cSummaryFormula Class Reference

The representation of a summary formula. More...

#include <cSummaryFormula.h>

Public Member Functions
	cSummaryFormula ()
	The constructor.
	cSummaryFormula (string &formula, bool partial=false)
	The constructor. More...
void	clear ()
	Clear the structure.
void	setFormula (const string &formula, bool partial=false)
	Set the formula. More...
string	getSummary ()
	Get the summary formula as a string. More...
string	getFancySummary (int charge)
	Get the fancy summary formula as a string. More...
bool	isPartial ()
	Check if the formula is incomplete or not. More...
void	setPartial (bool partial)
	Set the formula as partial. More...
void	addFormula (string &formula, bool remove=false)
	Add a formula to the existing one. More...
void	setFromMap (map< string, int > &atoms, bool partial)
	Set the string formula from a map of atoms. More...
bool	isValid (string &errormessage)
	Check the syntax of a chemical formula. More...
bool	isEmpty ()
	Check if the formula is empty. More...
bool	hasAllElementsPositive ()
	Check if the formula has the numbers of all elements positive. More...
double	getMass ()
	Get mass of the formula. More...
cPeaksList	getIsotopePattern (double fwhm, int charge, bool positive, int maxchangedatoms, bool writedescription)
	Get a theoretical isotope pattern of the formula. More...
void	store (ofstream &os)
	Store the structure into an output stream. More...
void	load (ifstream &is)
	Load the structure from an input stream. More...
bool	equals (cSummaryFormula &secondformula)
	Check if the object equals to another object. More...

Detailed Description

The representation of a summary formula.

Constructor & Destructor Documentation

cSummaryFormula()

cSummaryFormula::cSummaryFormula	(	string &	formula,
		bool	partial = false
	)

The constructor.

Parameters

formula	a chemical formula
partial	true when the formula is incomplete

Member Function Documentation

addFormula()

void cSummaryFormula::addFormula	(	string &	formula,
		bool	remove = false
	)

Add a formula to the existing one.

Parameters

formula	a chemical formula
remove	if true then the formula is removed; if false then the formula is added

equals()

bool cSummaryFormula::equals

(

cSummaryFormula &

secondformula

)

Check if the object equals to another object.

Parameters

secondformula

object for comparison

Return values

bool	true if the objects are equals

getFancySummary()

string cSummaryFormula::getFancySummary

(

int

charge

)

Get the fancy summary formula as a string.

Parameters

charge

peak charge

Return values

string

formula as a string

getIsotopePattern()

cPeaksList cSummaryFormula::getIsotopePattern	(	double	fwhm,
		int	charge,
		bool	positive,
		int	maxchangedatoms,
		bool	writedescription
	)

Get a theoretical isotope pattern of the formula.

Parameters

fwhm	FWHM
charge	charge
positive	true if the charge is positive charge, false if the charge is negative
maxchangedatoms	maximum number of atoms of an element which are replaced with isotopic variants
writedescription	if true then string descriptions of peaks are filled

Return values

cPeaksList

isotopic pattern of the formula

getMass()

double cSummaryFormula::getMass

(

)

Get mass of the formula.

Return values

double

mass of the formula

getSummary()

string cSummaryFormula::getSummary

(

)

Get the summary formula as a string.

Return values

string

formula as a string

hasAllElementsPositive()

bool cSummaryFormula::hasAllElementsPositive

(

)

Check if the formula has the numbers of all elements positive.

Return values

bool	true if the formula has the numbers of all elements positive

isEmpty()

bool cSummaryFormula::isEmpty

(

)

Check if the formula is empty.

Return values

bool	true if the formula is empty; false otherwise

isPartial()

bool cSummaryFormula::isPartial

(

)

Check if the formula is incomplete or not.

Return values

bool	true when the formula is incomplete, false when the formula is complete

isValid()

bool cSummaryFormula::isValid

(

string &

errormessage

)

Check the syntax of a chemical formula.

Parameters

errormessage

an error message if formula is invalid

Return values

bool	true when formula is valid

load()

void cSummaryFormula::load

(

ifstream &

is

)

Load the structure from an input stream.

Parameters

is	an input stream

setFormula()

void cSummaryFormula::setFormula	(	const string &	formula,
		bool	partial = false
	)

Set the formula.

Parameters

formula	a chemical formula
partial	true when the formula is incomplete

setFromMap()

void cSummaryFormula::setFromMap	(	map< string, int > &	atoms,
		bool	partial
	)

Set the string formula from a map of atoms.

Parameters

atoms	an input map of atoms
partial	true if the formula is incomplete

setPartial()

void cSummaryFormula::setPartial

(

bool

partial

)

Set the formula as partial.

Parameters

partial

true if the formula is incomplete

store()

void cSummaryFormula::store

(

ofstream &

os

)

Store the structure into an output stream.

Parameters

os	an output stream

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

• core/cSummaryFormula.h
• core/cSummaryFormula.cpp