BALL::JohnsonBoveyShiftProcessor Class Reference

#include <BALL/NMR/johnsonBoveyShiftProcessor.h>

Inheritance diagram for BALL::JohnsonBoveyShiftProcessor:

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 ShiftModule &	operator= (const ShiftModule &module)
void	setName (const String &name)
const String &	getName () const
void	setParameters (Parameters &parameters)
const Parameters *	getParameters () 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< Ring >	rings_
StringHashMap< Position >	residues_with_rings_
std::vector< Expression >	expressions_
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< 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
String	module_name_
Parameters *	parameters_
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.