BALL::ShiftModel1D Class Reference

#include <BALL/NMR/shiftModel1D.h>

Inheritance diagram for BALL::ShiftModel1D:

Public Types
Type definitions

enum	SPECTRUM_TYPE { H = 1, N, C, H_ON_BACKBONE, N_BACKBONE, C_BACKBONE }
Public Member Functions
Constructors and Destructors

	ShiftModel1D () throw ()
	ShiftModel1D (const String &filename, SPECTRUM_TYPE st, bool compute_shifts=true) throw ()
	ShiftModel1D (const String &filename, SPECTRUM_TYPE st, double origin, double dimension, double spacing, bool compute_shifts=true) throw ()
	ShiftModel1D (const ShiftModel1D &model) throw ()
virtual	~ShiftModel1D () throw ()
void	clear () throw ()
Accessors

void	setFilename (const String &filename) throw (Exception::FileNotFound)
const String &	getFilename () const throw ()
const Parameters &	getParameters () const throw ()
const std::vector< Peak1D > &	getPeaks () const throw ()
void	setPeaks (std::vector< Peak1D > peaks) throw ()
const double &	getOrigin () const throw ()
void	setOrigin (const double &origin) throw ()
const double &	getDimension () const throw ()
void	setDimension (const double &dimension) throw ()
const double	getSpacing () const throw ()
void	setSystem (System *system) throw ()
const System *	getSystem () const throw ()
void	operator>> (Spectrum1D &spectrum) throw ()
Predicates

bool	isValid () const throw ()
Processor related methods

bool	start () throw ()
bool	finish () throw ()
Processor::Result	operator() (Composite &composite) throw ()
Protected Member Functions
bool	init_ () throw (Exception::FileNotFound)
bool	hasType_ (Atom *a, SPECTRUM_TYPE type) throw ()
Protected Attributes
std::vector< Peak1D >	peaks_
double	origin_
double	dimension_
double	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 1D NMR shift model. The model consists of peak list, a system, a spectrum type and parameters

Definition at line 18 of file shiftModel1D.h.

Member Enumeration Documentation

enum BALL::ShiftModel1D::SPECTRUM_TYPE

Enumerator:

H
N
C
H_ON_BACKBONE
N_BACKBONE
C_BACKBONE

Definition at line 29 of file shiftModel1D.h.

Constructor & Destructor Documentation

BALL::ShiftModel1D::ShiftModel1D ( ) throw ()

Default Constructor

BALL::ShiftModel1D::ShiftModel1D	(	const String &	filename,
		SPECTRUM_TYPE	st,
		bool	compute_shifts = `true`
	)			throw ()

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::ShiftModel1D::ShiftModel1D	(	const String &	filename,
		SPECTRUM_TYPE	st,
		double	origin,
		double	dimension,
		double	spacing,
		bool	compute_shifts = `true`
	)			throw ()

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::ShiftModel1D::ShiftModel1D ( const ShiftModel1D & model ) throw ()

Copy constructor

virtual BALL::ShiftModel1D::~ShiftModel1D ( ) throw () [virtual]

Destructor

Member Function Documentation

void BALL::ShiftModel1D::clear ( ) throw () [virtual]

Clear method.

Reimplemented from BALL::ShiftModule.

bool BALL::ShiftModel1D::finish ( ) throw () [virtual]

Finish method

Reimplemented from BALL::ShiftModule.

const double& BALL::ShiftModel1D::getDimension ( ) const throw () [inline]

Get the dimension

Definition at line 120 of file shiftModel1D.h.

const String& BALL::ShiftModel1D::getFilename ( ) const throw () [inline]

Return the parameter filename.

Definition at line 89 of file shiftModel1D.h.

const double& BALL::ShiftModel1D::getOrigin ( ) const throw () [inline]

Get the origin

Definition at line 110 of file shiftModel1D.h.

const Parameters& BALL::ShiftModel1D::getParameters ( ) const throw () [inline]

Return a pointer to the parameters

Reimplemented from BALL::ShiftModule.

Definition at line 94 of file shiftModel1D.h.

const std::vector<Peak1D>& BALL::ShiftModel1D::getPeaks ( ) const throw () [inline]

Get the peaks

Definition at line 99 of file shiftModel1D.h.

const double BALL::ShiftModel1D::getSpacing ( ) const throw () [inline]

Get the spacing

Definition at line 130 of file shiftModel1D.h.

const System* BALL::ShiftModel1D::getSystem ( ) const throw () [inline]

Return the system

Definition at line 140 of file shiftModel1D.h.

bool BALL::ShiftModel1D::hasType_	(	Atom *	a,
		SPECTRUM_TYPE	type
	)			throw () `[protected]`

bool BALL::ShiftModel1D::init_ ( ) throw (Exception::FileNotFound) [protected]

bool BALL::ShiftModel1D::isValid ( ) const throw ()

Validity flag

Reimplemented from BALL::ShiftModule.

Processor::Result BALL::ShiftModel1D::operator() ( Composite & composite ) throw () [virtual]

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

void BALL::ShiftModel1D::operator>> ( Spectrum1D & spectrum ) throw ()

void BALL::ShiftModel1D::setDimension ( const double & dimension ) throw () [inline]

Set the dimension

Definition at line 125 of file shiftModel1D.h.

void BALL::ShiftModel1D::setFilename ( const String & filename ) throw (Exception::FileNotFound)

Set the parameter filename.

void BALL::ShiftModel1D::setOrigin ( const double & origin ) throw () [inline]

Set the origin

Definition at line 115 of file shiftModel1D.h.

void BALL::ShiftModel1D::setPeaks ( std::vector< Peak1D > peaks ) throw () [inline]

Set the peaks

Definition at line 104 of file shiftModel1D.h.

void BALL::ShiftModel1D::setSystem ( System * system ) throw () [inline]

Set the system

Definition at line 135 of file shiftModel1D.h.

bool BALL::ShiftModel1D::start ( ) throw () [virtual]

Start method

Reimplemented from BALL::ShiftModule.

Member Data Documentation

bool BALL::ShiftModel1D::compute_shifts_ [protected]

Flag for shift computation.

Definition at line 224 of file shiftModel1D.h.

double BALL::ShiftModel1D::dimension_ [protected]

Definition at line 200 of file shiftModel1D.h.

double BALL::ShiftModel1D::origin_ [protected]

Definition at line 196 of file shiftModel1D.h.

Parameters BALL::ShiftModel1D::parameters_ [protected]

Reimplemented from BALL::ShiftModule.

Definition at line 212 of file shiftModel1D.h.

std::vector<Peak1D> BALL::ShiftModel1D::peaks_ [protected]

Definition at line 192 of file shiftModel1D.h.

double BALL::ShiftModel1D::spacing_ [protected]

Definition at line 204 of file shiftModel1D.h.

System* BALL::ShiftModel1D::system_ [protected]

Definition at line 216 of file shiftModel1D.h.

SPECTRUM_TYPE BALL::ShiftModel1D::type_ [protected]

Definition at line 208 of file shiftModel1D.h.

bool BALL::ShiftModel1D::valid_ [protected]

Reimplemented from BALL::ShiftModule.

Definition at line 221 of file shiftModel1D.h.

BALL::ShiftModel1D 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