BALL  1.5.0
Classes | List of all members
BALL::JohnsonBoveyShiftProcessor Class Reference

#include <BALL/NMR/johnsonBoveyShiftProcessor.h>

Inheritance diagram for BALL::JohnsonBoveyShiftProcessor:
BALL::ShiftModule BALL::UnaryProcessor< Composite > BALL::UnaryFunctor< Composite, Processor::Result >

Classes

struct  Ring
 

Public Member Functions

Constructors and Destructors
 JohnsonBoveyShiftProcessor ()
 
virtual ~JohnsonBoveyShiftProcessor ()
 
Processor specific functions.
virtual bool start ()
 
virtual bool finish ()
 
virtual Processor::Result operator() (Composite &composite)
 
- 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
 
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__RING_CURRENT_SHIFT
 
- Static Public Attributes inherited from BALL::ShiftModule
static const char * PROPERTY__SHIFT
 
static const char * PROPERTY__EXPERIMENTAL__SHIFT
 

Accessors

std::list< Atom * > proton_list_
 
std::list< Atom * > atom_list_
 
std::list< Residue * > aromat_list_
 
StringHashMap< Ringrings_
 
StringHashMap< Positionresidues_with_rings_
 
std::vector< Expressionexpressions_
 
virtual void init ()
 
double carlsonEllipticalIntegral1_ (double, double, double)
 
double carlsonEllipticalIntegral2_ (double, double, double)
 
double legendreEllipticalIntegral1_ (double, double)
 
double legendreEllipticalIntegral2_ (double, double)
 

Additional Inherited Members

- Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result >
typedef Processor::Result result_type
 
typedef Composite argument_type
 
typedef Compositeargument_reference
 
typedef const Compositeconst_argument_reference
 
typedef Compositeargument_pointer
 
typedef const Compositeconst_argument_pointer
 
- Protected Attributes inherited from BALL::ShiftModule
String module_name_
 
Parametersparameters_
 
bool valid_
 

Detailed Description

Shift assignment processor implementing Johnson Bovey theory.


Definition at line 38 of file johnsonBoveyShiftProcessor.h.

Constructor & Destructor Documentation

◆ JohnsonBoveyShiftProcessor()

BALL::JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor ( )

Default constructor.

◆ ~JohnsonBoveyShiftProcessor()

virtual BALL::JohnsonBoveyShiftProcessor::~JohnsonBoveyShiftProcessor ( )
virtual

Destructor

Member Function Documentation

◆ carlsonEllipticalIntegral1_()

double BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral1_ ( double  ,
double  ,
double   
)
protected

◆ carlsonEllipticalIntegral2_()

double BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral2_ ( double  ,
double  ,
double   
)
protected

◆ finish()

virtual bool BALL::JohnsonBoveyShiftProcessor::finish ( )
virtual

Finish method.

Reimplemented from BALL::ShiftModule.

◆ init()

virtual void BALL::JohnsonBoveyShiftProcessor::init ( )
virtual

Initialize all parameters required

Reimplemented from BALL::ShiftModule.

◆ legendreEllipticalIntegral1_()

double BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral1_ ( double  ,
double   
)
protected

◆ legendreEllipticalIntegral2_()

double BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral2_ ( double  ,
double   
)
protected

◆ operator()()

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

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

◆ start()

virtual bool BALL::JohnsonBoveyShiftProcessor::start ( )
virtual

Start method.

Reimplemented from BALL::ShiftModule.

Member Data Documentation

◆ aromat_list_

std::list<Residue*> BALL::JohnsonBoveyShiftProcessor::aromat_list_
protected

Definition at line 118 of file johnsonBoveyShiftProcessor.h.

◆ atom_list_

std::list<Atom*> BALL::JohnsonBoveyShiftProcessor::atom_list_
protected

Definition at line 117 of file johnsonBoveyShiftProcessor.h.

◆ expressions_

std::vector<Expression> BALL::JohnsonBoveyShiftProcessor::expressions_
protected

Definition at line 121 of file johnsonBoveyShiftProcessor.h.

◆ PROPERTY__RING_CURRENT_SHIFT

const char* BALL::JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT
static

A symbolic name for the ring current contribution to the chemical shift

See also
ShiftModule::PROPERTY__SHIFT

Definition at line 70 of file johnsonBoveyShiftProcessor.h.

◆ proton_list_

std::list<Atom*> BALL::JohnsonBoveyShiftProcessor::proton_list_
protected

Definition at line 116 of file johnsonBoveyShiftProcessor.h.

◆ residues_with_rings_

StringHashMap<Position> BALL::JohnsonBoveyShiftProcessor::residues_with_rings_
protected

Definition at line 120 of file johnsonBoveyShiftProcessor.h.

◆ rings_

StringHashMap<Ring> BALL::JohnsonBoveyShiftProcessor::rings_
protected

Definition at line 119 of file johnsonBoveyShiftProcessor.h.