ChargePair Class Reference [Datastructures]

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>

List of all members.

Public Member Functions
virtual bool	operator== (const ChargePair &i) const
	Equality operator.
virtual bool	operator!= (const ChargePair &i) const
	Equality operator.
Constructors and destructor
	ChargePair ()
	Default constructor.
	ChargePair (const Size &index0, const Size &index1, const Int &charge0, const Int &charge1, const Compomer &compomer, const DoubleReal &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 ()
	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.
DoubleReal	getMassDiff () const
	Returns the mass difference.
void	setMassDiff (DoubleReal mass_diff)
	Sets the mass difference.
DoubleReal	getEdgeScore () const
	Returns the ILP edge score.
void	setEdgeScore (DoubleReal score)
	Sets the ILP edge score.
bool	isActive () const
	is this pair realized?
void	setActive (const bool active)
Protected Attributes
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.
DoubleReal	mass_diff_
	mass difference (after explanation by compomer)
DoubleReal	score_
	Score of this edge used in ILP.
bool	is_active_
	was this pair realized by ILP?

---

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

(

)

[inline]

Default constructor.

ChargePair	(	const Size &	index0,
		const Size &	index1,
		const Int &	charge0,
		const Int &	charge1,
		const Compomer &	compomer,
		const DoubleReal &	mass_diff,
		const bool	active
	)			[inline]

Constructor from map index, element index and Feature.

ChargePair

(

const ChargePair &

rhs

)

[inline]

Copy constructor.

virtual ~ChargePair

(

)

[inline, virtual]

Destructor.

---

Member Function Documentation

Int getCharge

(

UInt

pairID

)

const [inline]

Returns the charge (for element 0 or 1).

const Compomer& getCompomer

(

)

const [inline]

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

DoubleReal getEdgeScore

(

)

const [inline]

Returns the ILP edge score.

Size getElementIndex

(

UInt

pairID

)

const [inline]

Returns the element index (for element 0 or 1).

DoubleReal getMassDiff

(

)

const [inline]

Returns the mass difference.

bool isActive

(

)

const [inline]

is this pair realized?

virtual bool operator!=

(

const ChargePair &

i

)

const [inline, virtual]

Equality operator.

ChargePair& operator=

(

const ChargePair &

rhs

)

[inline]

Assignment operator.

References ChargePair::compomer_, ChargePair::feature0_charge_, ChargePair::feature0_index_, ChargePair::feature1_charge_, ChargePair::feature1_index_, ChargePair::is_active_, ChargePair::mass_diff_, and ChargePair::score_.

virtual bool operator==

(

const ChargePair &

i

)

const [inline, virtual]

Equality operator.

References ChargePair::compomer_, ChargePair::feature0_charge_, ChargePair::feature0_index_, ChargePair::feature1_charge_, ChargePair::feature1_index_, ChargePair::is_active_, and ChargePair::mass_diff_.

void setActive

(

const bool

active

)

[inline]

void setCharge	(	UInt	pairID,
		Int	e
	)			[inline]

Set the charge (for element 0 or 1).

void setCompomer

(

const Compomer &

compomer

)

[inline]

Set the compomer id.

void setEdgeScore

(

DoubleReal

score

)

[inline]

Sets the ILP edge score.

void setElementIndex	(	UInt	pairID,
		Size	e
	)			[inline]

Set the element index (for element 0 or 1).

void setMassDiff

(

DoubleReal

mass_diff

)

[inline]

Sets the mass difference.

---

Member Data Documentation

Compomer compomer_ [protected]

Compomer that explains the mass difference.

Referenced by ChargePair::operator=(), and ChargePair::operator==().

Int feature0_charge_ [protected]

Assumed charge of the first feature.

Referenced by ChargePair::operator=(), and ChargePair::operator==().

Size feature0_index_ [protected]

Int of the first element within the FeatureMap.

Referenced by ChargePair::operator=(), and ChargePair::operator==().

Int feature1_charge_ [protected]

Assumed charge of the second feature.

Referenced by ChargePair::operator=(), and ChargePair::operator==().

Size feature1_index_ [protected]

Int of the second element within the FeatureMap.

Referenced by ChargePair::operator=(), and ChargePair::operator==().

bool is_active_ [protected]

was this pair realized by ILP?

Referenced by ChargePair::operator=(), and ChargePair::operator==().

DoubleReal mass_diff_ [protected]

mass difference (after explanation by compomer)

Referenced by ChargePair::operator=(), and ChargePair::operator==().

DoubleReal score_ [protected]

Score of this edge used in ILP.

Referenced by ChargePair::operator=().