gcu::Formula Class Reference

#include <gcu/formula.h>

Public Member Functions
	Formula (std::string entry, FormulaParseMode mode=GCU_FORMULA_PARSE_GUESS) throw (parse_error)
virtual	~Formula ()
char const *	GetMarkup ()
std::map< int, int > &	GetRawFormula ()
char const *	GetRawMarkup ()
void	SetFormula (std::string entry) throw (parse_error)
void	Clear ()
DimensionalValue	GetMolecularWeight (bool &artificial)
void	CalculateIsotopicPattern (IsotopicPattern &pattern)
std::list< FormulaElt * > const &	GetElements () const
void	SetParseMode (FormulaParseMode val)
FormulaParseMode	GetParseMode (void) const
FormulaParseMode &	GetRefParseMode (void)

Detailed Description

This class interprets a chemical formula provided as a string and make some calculations using it. Currently, it is able to calculate the raw formula, the molecular weight and the isotopic pattern.

Definition at line 288 of file formula.h.

Constructor & Destructor Documentation

gcu::Formula::Formula	(	std::string	entry,
		FormulaParseMode	mode = GCU_FORMULA_PARSE_GUESS
	)		throw (parse_error)

Parameters

entry,:	the formula to parse as a string.
mode,:	the way ambiguous symbols shoud be interpreted. The constructor will emit a parse_error exception. if it cannot parse the given formula.

virtual gcu::Formula::~Formula ( )

virtual

The destructor.

Member Function Documentation

void gcu::Formula::CalculateIsotopicPattern

(

IsotopicPattern &

pattern

)

Parameters

pattern,:

the IsotopicPattern to be filled This method evaluates the isotopic pattern and fills the pattern parameter with the calculated data.

void gcu::Formula::Clear

(

)

Clears all data.

std::list<FormulaElt *> const& gcu::Formula::GetElements ( ) const

inline

Returns the parsed formula as a list of elements.

Definition at line 343 of file formula.h.

char const* gcu::Formula::GetMarkup

(

)

Returns

the original formula as a pango markup.

DimensionalValue gcu::Formula::GetMolecularWeight

(

bool &

artificial

)

Parameters

artificial,:

will be true if the formula contains an artificial element (with no natural isotope).

Returns

the molecular weight corresponding to the formula.

gcu::Formula::GetParseMode ( void  ) const

inline

Returns

the current parse mode.

Definition at line 371 of file formula.h.

std::map<int,int>& gcu::Formula::GetRawFormula

(

)

Returns

the raw formula as a map of atoms numbers indexed by atomic number Z.

char const* gcu::Formula::GetRawMarkup

(

)

Returns

the raw formula as a pango markup.

gcu::Formula::GetRefParseMode ( void  )

inline

Returns

the current parse mode as a reference.

Definition at line 371 of file formula.h.

void gcu::Formula::SetFormula

(

std::string

entry

)

throw (parse_error)

Parameters

entry,:

the formula to parse as a string. Calls Formula::Clear before parsing the new formula. The method will emit a parse_error exception if it cannot parse the given formula.

gcu::Formula::SetParseMode ( FormulaParseMode  ParseMode )

inline

Parameters

ParseMode

the new FormulaParseMode.

Sets the way ambiguous symbols are interpreted.

Definition at line 371 of file formula.h.

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

• formula.h