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

Processor creates peaklist_. More...

#include <createSpectrumProcessor.h>

Inheritance diagram for BALL::CreateSpectrumProcessor:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	CreateSpectrumProcessor () throw (Exception::FileNotFound, Exception::ParseError)
	Default Constructor.
virtual	~CreateSpectrumProcessor ()
	Destructor.
Processor related methods
virtual void	init ()
	Init method.
virtual void	init (const String &filename) throw (Exception::ParseError, Exception::FileNotFound)
	Init method.
virtual bool	start ()
	Start method.
virtual Processor::Result	operator() (Composite &atom)
	Application method.
const PeakList1D &	getPeakList () const
	Returns a reference to peaklist_.
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
	Constants.
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.

---

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

---

Member Function Documentation

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:

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

Reimplemented from BALL::ShiftModule.

---

Member Data Documentation

const String BALL::CreateSpectrumProcessor::IGNORE_SECTION_NAME [static]

Constants.

Name of the section containing ignored atoms in the config file