pwiz::chemistry::Formula Class Reference

class to represent a chemical formula More...

#include <Chemistry.hpp>

List of all members.

Public Types
typedef std::map < Element::Type, int >	Map

Public Member Functions
	Formula (const std::string &formula="")
	formula string given by symbol/count pairs, e.g. water: "H2 O1" (whitespace optional)
	Formula (const char *formula)
	Formula (const Formula &formula)
const Formula &	operator= (const Formula &formula)
	~Formula ()
double	monoisotopicMass () const
double	molecularWeight () const
std::string	formula () const
int	operator[] (Element::Type e) const
	access to the Element's count in the formula
int &	operator[] (Element::Type e)
Map	data () const
Formula &	operator+= (const Formula &that)
Formula &	operator-= (const Formula &that)
Formula &	operator*= (int scalar)
bool	operator== (const Formula &that) const
	formulas are equal iff their elemental compositions are equal
bool	operator!= (const Formula &that) const

Private Attributes
boost::shared_ptr< Impl >	impl_

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Detailed Description

class to represent a chemical formula

Definition at line 133 of file Chemistry.hpp.

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Member Typedef Documentation

typedef std::map<Element::Type, int> pwiz::chemistry::Formula::Map

Definition at line 153 of file Chemistry.hpp.

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Constructor & Destructor Documentation

pwiz::chemistry::Formula::Formula

(

const std::string &

formula = ""

)

formula string given by symbol/count pairs, e.g. water: "H2 O1" (whitespace optional)

pwiz::chemistry::Formula::Formula

(

const char *

formula

)

pwiz::chemistry::Formula::Formula

(

const Formula &

formula

)

pwiz::chemistry::Formula::~Formula

(

)

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Member Function Documentation

const Formula& pwiz::chemistry::Formula::operator=

(

const Formula &

formula

)

double pwiz::chemistry::Formula::monoisotopicMass

(

)

const

Referenced by hasLowerMass(), modificationTest(), peptideTest(), printRecord(), test(), testFormula(), and testPolysiloxane().

double pwiz::chemistry::Formula::molecularWeight

(

)

const

Referenced by modificationTest(), peptideTest(), printRecord(), test(), testFormula(), and testPolysiloxane().

std::string pwiz::chemistry::Formula::formula

(

)

const

int pwiz::chemistry::Formula::operator[]

(

Element::Type

e

)

const

access to the Element's count in the formula

int& pwiz::chemistry::Formula::operator[]

(

Element::Type

e

)

Map pwiz::chemistry::Formula::data

(

)

const

Referenced by testFormula().

Formula& pwiz::chemistry::Formula::operator+=

(

const Formula &

that

)

Formula& pwiz::chemistry::Formula::operator-=

(

const Formula &

that

)

Formula& pwiz::chemistry::Formula::operator*=

(

int

scalar

)

bool pwiz::chemistry::Formula::operator==

(

const Formula &

that

)

const

formulas are equal iff their elemental compositions are equal

bool pwiz::chemistry::Formula::operator!=

(

const Formula &

that

)

const

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Member Data Documentation

boost::shared_ptr<Impl> pwiz::chemistry::Formula::impl_

private

Definition at line 166 of file Chemistry.hpp.

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The documentation for this class was generated from the following file:

• /Users/parag/_Research/pwiz/svn/trunk/pwiz/pwiz/utility/chemistry/Chemistry.hpp