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

#include <BALL/NMR/createSpectrumProcessor.h>

Inheritance diagram for BALL::CreateSpectrumProcessor:

List of all members.

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.

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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

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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:

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

Reimplemented from BALL::ShiftModule.

virtual Processor::Result BALL::CreateSpectrumProcessor::operator()

(

Composite &

atom

)

[virtual]

Application method.

Reimplemented from BALL::UnaryProcessor< Composite >.

void BALL::CreateSpectrumProcessor::setAtomAveraging

(

bool

flag = true

)

void BALL::CreateSpectrumProcessor::setAtomIgnoring

(

bool

flag = true

)

void BALL::CreateSpectrumProcessor::setExpression

(

const String &

expression

)

void BALL::CreateSpectrumProcessor::setWidth

(

float

width

)

virtual bool BALL::CreateSpectrumProcessor::start

(

)

[virtual]

Start method.

Reimplemented from BALL::ShiftModule.

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Member Data Documentation

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

Name of the section containing averaged atoms in the config file.

vector<vector<String> > BALL::CreateSpectrumProcessor::equivalency_atoms_ [protected]

vector<String> BALL::CreateSpectrumProcessor::equivalency_residues_ [protected]

Expression BALL::CreateSpectrumProcessor::expression_ [protected]

StringHashSet BALL::CreateSpectrumProcessor::ignore_atoms_ [protected]

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

Name of the section containing ignored atoms in the config file.

Constants

PeakList1D BALL::CreateSpectrumProcessor::peaklist_ [protected]

bool BALL::CreateSpectrumProcessor::use_averaging_ [protected]

bool BALL::CreateSpectrumProcessor::use_ignore_table_ [protected]

float BALL::CreateSpectrumProcessor::width_ [protected]