| OpenMS 2.5.0

Protected Attributes | Friends | List of all members
Element Class Reference
Chemistry

Representation of an element. More...

`#include <OpenMS/CHEMISTRY/Element.h>`

## Public Member Functions

Constructor and Destructors
| Element ()
| default constructor More...
| Element (const Element &element)
| copy constructor More...
| Element (const String &name, const String &symbol, UInt atomic_number, double average_weight, double mono_weight, const IsotopeDistribution &isotopes)
| detailed constructor More...
virtual | ~Element ()
| destructor More...
Accessors
void | setAtomicNumber (UInt atomic_number)
| sets unique atomic number More...
UInt | getAtomicNumber () const
| returns the unique atomic number More...
void | setAverageWeight (double weight)
| sets the average weight of the element More...
double | getAverageWeight () const
| returns the average weight of the element More...
void | setMonoWeight (double weight)
| sets the mono isotopic weight of the element More...
double | getMonoWeight () const
| returns the mono isotopic weight of the element More...
void | setIsotopeDistribution (const IsotopeDistribution &isotopes)
| sets the isotope distribution of the element More...
const IsotopeDistribution & | getIsotopeDistribution () const
| returns the isotope distribution of the element More...
void | setName (const String &name)
| set the name of the element More...
const String & | getName () const
| returns the name of the element More...
void | setSymbol (const String &symbol)
| sets symbol of the element More...
const String & | getSymbol () const
| returns symbol of the element More...
Assignment
Element & | operator= (const Element &element)
| assignment operator More...
Predicates
bool | operator== (const Element &element) const
| equality operator More...
bool | operator!= (const Element &element) const
| inequality operator More...
bool | operator< (const Element &element) const
| less operator More...

## Protected Attributes

String | name_
| name of the element More...
String | symbol_
| symbol of the element More...
UInt | atomic_number_
| atomic number of the element More...
double | average_weight_
| average weight over all isotopes More...
double | mono_weight_
| mono isotopic weight of the most frequent isotope More...
IsotopeDistribution | isotopes_
| distribution of the isotopes More...

## Friends

std::ostream & | operator<< (std::ostream &os, const Element &element)
| writes the element to an output stream More...

## Detailed Description

Representation of an element.

## Constructor & Destructor Documentation

## ◆ Element() [1/3]

Element | ( |  | ) |

default constructor

## ◆ Element() [2/3]

Element | ( | const Element & | element | ) |

copy constructor

## ◆ Element() [3/3]

Element | ( | const String & | name,
|  | const String & | symbol,
|  | UInt | atomic_number,
|  | double | average_weight,
|  | double | mono_weight,
|  | const IsotopeDistribution & | isotopes
| ) |  |

detailed constructor

## ◆ ~Element()

virtual ~Element | ( |  | ) |

virtual

destructor

## Member Function Documentation

## ◆ getAtomicNumber()

UInt getAtomicNumber | ( |  | ) | const

returns the unique atomic number

## ◆ getAverageWeight()

double getAverageWeight | ( |  | ) | const

returns the average weight of the element

## ◆ getIsotopeDistribution()

const IsotopeDistribution& getIsotopeDistribution | ( |  | ) | const

returns the isotope distribution of the element

## ◆ getMonoWeight()

double getMonoWeight | ( |  | ) | const

returns the mono isotopic weight of the element

## ◆ getName()

const String& getName | ( |  | ) | const

returns the name of the element

## ◆ getSymbol()

const String& getSymbol | ( |  | ) | const

returns symbol of the element

## ◆ operator!=()

bool operator!= | ( | const Element & | element | ) | const

inequality operator

## ◆ operator<()

bool operator< | ( | const Element & | element | ) | const

less operator

## ◆ operator=()

Element& operator= | ( | const Element & | element | ) |

assignment operator

## ◆ operator==()

bool operator== | ( | const Element & | element | ) | const

equality operator

## ◆ setAtomicNumber()

void setAtomicNumber | ( | UInt | atomic_number | ) |

sets unique atomic number

## ◆ setAverageWeight()

void setAverageWeight | ( | double | weight | ) |

sets the average weight of the element

## ◆ setIsotopeDistribution()

void setIsotopeDistribution | ( | const IsotopeDistribution & | isotopes | ) |

sets the isotope distribution of the element

Referenced by MetaProSIPDecomposition::calculateIsotopePatternsFor13CRange(), MetaProSIPDecomposition::calculateIsotopePatternsFor13CRangeOfAveraginePeptide(), MetaProSIPDecomposition::calculateIsotopePatternsFor15NRange(), MetaProSIPDecomposition::calculateIsotopePatternsFor15NRangeOfAveraginePeptide(), MetaProSIPDecomposition::calculateIsotopePatternsFor18ORange(), MetaProSIPDecomposition::calculateIsotopePatternsFor18ORangeOfAveraginePeptide(), MetaProSIPDecomposition::calculateIsotopePatternsFor2HRange(), and MetaProSIPDecomposition::calculateIsotopePatternsFor2HRangeOfAveraginePeptide().

## ◆ setMonoWeight()

void setMonoWeight | ( | double | weight | ) |

sets the mono isotopic weight of the element

## ◆ setName()

void setName | ( | const String & | name | ) |

set the name of the element

## ◆ setSymbol()

void setSymbol | ( | const String & | symbol | ) |

sets symbol of the element

## Friends And Related Function Documentation

## ◆ operator<<

std::ostream& operator<< | ( | std::ostream & | os,
|  | const Element & | element
| ) |  |

friend

writes the element to an output stream

## Member Data Documentation

## ◆ atomic_number_

UInt atomic_number_

protected

atomic number of the element

## ◆ average_weight_

double average_weight_

protected

average weight over all isotopes

## ◆ isotopes_

IsotopeDistribution isotopes_

protected

distribution of the isotopes

## ◆ mono_weight_

double mono_weight_

protected

mono isotopic weight of the most frequent isotope

## ◆ name_

String name_

protected

name of the element

## ◆ symbol_

String symbol_

protected

symbol of the element