BALL::CreateSpectrumProcessor Class Reference
[NMR spectra and related classes]

#include <BALL/NMR/createSpectrumProcessor.h>

Inheritance diagram for BALL::CreateSpectrumProcessor:

Public Member Functions
Constructors and Destructors

	CreateSpectrumProcessor () throw (Exception::FileNotFound, Exception::ParseError)
virtual	~CreateSpectrumProcessor ()
Processor related methods

virtual void	init ()
virtual void	init (const String &filename) throw (Exception::ParseError, Exception::FileNotFound)
virtual bool	start ()
virtual Processor::Result	operator() (Composite &atom)
const PeakList1D &	getPeakList () const
Accessors

void	setWidth (float width)
float	getWidth () const
void	setAtomAveraging (bool flag=true)
bool	getAtomAveraging () const
void	setAtomIgnoring (bool flag=true)
bool	getAtomIgnoring () const
void	setExpression (const String &expression)
const String &	getExpression () const
Static Public Attributes


static const String	IGNORE_SECTION_NAME
	Name of the section containing ignored atoms in the config file.
static const String	AVERAGE_SECTION_NAME
	Name of the section containing averaged atoms in the config file.
Protected Attributes
PeakList1D	peaklist_
StringHashSet	ignore_atoms_
vector< String >	equivalency_residues_
vector< vector< String > >	equivalency_atoms_
float	width_
bool	use_averaging_
bool	use_ignore_table_
Expression	expression_

Detailed Description

Processor creates peaklist_. Each atom's chemical shift will create a new peak. This peak's atomlist_ will contain the corresponding atom.

Definition at line 47 of file createSpectrumProcessor.h.

Constructor & Destructor Documentation

BALL::CreateSpectrumProcessor::CreateSpectrumProcessor ( ) throw (Exception::FileNotFound, Exception::ParseError)

Default Constructor. Create a default instance of CreateSpectrumProcessor. Calls init to read default values from a configuration file, see init for details.

Exceptions:

	FileNotFound	if the INI file does not exist
	ParseError	if the contents of the file could not be parsed

virtual BALL::CreateSpectrumProcessor::~CreateSpectrumProcessor ( ) [virtual]

Destructor

Member Function Documentation

bool BALL::CreateSpectrumProcessor::getAtomAveraging ( ) const

bool BALL::CreateSpectrumProcessor::getAtomIgnoring ( ) const

const String& BALL::CreateSpectrumProcessor::getExpression ( ) const

const PeakList1D& BALL::CreateSpectrumProcessor::getPeakList ( ) const

Returns a reference to peaklist_.

float BALL::CreateSpectrumProcessor::getWidth ( ) const

virtual void BALL::CreateSpectrumProcessor::init ( const String & filename ) throw (Exception::ParseError, Exception::FileNotFound) [virtual]

Init method. Read the contents of a specified INI file containing information on ignored and averaged atoms. The default filename is NMR/StandardSpectrum.ini in the BALL data path.

Exceptions:

	FileNotFound	if the INI file does not exist
	ParseError	if the contents of the file could not be parsed

virtual void BALL::CreateSpectrumProcessor::init ( ) [virtual]

Init method. Read the contents of a specified INI file containing information on ignored and averaged atoms. The default filename is NMR/StandardSpectrum.ini in the BALL data path.

Exceptions: