BALL::JohnsonBoveyShiftProcessor Class Reference

#include <BALL/NMR/johnsonBoveyShiftProcessor.h>

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

List of all members.

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)
Accessors
virtual void init ()

Static Public Attributes

Enums and Constants
static const char * PROPERTY__RING_CURRENT_SHIFT

Protected Member Functions

double carlsonEllipticalIntegral1_ (double, double, double)
double carlsonEllipticalIntegral2_ (double, double, double)
double legendreEllipticalIntegral1_ (double, double)
double legendreEllipticalIntegral2_ (double, double)

Protected Attributes

std::list< Atom * > proton_list_
std::list< Atom * > atom_list_
std::list< Residue * > aromat_list_
StringHashMap< Ringrings_
StringHashMap< Positionresidues_with_rings_
std::vector< Expressionexpressions_

Detailed Description

Shift assignment processor implementing Johnson Bovey theory.


Constructor & Destructor Documentation

BALL::JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor ( )

Default constructor.

virtual BALL::JohnsonBoveyShiftProcessor::~JohnsonBoveyShiftProcessor ( ) [virtual]

Destructor


Member Function Documentation

double BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral1_ ( double  ,
double  ,
double   
) [protected]
double BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral2_ ( double  ,
double  ,
double   
) [protected]
virtual bool BALL::JohnsonBoveyShiftProcessor::finish ( ) [virtual]

Finish method.

Reimplemented from BALL::ShiftModule.

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

Initialize all parameters required

Reimplemented from BALL::ShiftModule.

double BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral1_ ( double  ,
double   
) [protected]
double BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral2_ ( double  ,
double   
) [protected]
virtual Processor::Result BALL::JohnsonBoveyShiftProcessor::operator() ( Composite composite) [virtual]

Application method

Reimplemented from BALL::UnaryProcessor< Composite >.

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

Start method.

Reimplemented from BALL::ShiftModule.


Member Data Documentation

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

See also:
ShiftModule::PROPERTY__SHIFT