| OpenMS 2.5.0

Public Types | Public Member Functions | Friends | List of all members
Adduct Class Reference

`#include <OpenMS/DATASTRUCTURES/Adduct.h>`

## Public Types

typedef std::vector< Adduct > | AdductsType

## Public Member Functions

| Adduct ()
| Default C'tor. More...
| Adduct (Int charge)
| C'tor with initial charge. More...
| Adduct (Int charge, Int amount, double singleMass, String formula, double log_prob, double rt_shift, const String label="")
| C'tor for all members. More...
Adduct | operator* (const Int m) const
| Increase amount of this adduct by factor. More...
Adduct | operator+ (const Adduct &rhs)
| Add two adducts amount if they are equal (defined by equal formula) More...
void | operator+= (const Adduct &rhs)
| Add other adducts amount to *this (equal formula required!) More...

## Friends

std::ostream & | operator<< (std::ostream &os, const Adduct &a)
| Print the contents of an Adduct to a stream. More...
bool | operator== (const Adduct &a, const Adduct &b)
| Comparator. More...
Int | charge_
| usually +1 More...
Int | amount_
| number of entities More...
double | singleMass_
| mass of a single entity More...
double | log_prob_
| log probability of observing a single entity of this adduct More...
String | formula_
| chemical formula (parsable by EmpiricalFormula) More...
double | rt_shift_
| RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling) More...
String | label_
| Label for this adduct (can be used to indicate heavy labels) More...
const Int & | getCharge () const
void | setCharge (const Int &charge)
const Int & | getAmount () const
void | setAmount (const Int &amount)
const double & | getSingleMass () const
void | setSingleMass (const double &singleMass)
const double & | getLogProb () const
void | setLogProb (const double &log_prob)
const String & | getFormula () const
void | setFormula (const String &formula)
const double & | getRTShift () const
const String & | getLabel () const
String | checkFormula_ (const String &formula)

## Member Typedef Documentation

## ◆ AdductsType

typedef std::vector<Adduct> AdductsType

## Constructor & Destructor Documentation

## ◆ Adduct() [1/3]

Adduct | ( |  | ) |

Default C'tor.

## ◆ Adduct() [2/3]

Adduct | ( | Int | charge | ) |

C'tor with initial charge.

## ◆ Adduct() [3/3]

Adduct | ( | Int | charge,
|  | Int | amount,
|  | double | singleMass,
|  | String | formula,
|  | double | log_prob,
|  | double | rt_shift,
|  | const String | label = `""`
| ) |  |

C'tor for all members.

## Member Function Documentation

## ◆ checkFormula_()

String checkFormula_ | ( | const String & | formula | ) |

private

## ◆ getAmount()

const Int& getAmount | ( |  | ) | const

## ◆ getCharge()

const Int& getCharge | ( |  | ) | const

## ◆ getFormula()

const String& getFormula | ( |  | ) | const

## ◆ getLabel()

const String& getLabel | ( |  | ) | const

## ◆ getLogProb()

const double& getLogProb | ( |  | ) | const

## ◆ getRTShift()

const double& getRTShift | ( |  | ) | const

## ◆ getSingleMass()

const double& getSingleMass | ( |  | ) | const

## ◆ operator*()

Adduct operator* | ( | const Int | m | ) | const

Increase amount of this adduct by factor.

Parameters

  m |

## ◆ operator+()

Adduct operator+ | ( | const Adduct & | rhs | ) |

Add two adducts amount if they are equal (defined by equal formula)

## ◆ operator+=()

void operator+= | ( | const Adduct & | rhs | ) |

Add other adducts amount to *this (equal formula required!)

## ◆ setAmount()

void setAmount | ( | const Int & | amount | ) |

## ◆ setCharge()

void setCharge | ( | const Int & | charge | ) |

## ◆ setFormula()

void setFormula | ( | const String & | formula | ) |

## ◆ setLogProb()

void setLogProb | ( | const double & | log_prob | ) |

## ◆ setSingleMass()

void setSingleMass | ( | const double & | singleMass | ) |

## Friends And Related Function Documentation

## ◆ operator<<

std::ostream& operator<< | ( | std::ostream & | os,
|  | const Adduct & | a
| ) |  |

friend

Print the contents of an Adduct to a stream.

## ◆ operator==

bool operator== | ( | const Adduct & | a,
|  | const Adduct & | b
| ) |  |

friend

Comparator.

## Member Data Documentation

## ◆ amount_

Int amount_

private

number of entities

## ◆ charge_

Int charge_

private

usually +1

## ◆ formula_

String formula_

private

chemical formula (parsable by EmpiricalFormula)

## ◆ label_

String label_

private

Label for this adduct (can be used to indicate heavy labels)

## ◆ log_prob_

double log_prob_

private

log probability of observing a single entity of this adduct

## ◆ rt_shift_

double rt_shift_

private

RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)

## ◆ singleMass_

double singleMass_

private

mass of a single entity