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)
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.

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]

Return a pointer to the parameters

Reimplemented from BALL::ShiftModule.

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

Reimplemented from BALL::ShiftModule.

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]

Reimplemented from BALL::ShiftModule.

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]

Reimplemented from BALL::ShiftModule.

Definition at line 234 of file shiftModel2D.h.

BALL::ShiftModel2D Class Reference

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation