BALL  1.4.1
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Protected Attributes
BALL::ShiftModule Class Reference

#include <BALL/NMR/shiftModule.h>

Inheritance diagram for BALL::ShiftModule:
BALL::UnaryProcessor< Composite > BALL::UnaryFunctor< Composite, Processor::Result > BALL::AnisotropyShiftProcessor BALL::ClearShiftProcessor BALL::CreateSpectrumProcessor BALL::EFShiftProcessor BALL::EmpiricalHSShiftProcessor BALL::Experiment< PeakListType > BALL::HaighMallionShiftProcessor BALL::HBondShiftProcessor BALL::JohnsonBoveyShiftProcessor BALL::RandomCoilShiftProcessor BALL::ShiftModel BALL::ShiftModel1D BALL::ShiftModel2D

List of all members.

Public Member Functions

Constructors and Destructors
 ShiftModule ()
 ShiftModule (Parameters &parameters, const String &name="")
 ShiftModule (const ShiftModule &module)
virtual ~ShiftModule ()
virtual void clear ()
Assignment
const ShiftModuleoperator= (const ShiftModule &module)
Accessors
void setName (const String &name)
const StringgetName () const
void setParameters (Parameters &parameters)
const ParametersgetParameters () 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_
Parametersparameters_
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

Default Constructor

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

Detailed constructor

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]

Return the module name

Return a pointer to the parameters

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

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.

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

Returns:
the module state

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

const ShiftModule& BALL::ShiftModule::operator= ( const ShiftModule module)

Assignment operator

void BALL::ShiftModule::setName ( const String name)

Set the modules name

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

Parameters:
parametersthe new parameters
See also:
isValid
virtual bool BALL::ShiftModule::start ( ) [virtual]

Member Data Documentation

Definition at line 165 of file shiftModule.h.

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

Definition at line 169 of file shiftModule.h.

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.

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

Definition at line 175 of file shiftModule.h.

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