Element Class Reference

Representation of an element. More...

#include <OpenMS/CHEMISTRY/Element.h>

Collaboration diagram for Element:

Public Member Functions
Constructor and Destructors
	Element ()
	default constructor
	Element (const Element &element)
	copy constructor
	Element (const std::string &name, const std::string &symbol, unsigned int atomic_number, double average_weight, double mono_weight, const IsotopeDistribution &isotopes)
	detailed constructor
virtual	~Element ()
	destructor
Accessors
void	setAtomicNumber (unsigned int atomic_number)
	sets unique atomic number
unsigned int	getAtomicNumber () const
	returns the unique atomic number
void	setAverageWeight (double weight)
	sets the average weight of the element
double	getAverageWeight () const
	returns the average weight of the element
void	setMonoWeight (double weight)
	sets the mono isotopic weight of the element
double	getMonoWeight () const
	returns the mono isotopic weight of the element
void	setIsotopeDistribution (const IsotopeDistribution &isotopes)
	sets the isotope distribution of the element
const IsotopeDistribution &	getIsotopeDistribution () const
	returns the isotope distribution of the element
void	setName (const std::string &name)
	set the name of the element
const std::string &	getName () const
	returns the name of the element
void	setSymbol (const std::string &symbol)
	sets symbol of the element
const std::string &	getSymbol () const
	returns symbol of the element
Assignment
Element &	operator= (const Element &element)
	assignment operator

Predicates
std::string	name_
	name of the element
std::string	symbol_
	symbol of the element
unsigned int	atomic_number_
	atomic number of the element
double	average_weight_
	average weight over all isotopes
double	mono_weight_
	mono isotopic weight of the most frequent isotope
IsotopeDistribution	isotopes_
	distribution of the isotopes (mass and natural frequency)
bool	operator== (const Element &element) const
	equality operator
bool	operator!= (const Element &element) const
	inequality operator
bool	operator< (const Element &element) const
	less operator
std::ostream &	operator<< (std::ostream &os, const Element &element)
	writes the element to an output stream

Detailed Description

Representation of an element.

This contains information on an element and its isotopes, including a common name, atomic symbol and mass/abundance of its isotopes.

Constructor & Destructor Documentation

Element() [1/3]

Element

(

)

default constructor

Element() [2/3]

Element

(

const Element &

element

)

copy constructor

Element() [3/3]

Element	(	const std::string &	name,
		const std::string &	symbol,
		unsigned int	atomic_number,
		double	average_weight,
		double	mono_weight,
		const IsotopeDistribution &	isotopes
	)

detailed constructor

~Element()

virtual ~Element ( )

virtual

destructor

Member Function Documentation

getAtomicNumber()

unsigned int 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 std::string & getName

(

)

const

returns the name of the element

getSymbol()

const std::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

(

unsigned int

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

setMonoWeight()

void setMonoWeight

(

double

weight

)

sets the mono isotopic weight of the element

setName()

void setName

(

const std::string &

name

)

set the name of the element

setSymbol()

void setSymbol

(

const std::string &

symbol

)

sets symbol of the element

Friends And Related Symbol Documentation

operator<<

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

friend

writes the element to an output stream

Member Data Documentation

atomic_number_

unsigned int 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 (mass and natural frequency)

mono_weight_

double mono_weight_

protected

mono isotopic weight of the most frequent isotope

name_

std::string name_

protected

name of the element

symbol_

std::string symbol_

protected

symbol of the element