BALL::ShiftModule Class Reference
[Shift model classes]

#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
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_

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::ShiftModel1D, and BALL::ShiftModel2D.

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

const String& BALL::ShiftModule::getName ( ) const

Return the module name

const Parameters* BALL::ShiftModule::getParameters ( ) const

Return a pointer to the parameters

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

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.