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 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
	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)
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
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< Peak1D >	peaks_
double	origin_
double	dimension_
double	spacing_
SPECTRUM_TYPE	type_
Parameters	parameters_
System *	system_
bool	valid_
bool	compute_shifts_
	Flag for shift computation. More...
bool	start ()
bool	finish ()
Processor::Result	operator() (Composite &composite)
bool	init_ ()
bool	hasType_ (Atom *a, SPECTRUM_TYPE type)

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

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

SPECTRUM_TYPE

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

ShiftModel1D() [1/4]

BALL::ShiftModel1D::ShiftModel1D

(

)

Default Constructor

ShiftModel1D() [2/4]

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.

ShiftModel1D() [3/4]

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.

ShiftModel1D() [4/4]

BALL::ShiftModel1D::ShiftModel1D

(

const ShiftModel1D &

model

)

Copy constructor

~ShiftModel1D()

virtual BALL::ShiftModel1D::~ShiftModel1D ( )

virtual

Destructor

Member Function Documentation

clear()

void BALL::ShiftModel1D::clear ( )

virtual

Clear method.

Reimplemented from BALL::ShiftModule.

finish()

bool BALL::ShiftModel1D::finish ( )

virtual

Finish method

Reimplemented from BALL::ShiftModule.

getDimension()

const double& BALL::ShiftModel1D::getDimension ( ) const

inline

Get the dimension

Definition at line 126 of file shiftModel1D.h.

getFilename()

const String& BALL::ShiftModel1D::getFilename ( ) const

inline

Return the parameter filename.

Definition at line 83 of file shiftModel1D.h.

getOrigin()

const double& BALL::ShiftModel1D::getOrigin ( ) const

inline

Get the origin

Definition at line 112 of file shiftModel1D.h.

getParameters()

const Parameters& BALL::ShiftModel1D::getParameters ( ) const

inline

Definition at line 90 of file shiftModel1D.h.

getPeaks()

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

inline

Get the peaks

Definition at line 97 of file shiftModel1D.h.

getSpacing()

const double BALL::ShiftModel1D::getSpacing ( ) const

inline

Get the spacing

Definition at line 140 of file shiftModel1D.h.

getSystem()

const System* BALL::ShiftModel1D::getSystem ( ) const

inline

Return the system

Definition at line 154 of file shiftModel1D.h.

hasType_()

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

protected

init_()

bool BALL::ShiftModel1D::init_ ( )

protected

isValid()

bool BALL::ShiftModel1D::isValid

(

)

const

Validity flag

operator()()

Processor::Result BALL::ShiftModel1D::operator() ( Composite &  composite )

virtual

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

operator>>()

void BALL::ShiftModel1D::operator>>

(

Spectrum1D &

spectrum

)

setDimension()

void BALL::ShiftModel1D::setDimension ( const double &  dimension )

inline

Set the dimension

Definition at line 133 of file shiftModel1D.h.

setFilename()

void BALL::ShiftModel1D::setFilename

(

const String &

filename

)

Set the parameter filename.

Exceptions

BALL::Exception::FileNotFound

setOrigin()

void BALL::ShiftModel1D::setOrigin ( const double &  origin )

inline

Set the origin

Definition at line 119 of file shiftModel1D.h.

setPeaks()

void BALL::ShiftModel1D::setPeaks ( std::vector< Peak1D >  peaks )

inline

Set the peaks

Definition at line 104 of file shiftModel1D.h.

setSystem()

void BALL::ShiftModel1D::setSystem ( System *  system )

inline

Set the system

Definition at line 147 of file shiftModel1D.h.

start()

bool BALL::ShiftModel1D::start ( )

virtual

Start method

Reimplemented from BALL::ShiftModule.

Member Data Documentation

compute_shifts_

bool BALL::ShiftModel1D::compute_shifts_

protected

Flag for shift computation.

Definition at line 234 of file shiftModel1D.h.

dimension_

double BALL::ShiftModel1D::dimension_

protected

Definition at line 210 of file shiftModel1D.h.

origin_

double BALL::ShiftModel1D::origin_

protected

Definition at line 206 of file shiftModel1D.h.

parameters_

Parameters BALL::ShiftModel1D::parameters_

protected

Definition at line 222 of file shiftModel1D.h.

peaks_

std::vector<Peak1D> BALL::ShiftModel1D::peaks_

protected

Definition at line 202 of file shiftModel1D.h.

spacing_

double BALL::ShiftModel1D::spacing_

protected

Definition at line 214 of file shiftModel1D.h.

system_

System* BALL::ShiftModel1D::system_

protected

Definition at line 226 of file shiftModel1D.h.

type_

SPECTRUM_TYPE BALL::ShiftModel1D::type_

protected

Definition at line 218 of file shiftModel1D.h.

valid_

bool BALL::ShiftModel1D::valid_

protected

Definition at line 231 of file shiftModel1D.h.