CreateSpectrumProcessor Class Reference
[NMR spectra and related classes]

Processor creates peaklist_. More...

#include <createSpectrumProcessor.h>

Inheritance diagram for CreateSpectrumProcessor:

List of all members.

Public Member Functions
Constructors and Destructors
	CreateSpectrumProcessor () throw (Exception::FileNotFound, Exception::ParseError)
	Default Constructor.
virtual	~CreateSpectrumProcessor () throw ()
	Destructor.
Processor related methods
virtual void	init (const String &filename="NMR/StandardSpectrum.ini") throw (Exception::ParseError, Exception::FileNotFound)
	Init method.
virtual bool	start () throw ()
	Start method.
virtual Processor::Result	operator() (Composite &atom) throw ()
	Application method.
const PeakList1D &	getPeakList () const
	Returns a reference to peaklist_.
Accessors
void	setWidth (float width) throw ()
float	getWidth () const throw ()
void	setAtomAveraging (bool flag=true) throw ()
bool	getAtomAveraging () const throw ()
void	setAtomIgnoring (bool flag=true) throw ()
bool	getAtomIgnoring () const throw ()
void	setExpression (const String &expression) throw ()
const String &	getExpression () const throw ()
Static Public Attributes
const String	IGNORE_SECTION_NAME
	Name of the section containing ignored atoms in the config file.
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 atomīs chemical shift will create a new peak. Thist peakīs atomlist_ will contain the corresponding atom.

---

Constructor & Destructor Documentation

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

const PeakList1D& CreateSpectrumProcessor::getPeakList (   )  const

Returns a reference to peaklist_.

virtual void CreateSpectrumProcessor::init (  const String &  filename = "NMR/StandardSpectrum.ini"  )  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 Processor::Result CreateSpectrumProcessor::operator() (  Composite &  atom  )  throw () [virtual]

Application method. Reimplemented from UnaryProcessor< Composite >.

virtual bool CreateSpectrumProcessor::start (   )  throw () [virtual]

Start method. Reimplemented from ShiftModule.