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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>

Public Member Functions

virtual bool operator== (const ChargePair &i) const
 Equality operator. More...
 
virtual bool operator!= (const ChargePair &i) const
 Equality operator. More...
 
Constructors and destructor
 ChargePair ()
 Default constructor. More...
 
 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. More...
 
 ChargePair (const ChargePair &rhs)
 Copy constructor. More...
 
ChargePairoperator= (const ChargePair &rhs)
 Assignment operator. More...
 
virtual ~ChargePair ()
 Destructor. More...
 
Int getCharge (UInt pairID) const
 Returns the charge (for element 0 or 1) More...
 
void setCharge (UInt pairID, Int e)
 Set the charge (for element 0 or 1) More...
 
Size getElementIndex (UInt pairID) const
 Returns the element index (for element 0 or 1) More...
 
void setElementIndex (UInt pairID, Size e)
 Set the element index (for element 0 or 1) More...
 
const CompomergetCompomer () const
 Returns the Id of the compomer that explains the mass difference. More...
 
void setCompomer (const Compomer &compomer)
 Set the compomer id. More...
 
DoubleReal getMassDiff () const
 Returns the mass difference. More...
 
void setMassDiff (DoubleReal mass_diff)
 Sets the mass difference. More...
 
DoubleReal getEdgeScore () const
 Returns the ILP edge score. More...
 
void setEdgeScore (DoubleReal score)
 Sets the ILP edge score. More...
 
bool isActive () const
 is this pair realized? More...
 
void setActive (const bool active)
 

Protected Attributes

Size feature0_index_
 Int of the first element within the FeatureMap. More...
 
Size feature1_index_
 Int of the second element within the FeatureMap. More...
 
Int feature0_charge_
 Assumed charge of the first feature. More...
 
Int feature1_charge_
 Assumed charge of the second feature. More...
 
Compomer compomer_
 Compomer that explains the mass difference. More...
 
DoubleReal mass_diff_
 mass difference (after explanation by compomer) More...
 
DoubleReal score_
 Score of this edge used in ILP. More...
 
bool is_active_
 was this pair realized by ILP? More...
 

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 ( )
inlinevirtual

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
inlinevirtual

Equality operator.

ChargePair& operator= ( const ChargePair rhs)
inline
virtual bool operator== ( const ChargePair i) const
inlinevirtual
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=().


OpenMS / TOPP release 1.11.1 Documentation generated on Thu Nov 14 2013 11:19:28 using doxygen 1.8.5