BALL::ShiftModel2D Class Reference

#include <BALL/NMR/shiftModel2D.h>

Inheritance diagram for BALL::ShiftModel2D:

Public Types
Type definitions
enum	SPECTRUM_TYPE {   HSQC_NH = 1, HSQC_CH, COSY_HH, COSY_CH,   TOCSY_HH, TOCSY_CH, TOCSY_NH }

Public Member Functions
Constructors and Destructors
	ShiftModel2D ()
	ShiftModel2D (const String &filename, SPECTRUM_TYPE st, bool compute_shifts=true)
	ShiftModel2D (const String &filename, SPECTRUM_TYPE st, Vector2 origin, Vector2 dimension, Vector2 spacing, bool compute_shifts=true)
	ShiftModel2D (const ShiftModel2D &model)
virtual	~ShiftModel2D ()
void	clear ()
Accessors
void	setFilename (const String &filename) throw (Exception::FileNotFound)
const String &	getFilename () const
const Parameters &	getParameters () const
const std::vector< Peak2D > &	getPeaks () const
void	setPeaks (std::vector< Peak2D > peaks)
const Vector2 &	getOrigin () const
void	setOrigin (const Vector2 &origin)
const Vector2 &	getDimension () const
void	setDimension (const Vector2 &dimension)
const Vector2 &	getSpacing () const
void	setSystem (System *system)
const System *	getSystem () const
void	operator>> (Spectrum2D &spectrum)
Predicates
bool	isValid () const
Processor related methods
bool	start ()
bool	finish ()
Processor::Result	operator() (Composite &composite)
Public Member Functions inherited from BALL::ShiftModule
	ShiftModule ()
	ShiftModule (Parameters &parameters, const String &name="")
	ShiftModule (const ShiftModule &module)
virtual	~ShiftModule ()
const ShiftModule &	operator= (const ShiftModule &module)
void	setName (const String &name)
const String &	getName () const
void	setParameters (Parameters &parameters)
const Parameters *	getParameters () const
virtual void	init ()
bool	isValid () const
Public Member Functions inherited from BALL::UnaryProcessor< Composite >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Protected Member Functions
bool	init_ () throw (Exception::FileNotFound)
void	createPeak_ (Atom *proton, Atom *atom, float peakwidth_proton, float peakwidth_atom)

Protected Attributes
std::vector< Peak2D >	peaks_
Vector2	origin_
Vector2	dimension_
Vector2	spacing_
SPECTRUM_TYPE	type_
Parameters	parameters_
System *	system_
bool	valid_
bool	compute_shifts_
	Flag for shift computation. More...
Protected Attributes inherited from BALL::ShiftModule
String	module_name_
Parameters *	parameters_
bool	valid_

Additional Inherited Members
Static Public Attributes inherited from BALL::ShiftModule
static const char *	PROPERTY__SHIFT
static const char *	PROPERTY__EXPERIMENTAL__SHIFT

Detailed Description

A class representing a complete parameterized 2D NMR shift model.

The model consists of peak list, a system, a spectrum type and parameters

Definition at line 19 of file shiftModel2D.h.

Member Enumeration Documentation

enum BALL::ShiftModel2D::SPECTRUM_TYPE

Enumerator
HSQC_NH
HSQC_CH
COSY_HH
COSY_CH
TOCSY_HH
TOCSY_CH
TOCSY_NH

Definition at line 30 of file shiftModel2D.h.

Constructor & Destructor Documentation

BALL::ShiftModel2D::ShiftModel2D

(

)

Default Constructor

BALL::ShiftModel2D::ShiftModel2D	(	const String &	filename,
		SPECTRUM_TYPE	st,
		bool	compute_shifts = true
	)

Detailed Constructor. If compute_shifts is set to false, we assume that the shifts have been previously assigned, and will use the properties as we find them in the system.

BALL::ShiftModel2D::ShiftModel2D	(	const String &	filename,
		SPECTRUM_TYPE	st,
		Vector2	origin,
		Vector2	dimension,
		Vector2	spacing,
		bool	compute_shifts = true
	)

Detailed Constructor. If compute_shifts is set to false, we assume that the shifts have been previously assigned, and will use the properties as we find them in the system.

