BALL 1.5.0
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BALL::RandomCoilShiftProcessor Class Reference

#include <BALL/NMR/randomCoilShiftProcessor.h>

Inheritance diagram for BALL::RandomCoilShiftProcessor:
BALL::ShiftModule BALL::UnaryProcessor< Composite > BALL::UnaryFunctor< ArgumentType, ResultType >

Public Member Functions

Constructors and Destructors
 RandomCoilShiftProcessor ()
 
 RandomCoilShiftProcessor (const RandomCoilShiftProcessor &processor)
 
virtual ~RandomCoilShiftProcessor ()
 
Accessors
virtual void init ()
 
- Public Member Functions inherited from BALL::ShiftModule
 ShiftModule ()
 
 ShiftModule (Parameters &parameters, const String &name="")
 
 ShiftModule (const ShiftModule &module)
 
virtual ~ShiftModule ()
 
virtual void clear ()
 
const ShiftModuleoperator= (const ShiftModule &module)
 
void setName (const String &name)
 
const StringgetName () const
 
void setParameters (Parameters &parameters)
 
const ParametersgetParameters () const
 
virtual bool start ()
 
virtual bool finish ()
 
bool isValid () const
 
- Public Member Functions inherited from BALL::UnaryProcessor< Composite >
 UnaryProcessor ()
 
 UnaryProcessor (const UnaryProcessor &)
 
virtual ~UnaryProcessor ()
 

Static Public Attributes

Enums and Constants
static const char * PROPERTY__RANDOM_COIL_SHIFT
 
- Static Public Attributes inherited from BALL::ShiftModule
static const char * PROPERTY__SHIFT
 
static const char * PROPERTY__EXPERIMENTAL__SHIFT
 

Processor specific functions.

StringHashMap< floatshift_map_
 
virtual Processor::Result operator() (Composite &composite)
 

Additional Inherited Members

- 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
 
- Protected Attributes inherited from BALL::ShiftModule
String module_name_
 
Parametersparameters_
 
bool valid_
 

Detailed Description

Random coil shift assignment processor. <>

Definition at line 20 of file randomCoilShiftProcessor.h.

Constructor & Destructor Documentation

◆ RandomCoilShiftProcessor() [1/2]

BALL::RandomCoilShiftProcessor::RandomCoilShiftProcessor ( )

Default constructor.

◆ RandomCoilShiftProcessor() [2/2]

BALL::RandomCoilShiftProcessor::RandomCoilShiftProcessor ( const RandomCoilShiftProcessor processor)

Copy constructor.

◆ ~RandomCoilShiftProcessor()

virtual BALL::RandomCoilShiftProcessor::~RandomCoilShiftProcessor ( )
virtual

Destructor

Member Function Documentation

◆ init()

virtual void BALL::RandomCoilShiftProcessor::init ( )
virtual

Initialize the module. This method fails if no Parameters object was assigned or the parameter file does not contain the proper section (RandomCoilShifts). The random coil shift as read from the parameter file are stored in {\tt shift_map_}. If the method terminates correctly, the module is valid.

See also
isValid

Reimplemented from BALL::ShiftModule.

◆ operator()()

virtual Processor::Result BALL::RandomCoilShiftProcessor::operator() ( Composite composite)
virtual

Application method. For all atom objects, the random coil shift contribution as read from the parameter files is determined, stored in the named property RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT, and added to the total chemical shift contribution, stored in the named property ShiftModule::PROPERTY__SHIFT .

Reimplemented from BALL::UnaryProcessor< Composite >.

Member Data Documentation

◆ PROPERTY__RANDOM_COIL_SHIFT

const char* BALL::RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT
static

A symbolic name for the random coil contribution to the chemical shift

See also
ShiftModule::PROPERTY__SHIFT

Definition at line 34 of file randomCoilShiftProcessor.h.

◆ shift_map_

StringHashMap<float> BALL::RandomCoilShiftProcessor::shift_map_
protected

Definition at line 87 of file randomCoilShiftProcessor.h.