| OpenMS 2.5.0

Public Member Functions | Protected Attributes | List of all members
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>`

## 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 double &mass_diff, const bool active)
| Constructor from map index, element index and Feature. More...
| ChargePair (const ChargePair &rhs)
| Copy constructor. More...
ChargePair & | operator= (const ChargePair &rhs)
| Assignment operator. More...
virtual | ~ChargePair ()=default
| 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 Compomer & | getCompomer () const
| Returns the Id of the compomer that explains the mass difference. More...
void | setCompomer (const Compomer &compomer)
| Set the compomer id. More...
double | getMassDiff () const
| Returns the mass difference. More...
void | setMassDiff (double mass_diff)
| Sets the mass difference. More...
double | getEdgeScore () const
| Returns the ILP edge score. More...
void | setEdgeScore (double 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...
double | mass_diff_
| mass difference (after explanation by compomer) More...
double | 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() [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 | ( |  | ) |

virtual default

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.

## ◆ 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.

## 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.

## ◆ 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.

## ◆ 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.