Adduct Class Reference

#include <OpenMS/DATASTRUCTURES/Adduct.h>

Collaboration diagram for Adduct:

Public Types
typedef std::vector< Adduct >	AdductsType

Public Member Functions
	Adduct ()
	Default C'tor.
	Adduct (Int charge)
	C'tor with initial charge.
	Adduct (Int charge, Int amount, double singleMass, const String &formula, double log_prob, double rt_shift, const String &label="")
	C'tor for all members.
Adduct	operator* (const Int m) const
	Increase amount of this adduct by factor.
Adduct	operator+ (const Adduct &rhs)
	Add two adducts amount if they are equal (defined by equal formula)
void	operator+= (const Adduct &rhs)
	Add other adducts amount to *this (equal formula required!)
const Int &	getCharge () const
void	setCharge (const Int &charge)
const Int &	getAmount () const
void	setAmount (const Int &amount)
const double &	getSingleMass () const
void	setSingleMass (const double &singleMass)
const double &	getLogProb () const
void	setLogProb (const double &log_prob)
const String &	getFormula () const
void	setFormula (const String &formula)
const double &	getRTShift () const
const String &	getLabel () const
String	toAdductString (const String &ion_string, const Int &charge)

Static Public Member Functions
static String	toAdductString (const String &ion_string, const Int &charge, Int mol_multiplier)
	Convert to adduct string with explicit multiplier (e.g., mol_multiplier=2 -> "[2M+H]+")

Private Member Functions
String	checkFormula_ (const String &formula)

Private Attributes
Int	charge_
	usually +1
Int	amount_
	number of entities
double	singleMass_
	mass of a single entity
double	log_prob_
	log probability of observing a single entity of this adduct
String	formula_
	chemical formula (parsable by EmpiricalFormula)
double	rt_shift_
	RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)
String	label_
	Label for this adduct (can be used to indicate heavy labels)

Friends
std::ostream &	operator<< (std::ostream &os, const Adduct &a)
	Print the contents of an Adduct to a stream.
bool	operator== (const Adduct &a, const Adduct &b)
	Comparator.

Member Typedef Documentation

AdductsType

typedef std::vector<Adduct> AdductsType

Constructor & Destructor Documentation

Adduct() [1/3]

Adduct

(

)

Default C'tor.

Adduct() [2/3]

Adduct

(

Int

charge

)

C'tor with initial charge.

Adduct() [3/3]

Adduct	(	Int	charge,
		Int	amount,
		double	singleMass,
		const String &	formula,
		double	log_prob,
		double	rt_shift,
		const String &	label = ""
	)

C'tor for all members.

Member Function Documentation

checkFormula_()

String checkFormula_ ( const String &  formula )

private

getAmount()

const Int & getAmount

(

)

const

getCharge()

const Int & getCharge

(

)

const

getFormula()

const String & getFormula

(

)

const

getLabel()

const String & getLabel

(

)

const

getLogProb()

const double & getLogProb

(

)

const

getRTShift()

const double & getRTShift

(

)

const

getSingleMass()

const double & getSingleMass

(

)

const

operator*()

Adduct operator*

(

const Int

m

)

const

Increase amount of this adduct by factor.

Parameters

[in]

m

operator+()

Adduct operator+

(

const Adduct &

rhs

)

Add two adducts amount if they are equal (defined by equal formula)

operator+=()

void operator+=

(

const Adduct &

rhs

)

Add other adducts amount to *this (equal formula required!)

setAmount()

void setAmount

(

const Int &

amount

)

setCharge()

void setCharge

(

const Int &

charge

)

setFormula()

void setFormula

(

const String &

formula

)

setLogProb()

void setLogProb

(

const double &

log_prob

)

setSingleMass()

void setSingleMass

(

const double &

singleMass

)

toAdductString() [1/2]

String toAdductString	(	const String &	ion_string,
		const Int &	charge
	)

toAdductString() [2/2]

static String toAdductString ( const String &  ion_string, const Int &  charge, Int  mol_multiplier  )

static

Convert to adduct string with explicit multiplier (e.g., mol_multiplier=2 -> "[2M+H]+")

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  os, const Adduct &  a  )

friend

Print the contents of an Adduct to a stream.

operator==

bool operator== ( const Adduct &  a, const Adduct &  b  )

friend

Comparator.

Member Data Documentation

amount_

Int amount_

private

number of entities

charge_

Int charge_

private

usually +1

formula_

String formula_

private

chemical formula (parsable by EmpiricalFormula)

label_

String label_

private

Label for this adduct (can be used to indicate heavy labels)

log_prob_

double log_prob_

private

log probability of observing a single entity of this adduct

rt_shift_

double rt_shift_

private

RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)

singleMass_

double singleMass_

private

mass of a single entity