Element Class Reference [Chemistry]

Representation of an element. More...

#include <OpenMS/CHEMISTRY/Element.h>

List of all members.

Public Member Functions
Constructor and Destructors
	Element ()
	default constructor
	Element (const Element &element)
	copy constructor
	Element (const String &name, const String &symbol, UInt atomic_number, DoubleReal average_weight, DoubleReal mono_weight, const IsotopeDistribution &isotopes)
	detailed constructor
virtual	~Element ()
	destructor
Accessors
void	setAtomicNumber (UInt atomic_number)
	sets unique atomic number
UInt	getAtomicNumber () const
	returns the unique atomic number
void	setAverageWeight (DoubleReal weight)
	sets the average weight of the element
DoubleReal	getAverageWeight () const
	returns the average weight of the element
void	setMonoWeight (DoubleReal weight)
	sets the mono isotopic weight of the element
DoubleReal	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 String &name)
	set the name of the element
const String &	getName () const
	returns the name of the element
void	setSymbol (const String &symbol)
	sets symbol of the element
const String &	getSymbol () const
	returns symbol of the element
Assignment
Element &	operator= (const Element &element)
	assignment operator
Predicates
bool	operator== (const Element &element) const
	equality operator
bool	operator!= (const Element &element) const
	inequality operator
Protected Attributes
String	name_
	name of the element
String	symbol_
	symbol of the element
UInt	atomic_number_
	atomic number of the element
DoubleReal	average_weight_
	average weight over all isotopes
DoubleReal	mono_weight_
	mono isotopic weight of the most frequent isotope
IsotopeDistribution	isotopes_
	distribution of the isotopes
Friends
std::ostream &	operator<< (std::ostream &os, const Element &element)
	writes the element to an output stream

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Detailed Description

Representation of an element.

---

Constructor & Destructor Documentation

Element

(

)

default constructor

Element

(

const Element &

element

)

copy constructor

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

detailed constructor

virtual ~Element

(

)

[virtual]

destructor

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Member Function Documentation

UInt getAtomicNumber

(

)

const

returns the unique atomic number

DoubleReal getAverageWeight

(

)

const

returns the average weight of the element

const IsotopeDistribution& getIsotopeDistribution

(

)

const

returns the isotope distribution of the element

DoubleReal getMonoWeight

(

)

const

returns the mono isotopic weight of the element

const String& getName

(

)

const

returns the name of the element

const String& getSymbol

(

)

const

returns symbol of the element

bool operator!=

(

const Element &

element

)

const

inequality operator

Element& operator=

(

const Element &

element

)

assignment operator

bool operator==

(

const Element &

element

)

const

equality operator

void setAtomicNumber

(

UInt

atomic_number

)

sets unique atomic number

void setAverageWeight

(

DoubleReal

weight

)

sets the average weight of the element

void setIsotopeDistribution

(

const IsotopeDistribution &

isotopes

)

sets the isotope distribution of the element

Referenced by FeatureFinderAlgorithmPicked< PeakType, FeatureType >::run().

void setMonoWeight

(

DoubleReal

weight

)

sets the mono isotopic weight of the element

void setName

(

const String &

name

)

set the name of the element

void setSymbol

(

const String &

symbol

)

sets symbol of the element

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Friends And Related Function Documentation

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

writes the element to an output stream

---

Member Data Documentation

UInt atomic_number_ [protected]

atomic number of the element

DoubleReal average_weight_ [protected]

average weight over all isotopes

IsotopeDistribution isotopes_ [protected]

distribution of the isotopes

DoubleReal mono_weight_ [protected]

mono isotopic weight of the most frequent isotope

String name_ [protected]

name of the element

String symbol_ [protected]

symbol of the element