_

protected

◆ add_abundant_immonium_ions_

bool add_abundant_immonium_ions_

protected

◆ add_b_ions_

bool add_b_ions_

protected

◆ add_c_ions_

bool add_c_ions_

protected

◆ add_charges_

bool add_charges_

protected

◆ add_first_prefix_ion_

bool add_first_prefix_ion_

protected

◆ add_isotopes_

bool add_isotopes_

protected

◆ add_k_linked_ions_

bool add_k_linked_ions_

protected

◆ add_losses_

bool add_losses_

protected

◆ add_metainfo_

bool add_metainfo_

protected

◆ add_precursor_peaks_

bool add_precursor_peaks_

protected

◆ add_x_ions_

bool add_x_ions_

protected

◆ add_y_ions_

bool add_y_ions_

protected

◆ add_z_ions_

bool add_z_ions_

protected

◆ b_intensity_

double b_intensity_

protected

◆ c_intensity_

double c_intensity_

protected

◆ loss_db_

std::map< String, LossIndex > loss_db_

protected

◆ loss_H2O_

double loss_H2O_ = 0

protected

◆ loss_NH3_

double loss_NH3_ = 0

protected

◆ max_isotope_

Int max_isotope_

protected

◆ pre_int_

double pre_int_

protected

◆ pre_int_H2O_

double pre_int_H2O_

protected

◆ pre_int_NH3_

double pre_int_NH3_

protected

◆ rel_loss_intensity_

double rel_loss_intensity_

protected

◆ x_intensity_

double x_intensity_

protected

◆ y_intensity_

double y_intensity_

protected

◆ z_intensity_

double z_intensity_

protected

Classes

Constructors and Destructors

Additional Inherited Members

Detailed Description

Class Documentation

◆ OpenMS::TheoreticalSpectrumGeneratorXLMS::LossIndex

Constructor & Destructor Documentation

◆ TheoreticalSpectrumGeneratorXLMS() [1/2]

◆ TheoreticalSpectrumGeneratorXLMS() [2/2]

◆ ~TheoreticalSpectrumGeneratorXLMS()

Member Function Documentation

◆ addKLinkedIonPeaks_()

◆ addLinearIonLosses_()

◆ addLinearPeaks_()

◆ addPeak_()

◆ addPrecursorPeaks_()

◆ addXLinkIonLosses_()

◆ addXLinkIonPeaks_() [1/2]

◆ addXLinkIonPeaks_() [2/2]

◆ getBackwardLosses_()

◆ getForwardLosses_()

◆ getLinearIonSpectrum()

◆ getXLinkIonSpectrum() [1/2]

◆ getXLinkIonSpectrum() [2/2]

◆ operator=()

◆ updateMembers_()

Member Data Documentation

◆ a_intensity_

◆ add_a_ions_

◆ add_abundant_immonium_ions_

◆ add_b_ions_

◆ add_c_ions_

◆ add_charges_

◆ add_first_prefix_ion_

◆ add_isotopes_

◆ add_k_linked_ions_

◆ add_losses_

◆ add_metainfo_

◆ add_precursor_peaks_

◆ add_x_ions_

◆ add_y_ions_

◆ add_z_ions_

◆ b_intensity_

◆ c_intensity_

◆ loss_db_

◆ loss_H2O_

◆ loss_NH3_

◆ max_isotope_

◆ pre_int_

◆ pre_int_H2O_

◆ pre_int_NH3_

◆ rel_loss_intensity_

◆ x_intensity_

◆ y_intensity_

◆ z_intensity_