gcu::FormulaResidue Class Reference

#include <formula.h>

Inheritance diagram for gcu::FormulaResidue:

gcu::FormulaElt

List of all members.

Public Member Functions

 FormulaResidue (Residue const *res, char const *symbol, int Z)
virtual ~FormulaResidue ()
std::string Markup ()
std::string Text ()
void BuildRawFormula (std::map< int, int > &raw)
int GetValence ()
int GetZ (void)

Public Attributes

Residue const * residue
std::string Symbol


Detailed Description

class FormulaResidue gcu/formula.h

Definition at line 233 of file formula.h.


Constructor & Destructor Documentation

gcu::FormulaResidue::FormulaResidue ( Residue const *  res,
char const *  symbol,
int  Z 
)

Parameters:
res a gcu::Residue.
symbol the atoms group symbol
Z the atomic number of the element with the same symbol or 0.

virtual gcu::FormulaResidue::~FormulaResidue (  )  [virtual]

The destructor.


Member Function Documentation

std::string gcu::FormulaResidue::Markup (  )  [virtual]

Returns:
the string representation of the element as a markup.

Reimplemented from gcu::FormulaElt.

std::string gcu::FormulaResidue::Text (  )  [virtual]

Returns:
the string representation of the element as raw text.

Reimplemented from gcu::FormulaElt.

void gcu::FormulaResidue::BuildRawFormula ( std::map< int, int > &  raw  )  [virtual]

Parameters:
raw where to put the result
Adds the number of atoms of each element to the map taking the stoichiometry coefficient into account.

Implements gcu::FormulaElt.

int gcu::FormulaResidue::GetValence (  )  [virtual]

Returns:
the (most probable) valence of the element.

Implements gcu::FormulaElt.

gcu::FormulaResidue::GetZ ( void   )  [inline]

Returns:
the atomic number of the element with the same symbol or 0.

Definition at line 276 of file formula.h.


Member Data Documentation

The gcu::Residue correponding to the found symbol.

Definition at line 268 of file formula.h.

The symbol of the atoms group.

Definition at line 272 of file formula.h.


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

Generated on Sat Nov 15 10:13:35 2008 for The Gnome Chemistry Utils by  doxygen 1.5.6