BALL::ShiftModel1D Class Reference

#include <BALL/NMR/shiftModel1D.h>

Inheritance diagram for BALL::ShiftModel1D:

[legend]

List of all members.

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 ()
	ShiftModel1D (const String &filename, SPECTRUM_TYPE st, bool compute_shifts=true)
	ShiftModel1D (const String &filename, SPECTRUM_TYPE st, double origin, double dimension, double spacing, bool compute_shifts=true)
	ShiftModel1D (const ShiftModel1D &model)
virtual	~ShiftModel1D ()
void	clear ()
Accessors
void	setFilename (const String &filename) throw (Exception::FileNotFound)
const String &	getFilename () const
const Parameters &	getParameters () const
const std::vector< Peak1D > &	getPeaks () const
void	setPeaks (std::vector< Peak1D > peaks)
const double &	getOrigin () const
void	setOrigin (const double &origin)
const double &	getDimension () const
void	setDimension (const double &dimension)
const double	getSpacing () const
void	setSystem (System *system)
const System *	getSystem () const
void	operator>> (Spectrum1D &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)
bool	hasType_ (Atom *a, SPECTRUM_TYPE type)
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

(

)

Default Constructor

BALL::ShiftModel1D::ShiftModel1D	(	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::ShiftModel1D::ShiftModel1D	(	const String &	filename,
		SPECTRUM_TYPE	st,
		double	origin,
		double	dimension,
		double	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::ShiftModel1D::ShiftModel1D

(

const ShiftModel1D &

model

)

Copy constructor

virtual BALL::ShiftModel1D::~ShiftModel1D

(

)

[virtual]

Destructor

---

Member Function Documentation

void BALL::ShiftModel1D::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::ShiftModule.

bool BALL::ShiftModel1D::finish

(

)

[virtual]

Finish method

Reimplemented from BALL::ShiftModule.

const double& BALL::ShiftModel1D::getDimension

(

)

const [inline]

Get the dimension

Definition at line 126 of file shiftModel1D.h.

const String& BALL::ShiftModel1D::getFilename

(

)

const [inline]

Return the parameter filename.

Definition at line 83 of file shiftModel1D.h.

const double& BALL::ShiftModel1D::getOrigin

(

)

const [inline]

Get the origin

Definition at line 112 of file shiftModel1D.h.

const Parameters& BALL::ShiftModel1D::getParameters

(

)

const [inline]

Return a pointer to the parameters

Reimplemented from BALL::ShiftModule.

Definition at line 90 of file shiftModel1D.h.

const std::vector<Peak1D>& BALL::ShiftModel1D::getPeaks

(

)

const [inline]

Get the peaks

Definition at line 97 of file shiftModel1D.h.

const double BALL::ShiftModel1D::getSpacing

(

)

const [inline]

Get the spacing

Definition at line 140 of file shiftModel1D.h.

const System* BALL::ShiftModel1D::getSystem

(

)

const [inline]

Return the system

Definition at line 154 of file shiftModel1D.h.

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

bool BALL::ShiftModel1D::init_

(

)

throw (Exception::FileNotFound) [protected]

bool BALL::ShiftModel1D::isValid

(

)

const

Validity flag

Reimplemented from BALL::ShiftModule.

Processor::Result BALL::ShiftModel1D::operator()

(

Composite &

composite

)

[virtual]

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

void BALL::ShiftModel1D::operator>>

(

Spectrum1D &

spectrum

)

void BALL::ShiftModel1D::setDimension

(

const double &

dimension

)

[inline]

Set the dimension

Definition at line 133 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

)

[inline]

Set the origin

Definition at line 119 of file shiftModel1D.h.

void BALL::ShiftModel1D::setPeaks

(

std::vector< Peak1D >

peaks

)

[inline]

Set the peaks

Definition at line 104 of file shiftModel1D.h.

void BALL::ShiftModel1D::setSystem

(

System *

system

)

[inline]

Set the system

Definition at line 147 of file shiftModel1D.h.

bool BALL::ShiftModel1D::start

(

)

[virtual]

Start method

Reimplemented from BALL::ShiftModule.

---

Member Data Documentation

bool BALL::ShiftModel1D::compute_shifts_ [protected]

Flag for shift computation.

Definition at line 234 of file shiftModel1D.h.

double BALL::ShiftModel1D::dimension_ [protected]

Definition at line 210 of file shiftModel1D.h.

double BALL::ShiftModel1D::origin_ [protected]

Definition at line 206 of file shiftModel1D.h.

Parameters BALL::ShiftModel1D::parameters_ [protected]

Reimplemented from BALL::ShiftModule.

Definition at line 222 of file shiftModel1D.h.

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

Definition at line 202 of file shiftModel1D.h.

double BALL::ShiftModel1D::spacing_ [protected]

Definition at line 214 of file shiftModel1D.h.

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

Definition at line 226 of file shiftModel1D.h.

SPECTRUM_TYPE BALL::ShiftModel1D::type_ [protected]

Definition at line 218 of file shiftModel1D.h.

bool BALL::ShiftModel1D::valid_ [protected]

Reimplemented from BALL::ShiftModule.

Definition at line 231 of file shiftModel1D.h.