The Gnome Chemistry Utils 0.13.3
Public Member Functions
gcu::Formula Class Reference

#include <gcu/formula.h>

List of all members.

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
FormulaParseModeGetRefParseMode (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:
ParseModethe new FormulaParseMode.

Sets the way ambiguous symbols are interpreted.

Definition at line 371 of file formula.h.


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