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 Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer

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)
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
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 ()

Processor related methods
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.
bool	start ()
bool	finish ()
Processor::Result	operator() (Composite &composite)
bool	init_ ()
void	createPeak_ (Atom *proton, Atom *atom, float peakwidth_proton, float peakwidth_atom)

Additional Inherited Members
Static Public Attributes inherited from BALL::ShiftModule
static const char *	PROPERTY__SHIFT
static const char *	PROPERTY__EXPERIMENTAL__SHIFT
String	module_name_
Parameters *	parameters_
bool	valid_

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

SPECTRUM_TYPE

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

ShiftModel2D() [1/4]

BALL::ShiftModel2D::ShiftModel2D

(

)

Default Constructor

ShiftModel2D() [2/4]

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.

ShiftModel2D() [3/4]

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.

ShiftModel2D() [4/4]

BALL::ShiftModel2D::ShiftModel2D

(

const ShiftModel2D &

model

)

Copy constructor

~ShiftModel2D()

virtual BALL::ShiftModel2D::~ShiftModel2D ( )

virtual

Destructor

Member Function Documentation

clear()

void BALL::ShiftModel2D::clear ( )

virtual

Clear method.

Reimplemented from BALL::ShiftModule.

createPeak_()

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

protected

finish()

bool BALL::ShiftModel2D::finish ( )

virtual

Finish method

Reimplemented from BALL::ShiftModule.

getDimension()

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

inline

Get the dimension

Definition at line 127 of file shiftModel2D.h.

getFilename()

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

inline

Return the parameter filename.

Definition at line 85 of file shiftModel2D.h.

getOrigin()

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

inline

Get the origin

Definition at line 113 of file shiftModel2D.h.

getParameters()

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

inline

Definition at line 92 of file shiftModel2D.h.

getPeaks()

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

inline

Get the peaks

Definition at line 99 of file shiftModel2D.h.

getSpacing()

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

inline

Get the spacing

Definition at line 141 of file shiftModel2D.h.

getSystem()

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

inline

Return the system

Definition at line 156 of file shiftModel2D.h.

init_()

bool BALL::ShiftModel2D::init_ ( )

protected

isValid()

bool BALL::ShiftModel2D::isValid

(

)

const

Validity flag

operator()()

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

virtual

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

operator>>()

void BALL::ShiftModel2D::operator>>

(

Spectrum2D &

spectrum

)

setDimension()

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

inline

Set the dimension

Definition at line 134 of file shiftModel2D.h.

setFilename()

void BALL::ShiftModel2D::setFilename

(

const String &

filename

)

Set the parameter filename.

Exceptions

BALL::Exception::FileNotFound

setOrigin()

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

inline

Set the origin

Definition at line 120 of file shiftModel2D.h.

setPeaks()

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

inline

Set the peaks

Definition at line 106 of file shiftModel2D.h.

setSystem()

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

inline

Set the system

Definition at line 149 of file shiftModel2D.h.

start()

bool BALL::ShiftModel2D::start ( )

virtual

Start method

Reimplemented from BALL::ShiftModule.

Member Data Documentation

compute_shifts_

bool BALL::ShiftModel2D::compute_shifts_

protected

Flag for shift computation.

Definition at line 237 of file shiftModel2D.h.

dimension_

Vector2 BALL::ShiftModel2D::dimension_

protected

Definition at line 213 of file shiftModel2D.h.

origin_

Vector2 BALL::ShiftModel2D::origin_

protected

Definition at line 209 of file shiftModel2D.h.

parameters_

Parameters BALL::ShiftModel2D::parameters_

protected

Definition at line 225 of file shiftModel2D.h.

peaks_

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

protected

Definition at line 205 of file shiftModel2D.h.

spacing_

Vector2 BALL::ShiftModel2D::spacing_

protected

Definition at line 217 of file shiftModel2D.h.

system_

System* BALL::ShiftModel2D::system_

protected

Definition at line 229 of file shiftModel2D.h.

type_

SPECTRUM_TYPE BALL::ShiftModel2D::type_

protected

Definition at line 221 of file shiftModel2D.h.

valid_

bool BALL::ShiftModel2D::valid_

protected

Definition at line 234 of file shiftModel2D.h.