BALL::CreateSpectrumProcessor Class Reference

#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
Public Member Functions inherited from BALL::ShiftModule
	ShiftModule ()
	ShiftModule (Parameters &parameters, const String &name="")
	ShiftModule (const ShiftModule &module)
virtual	~ShiftModule ()
virtual void	clear ()
const ShiftModule &	operator= (const ShiftModule &module)
void	setName (const String &name)
const String &	getName () const
void	setParameters (Parameters &parameters)
const Parameters *	getParameters () const
virtual bool	finish ()
bool	isValid () const
Public Member Functions inherited from BALL::UnaryProcessor< Composite >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Static Public Attributes
static const String	IGNORE_SECTION_NAME
	Name of the section containing ignored atoms in the config file. More...
static const String	AVERAGE_SECTION_NAME
	Name of the section containing averaged atoms in the config file. More...
Static Public Attributes inherited from BALL::ShiftModule
static const char *	PROPERTY__SHIFT
static const char *	PROPERTY__EXPERIMENTAL__SHIFT

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_
Protected Attributes inherited from BALL::ShiftModule
String	module_name_
Parameters *	parameters_
bool	valid_

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result >
typedef Processor::Result	result_type
typedef Composite	argument_type
typedef Composite &	argument_reference
typedef const Composite &	const_argument_reference
typedef Composite *	argument_pointer
typedef const Composite *	const_argument_pointer

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 ( )

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 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 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.

Member Data Documentation

const String BALL::CreateSpectrumProcessor::AVERAGE_SECTION_NAME

static

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

Definition at line 60 of file createSpectrumProcessor.h.

vector<vector<String> > BALL::CreateSpectrumProcessor::equivalency_atoms_

protected

Definition at line 164 of file createSpectrumProcessor.h.

vector<String> BALL::CreateSpectrumProcessor::equivalency_residues_

protected

Definition at line 163 of file createSpectrumProcessor.h.

Expression BALL::CreateSpectrumProcessor::expression_

protected

Definition at line 168 of file createSpectrumProcessor.h.

StringHashSet BALL::CreateSpectrumProcessor::ignore_atoms_

protected

Definition at line 162 of file createSpectrumProcessor.h.

const String BALL::CreateSpectrumProcessor::IGNORE_SECTION_NAME

static

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

Constants

Definition at line 57 of file createSpectrumProcessor.h.

PeakList1D BALL::CreateSpectrumProcessor::peaklist_

protected

Definition at line 161 of file createSpectrumProcessor.h.

bool BALL::CreateSpectrumProcessor::use_averaging_

protected

Definition at line 166 of file createSpectrumProcessor.h.

bool BALL::CreateSpectrumProcessor::use_ignore_table_

protected

Definition at line 167 of file createSpectrumProcessor.h.

float BALL::CreateSpectrumProcessor::width_

protected

Definition at line 165 of file createSpectrumProcessor.h.