MoleculeParser Class Reference

#include <moleculeparser.h>

Inheritance diagram for MoleculeParser:

Public Member Functions
	MoleculeParser (const QList< Element * > &list)
	MoleculeParser (const QString &_str)
virtual	~MoleculeParser ()
QSet< QString >	aliasList ()
bool	weight (const QString &_moleculeString, double *_resultMass, ElementCountMap *_resultMap)
Public Member Functions inherited from Parser
	Parser ()
	Parser (const QString &_str)
virtual	~Parser ()
float	floatVal () const
int	intVal () const
int	nextChar () const
int	nextToken () const
void	start (const QString &_str)

Protected Member Functions
virtual int	getNextToken ()
Protected Member Functions inherited from Parser
int	getNextChar ()
int	skipWhitespace ()

Additional Inherited Members
Protected Attributes inherited from Parser
double	m_floatVal
int	m_intVal
int	m_nextToken
Static Protected Attributes inherited from Parser
static const int	FLOAT_TOKEN = 258
static const int	INT_TOKEN = 257

Detailed Description

Parse molecule formulas.

Usage:

MoleculeParser  parser;
QString         chemical_formula = "C2H5OH";
double          weight;

if (parser.weight(chemical_formula, &weight))
  cout << "Weight of " << chemical_formula << " = " << weight << ".\n";
else
  cout << "Parse error\n";

If a short form of a compound is specified, it will be expanded. Example :- EtOH -> (C2H5OH)

MoleculeParser  parser;
QString         chemical_formula = "EtOH";
double          weight;

if (parser.weight(chemical_formula, &weight))
  cout << "Weight of " << chemical_formula << " = " << weight << ".\n";
else
  cout << "Parse error\n";

Author

Inge Wallin

Kashyap R Puranik

Definition at line 182 of file moleculeparser.h.

Constructor & Destructor Documentation

MoleculeParser::MoleculeParser

(

const QList< Element * > &

list

)

Parameters

list	This list of chemical elements will be used internally for searching and matching with searched strings Constructor

Definition at line 100 of file moleculeparser.cpp.

MoleculeParser::MoleculeParser

(

const QString &

_str

)

Constructor.

Parameters

_str	Parser::start the parsing with _str

Definition at line 108 of file moleculeparser.cpp.

MoleculeParser::~MoleculeParser ( )

virtual

Destructor.

Definition at line 115 of file moleculeparser.cpp.

Member Function Documentation

QSet< QString > MoleculeParser::aliasList

(

)

Definition at line 166 of file moleculeparser.cpp.

int MoleculeParser::getNextToken ( )

protectedvirtual

Extends the standard tokenizer in Parser::getNextToken().

Reimplemented from Parser.

Definition at line 263 of file moleculeparser.cpp.

bool MoleculeParser::weight	(	const QString &	_moleculeString,
		double *	_resultMass,
		ElementCountMap *	_resultMap
	)

Try to parse the molecule molecule and get the weight of it.

The calculated weight is stored in _result.

Parameters

_moleculeString
_resultMass
_resultMap

Returns

whether the parsing was successful or not

Definition at line 130 of file moleculeparser.cpp.

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

• moleculeparser.h
• moleculeparser.cpp