BALL::JohnsonBoveyShiftProcessor Class Reference
[Shift modules]

#include <BALL/NMR/johnsonBoveyShiftProcessor.h>

Inheritance diagram for BALL::JohnsonBoveyShiftProcessor:

[legend]

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< Ring >	rings_
StringHashMap< Position >	residues_with_rings_
std::vector< Expression >	expressions_

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Detailed Description

Shift assignment processor implementing Johnson Bovey theory.

Definition at line 38 of file johnsonBoveyShiftProcessor.h.

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Constructor & Destructor Documentation

BALL::JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor

(

)

Default constructor.

virtual BALL::JohnsonBoveyShiftProcessor::~JohnsonBoveyShiftProcessor

(

)

[virtual]

Destructor

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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.

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Member Data Documentation

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

Definition at line 118 of file johnsonBoveyShiftProcessor.h.

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

Definition at line 117 of file johnsonBoveyShiftProcessor.h.

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

Definition at line 121 of file johnsonBoveyShiftProcessor.h.

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.

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

Definition at line 116 of file johnsonBoveyShiftProcessor.h.

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

Definition at line 120 of file johnsonBoveyShiftProcessor.h.

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

Definition at line 119 of file johnsonBoveyShiftProcessor.h.