Element Class Reference

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...

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=()

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