BALL::ShiftModule Class Reference
[Shift model classes]

A single contribution of a NMR shift model. More...

#include <shiftModule.h>

Inheritance diagram for BALL::ShiftModule:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	ShiftModule ()
	Default Constructor.
	ShiftModule (Parameters &parameters, const String &name="")
	Detailed constructor.
	ShiftModule (const ShiftModule &module)
	Copy constructor.
virtual	~ShiftModule ()
	Destructor.
virtual void	clear ()
	Clear method.
Assignment
const ShiftModule &	operator= (const ShiftModule &module)
	Assignment operator.
Accessors
void	setName (const String &name)
	Set the modules name.
const String &	getName () const
	Return the module name.
void	setParameters (Parameters &parameters)
	Set the parameters.
const Parameters *	getParameters () const
	Return a pointer to the parameters.
virtual void	init ()
	Parameter initalization.
Processor related methods
virtual bool	start ()
	Start method.
virtual bool	finish ()
	Finish method.
Predicates
bool	isValid () const
	Return the module state.
Static Public Attributes
Enums and Constants
static const char *	PROPERTY__SHIFT
	Named property to store the shift values.
Protected Attributes
String	module_name_
Parameters *	parameters_
bool	valid_

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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 .

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Member Function Documentation

virtual void BALL::ShiftModule::clear

(

)

[virtual]

Clear method.

Clear the name and the pointer to the parameters.

Reimplemented in BALL::ShiftModel.

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::HaighMallionShiftProcessor, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, and BALL::ShiftModel.

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::CreateSpectrumProcessor, BALL::EFShiftProcessor, BALL::HaighMallionShiftProcessor, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, 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

Reimplemented in BALL::ShiftModel.

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::CreateSpectrumProcessor, BALL::EFShiftProcessor, BALL::SimpleExperiment1D, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, and BALL::ShiftModel.

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Member Data Documentation

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);