ChargePair Class Reference

Representation of a (putative) link between two Features, which stem from the same compound but have different charge (including different adduct ions (H+, Na+, ..) More...

#include <OpenMS/DATASTRUCTURES/ChargePair.h>

Collaboration diagram for ChargePair:

Constructors and destructor
Size	feature0_index_
	Int of the first element within the FeatureMap.
Size	feature1_index_
	Int of the second element within the FeatureMap.
Int	feature0_charge_
	Assumed charge of the first feature.
Int	feature1_charge_
	Assumed charge of the second feature.
Compomer	compomer_
	Compomer that explains the mass difference.
double	mass_diff_
	mass difference (after explanation by compomer)
double	score_
	Score of this edge used in ILP.
bool	is_active_
	was this pair realized by ILP?
Int	feature0_mol_multiplier_
	Molecular multiplier for first feature (1=monomer, 2=dimer, etc.)
Int	feature1_mol_multiplier_
	Molecular multiplier for second feature.
	ChargePair ()
	Default constructor.
	ChargePair (const Size &index0, const Size &index1, const Int &charge0, const Int &charge1, const Compomer &compomer, const double &mass_diff, const bool active)
	Constructor from map index, element index and Feature.
	ChargePair (const ChargePair &rhs)
	Copy constructor.
ChargePair &	operator= (const ChargePair &rhs)
	Assignment operator.
virtual	~ChargePair ()=default
	Destructor.
Int	getCharge (UInt pairID) const
	Returns the charge (for element 0 or 1)
void	setCharge (UInt pairID, Int e)
	Set the charge (for element 0 or 1)
Size	getElementIndex (UInt pairID) const
	Returns the element index (for element 0 or 1)
void	setElementIndex (UInt pairID, Size e)
	Set the element index (for element 0 or 1)
const Compomer &	getCompomer () const
	Returns the Id of the compomer that explains the mass difference.
void	setCompomer (const Compomer &compomer)
	Set the compomer id.
double	getMassDiff () const
	Returns the mass difference.
void	setMassDiff (double mass_diff)
	Sets the mass difference.
double	getEdgeScore () const
	Returns the ILP edge score.
void	setEdgeScore (double score)
	Sets the ILP edge score.
bool	isActive () const
	is this pair realized?
void	setActive (const bool active)
Int	getMolMultiplier (UInt pairID) const
	Returns the molecular multiplier (for element 0 or 1). Default is 1 (monomer).
void	setMolMultiplier (UInt pairID, Int m)
	Set the molecular multiplier (for element 0 or 1). 1=monomer, 2=dimer, etc.
virtual bool	operator== (const ChargePair &i) const
	Equality operator.
virtual bool	operator!= (const ChargePair &i) const
	Equality operator.

Detailed Description

Representation of a (putative) link between two Features, which stem from the same compound but have different charge (including different adduct ions (H+, Na+, ..)

A ChargePair represents an edge between two Features and specifies their respective charge and adducts, so that when decharged they can be explained as stemming from the same compound.

Constructor & Destructor Documentation

ChargePair() [1/3]

ChargePair

(

)

Default constructor.

ChargePair() [2/3]

ChargePair	(	const Size &	index0,
		const Size &	index1,
		const Int &	charge0,
		const Int &	charge1,
		const Compomer &	compomer,
		const double &	mass_diff,
		const bool	active
	)

Constructor from map index, element index and Feature.

ChargePair() [3/3]

ChargePair

(

const ChargePair &

rhs

)

Copy constructor.

~ChargePair()

virtual ~ChargePair ( )

virtualdefault

Destructor.

Member Function Documentation

getCharge()

Int getCharge

(

UInt

pairID

)

const

Returns the charge (for element 0 or 1)

getCompomer()

const Compomer & getCompomer

(

)

const

Returns the Id of the compomer that explains the mass difference.

getEdgeScore()

double getEdgeScore

(

)

const

Returns the ILP edge score.

getElementIndex()

Size getElementIndex

(

UInt

pairID

)

const

Returns the element index (for element 0 or 1)

getMassDiff()

double getMassDiff

(

)

const

Returns the mass difference.

getMolMultiplier()

Int getMolMultiplier

(

UInt

pairID

)

const

Returns the molecular multiplier (for element 0 or 1). Default is 1 (monomer).

isActive()

bool isActive

(

)

const

is this pair realized?

operator!=()

virtual bool operator!= ( const ChargePair &  i ) const

virtual

Equality operator.

operator=()

ChargePair & operator=

(

const ChargePair &

rhs

)

Assignment operator.

operator==()

virtual bool operator== ( const ChargePair &  i ) const

virtual

Equality operator.

setActive()

void setActive

(

const bool

active

)

setCharge()

void setCharge	(	UInt	pairID,
		Int	e
	)

Set the charge (for element 0 or 1)

setCompomer()

void setCompomer

(

const Compomer &

compomer

)

Set the compomer id.

setEdgeScore()

void setEdgeScore

(

double

score

)

Sets the ILP edge score.

setElementIndex()

void setElementIndex	(	UInt	pairID,
		Size	e
	)

Set the element index (for element 0 or 1)

setMassDiff()

void setMassDiff

(

double

mass_diff

)

Sets the mass difference.

setMolMultiplier()

void setMolMultiplier	(	UInt	pairID,
		Int	m
	)

Set the molecular multiplier (for element 0 or 1). 1=monomer, 2=dimer, etc.

Member Data Documentation

compomer_

Compomer compomer_

protected

Compomer that explains the mass difference.

feature0_charge_

Int feature0_charge_

protected

Assumed charge of the first feature.

feature0_index_

Size feature0_index_

protected

Int of the first element within the FeatureMap.

feature0_mol_multiplier_

Int feature0_mol_multiplier_

protected

Molecular multiplier for first feature (1=monomer, 2=dimer, etc.)

feature1_charge_

Int feature1_charge_

protected

Assumed charge of the second feature.

feature1_index_

Size feature1_index_

protected

Int of the second element within the FeatureMap.

feature1_mol_multiplier_

Int feature1_mol_multiplier_

protected

Molecular multiplier for second feature.

is_active_

bool is_active_

protected

was this pair realized by ILP?

mass_diff_

double mass_diff_

protected

mass difference (after explanation by compomer)

score_

double score_

protected

Score of this edge used in ILP.