BALL::ShiftModule Class Reference

#include <BALL/NMR/shiftModule.h>

Inheritance diagram for BALL::ShiftModule:

Public Member Functions
Constructors and Destructors
	ShiftModule ()
	ShiftModule (Parameters &parameters, const String &name="")
	ShiftModule (const ShiftModule &module)
virtual	~ShiftModule ()
virtual void	clear ()
Assignment
const ShiftModule &	operator= (const ShiftModule &module)
Accessors
void	setName (const String &name)
const String &	getName () const
void	setParameters (Parameters &parameters)
const Parameters *	getParameters () const
virtual void	init ()
Processor related methods
virtual bool	start ()
virtual bool	finish ()
Predicates
bool	isValid () const
Public Member Functions inherited from BALL::UnaryProcessor< Composite >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual Processor::Result	operator() (Composite &)

Static Public Attributes
Enums and Constants
static const char *	PROPERTY__SHIFT
static const char *	PROPERTY__EXPERIMENTAL__SHIFT

Protected Attributes
String	module_name_
Parameters *	parameters_
bool	valid_

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result >
typedef Processor::Result	result_type
typedef Composite	argument_type
typedef Composite &	argument_reference
typedef const Composite &	const_argument_reference
typedef Composite *	argument_pointer
typedef const Composite *	const_argument_pointer

Detailed Description

A single contribution of a NMR shift model. NMR shift models typically consist of a number of different contributions (e.g. ring current, ansisotopy, etc.). Each of these contributions is implemented in a ShiftModule. Several of these ShiftModules can then be combined to a complete ShiftModel . Since ShiftModules are derived from UnaryProcessor , they can be applied to arbitrary kernel data structures.

Caveat: The shifts are usually stored in a property of the corresponding atom. Applying the same processor multiply will give incorrect results, as the ShiftModules {add} their shift contribution. Before applying a ShiftModule, these properties can be reset to zero by applying a ClearShiftProcessor .

Definition at line 41 of file shiftModule.h.

Constructor & Destructor Documentation

BALL::ShiftModule::ShiftModule

(

)

Default Constructor

BALL::ShiftModule::ShiftModule	(	Parameters &	parameters,
		const String &	name = ""
	)

Detailed constructor

BALL::ShiftModule::ShiftModule

(

const ShiftModule &

module

)

Copy constructor

virtual BALL::ShiftModule::~ShiftModule ( )

virtual

Destructor

Member Function Documentation

virtual void BALL::ShiftModule::clear ( )

virtual

Clear method. Clear the name and the pointer to the parameters.

Reimplemented in BALL::ShiftModel, BALL::ShiftModel2D, and BALL::ShiftModel1D.

virtual bool BALL::ShiftModule::finish ( )

virtual

Finish method. This method aborts, if the module is not correctly initialized.

See Also

isValid

Reimplemented from BALL::UnaryProcessor< Composite >.

Reimplemented in BALL::ShiftModel2D, BALL::ShiftModel1D, BALL::EmpiricalHSShiftProcessor, BALL::ShiftModel, BALL::HBondShiftProcessor, BALL::EFShiftProcessor, BALL::HaighMallionShiftProcessor, BALL::AnisotropyShiftProcessor, and BALL::JohnsonBoveyShiftProcessor.

const String& BALL::ShiftModule::getName

(

)

const

Return the module name

const Parameters* BALL::ShiftModule::getParameters

(

)

const

Return a pointer to the parameters

virtual void BALL::ShiftModule::init ( )

virtual

Parameter initalization. Use this method to implement the extraction and initialization of the module's parameters. init is called by ShiftModel as soon as the ShiftModule is constructed and parameters and name are assigned.

All implementations in derived classes should set the valid_ flag to true if the initialization was successful and to false otherwise.

Reimplemented in BALL::AnisotropyShiftProcessor, BALL::EmpiricalHSShiftProcessor, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, BALL::CreateSpectrumProcessor, BALL::EFShiftProcessor, BALL::HaighMallionShiftProcessor, and BALL::RandomCoilShiftProcessor.

bool BALL::ShiftModule::isValid

(

)

const

Return the module state. The module is valid if init was executed successfully.

Returns

the module state

const ShiftModule& BALL::ShiftModule::operator=

(

const ShiftModule &

module

)

Assignment operator

void BALL::ShiftModule::setName

(

const String &

name

)

Set the modules name

void BALL::ShiftModule::setParameters

(

Parameters &

parameters

)

Set the parameters. After the assignment, the state of the module is {invalid}, so it is required to run init .

Parameters

parameters

the new parameters

See Also

isValid

virtual bool BALL::ShiftModule::start ( )

virtual

Start method. This method aborts, if the module is not correctly initialized.

See Also

isValid

Reimplemented from BALL::UnaryProcessor< Composite >.

Reimplemented in BALL::SimpleExperiment1D, BALL::ShiftModel2D, BALL::ShiftModel1D, BALL::ShiftModel, BALL::EmpiricalHSShiftProcessor, BALL::HBondShiftProcessor, BALL::CreateSpectrumProcessor, BALL::EFShiftProcessor, BALL::HaighMallionShiftProcessor, and BALL::JohnsonBoveyShiftProcessor.

Member Data Documentation

String BALL::ShiftModule::module_name_

protected

Definition at line 165 of file shiftModule.h.

Parameters* BALL::ShiftModule::parameters_

protected

Definition at line 169 of file shiftModule.h.

const char* BALL::ShiftModule::PROPERTY__EXPERIMENTAL__SHIFT

static

Definition at line 59 of file shiftModule.h.

const char* BALL::ShiftModule::PROPERTY__SHIFT

static

Named property to store the shift values. Use this string constant to access the shift values stored in the single atoms.

Example: atom.setProperty(ShiftModule::PROPERTY__SHIFT, 0.0);

Definition at line 58 of file shiftModule.h.

bool BALL::ShiftModule::valid_

protected

Definition at line 175 of file shiftModule.h.