BALL::ShiftModel2D::ShiftModel2D

(

const ShiftModel2D &

model

)

Copy constructor

virtual BALL::ShiftModel2D::~ShiftModel2D ( )

virtual

Destructor

Member Function Documentation

void BALL::ShiftModel2D::clear ( )

virtual

Clear method.

Reimplemented from BALL::ShiftModule.

void BALL::ShiftModel2D::createPeak_ ( Atom *  proton, Atom *  atom, float  peakwidth_proton, float  peakwidth_atom  )

protected

bool BALL::ShiftModel2D::finish ( )

virtual

Finish method

Reimplemented from BALL::ShiftModule.

const Vector2& BALL::ShiftModel2D::getDimension ( ) const

inline

Get the dimension

Definition at line 127 of file shiftModel2D.h.

const String& BALL::ShiftModel2D::getFilename ( ) const

inline

Return the parameter filename.

Definition at line 85 of file shiftModel2D.h.

const Vector2& BALL::ShiftModel2D::getOrigin ( ) const

inline

Get the origin

Definition at line 113 of file shiftModel2D.h.

const Parameters& BALL::ShiftModel2D::getParameters ( ) const

inline

Definition at line 92 of file shiftModel2D.h.

const std::vector<Peak2D>& BALL::ShiftModel2D::getPeaks ( ) const

inline

Get the peaks

Definition at line 99 of file shiftModel2D.h.

const Vector2& BALL::ShiftModel2D::getSpacing ( ) const

inline

Get the spacing

Definition at line 141 of file shiftModel2D.h.

const System* BALL::ShiftModel2D::getSystem ( ) const

inline

Return the system

Definition at line 156 of file shiftModel2D.h.

bool BALL::ShiftModel2D::init_ ( ) throw (Exception::FileNotFound)

protected

bool BALL::ShiftModel2D::isValid

(

)

const

Validity flag

Processor::Result BALL::ShiftModel2D::operator() ( Composite &  composite )

virtual

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

void BALL::ShiftModel2D::operator>>

(

Spectrum2D &

spectrum

)

void BALL::ShiftModel2D::setDimension ( const Vector2 &  dimension )

inline

Set the dimension

Definition at line 134 of file shiftModel2D.h.

void BALL::ShiftModel2D::setFilename

(

const String &

filename

)

throw (Exception::FileNotFound)

Set the parameter filename.

void BALL::ShiftModel2D::setOrigin ( const Vector2 &  origin )

inline

Set the origin

Definition at line 120 of file shiftModel2D.h.

void BALL::ShiftModel2D::setPeaks ( std::vector< Peak2D >  peaks )

inline

Set the peaks

Definition at line 106 of file shiftModel2D.h.

void BALL::ShiftModel2D::setSystem ( System *  system )

inline

Set the system

Definition at line 149 of file shiftModel2D.h.

bool BALL::ShiftModel2D::start ( )

virtual

Start method

Reimplemented from BALL::ShiftModule.

Member Data Documentation

bool BALL::ShiftModel2D::compute_shifts_

protected

Flag for shift computation.

Definition at line 237 of file shiftModel2D.h.

Vector2 BALL::ShiftModel2D::dimension_

protected

Definition at line 213 of file shiftModel2D.h.

Vector2 BALL::ShiftModel2D::origin_

protected

Definition at line 209 of file shiftModel2D.h.

Parameters BALL::ShiftModel2D::parameters_

protected

Definition at line 225 of file shiftModel2D.h.

std::vector<Peak2D> BALL::ShiftModel2D::peaks_

protected

Definition at line 205 of file shiftModel2D.h.

Vector2 BALL::ShiftModel2D::spacing_

protected

Definition at line 217 of file shiftModel2D.h.

System* BALL::ShiftModel2D::system_

protected

Definition at line 229 of file shiftModel2D.h.

SPECTRUM_TYPE BALL::ShiftModel2D::type_

protected

Definition at line 221 of file shiftModel2D.h.

bool BALL::ShiftModel2D::valid_

protected

Definition at line 234 of file shiftModel2D.h.