#include <BALL/NMR/haighMallionShiftProcessor.h>

Inheritance diagram for BALL::HaighMallionShiftProcessor:

Public Member Functions
Constructors and Destructors
	HaighMallionShiftProcessor ()

	HaighMallionShiftProcessor (const HaighMallionShiftProcessor &processor)

virtual	~HaighMallionShiftProcessor ()

Accessors
virtual void	init ()

Processor specific functions.
virtual bool	start ()

virtual Processor::Result	operator() (Composite &atom)

virtual bool	finish ()

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

Protected Attributes
bool	H_influenced_by_all_effectors_

bool	HA_influenced_by_all_effectors_

bool	use_cut_off_

float	cut_off2_

bool	all_hydrogen_are_targets_

bool	correct_CA_shifts_

bool	project_target_to_ring_plane_

StringHashMap< float >	target_nucleus_factors_

float	default_hydrogen_target_nucleus_factor_

float	negative_ringcurrent_factor_

std::vector< std::vector< Atom * > >	effectors_

std::vector< String >	effector_types_

std::vector< BALL::String >	effector_names_

StringHashMap< float >	intensity_factors_

std::vector< std::vector < BALL::String > >	ring_atoms_

std::vector< BALL::String >	target_names_

std::vector< Atom * >	targets_

Protected Attributes inherited from BALL::ShiftModule
String	module_name_

Parameters *	parameters_

bool	valid_

Private Member Functions
void	printParameters_ ()

void	printEffectors_ ()

void	printTargets_ ()

void	postprocessing_ ()

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result >
typedef Processor::Result	result_type

typedef Composite	argument_type

typedef Composite &	argument_reference

typedef const Composite &	const_argument_reference

typedef Composite *	argument_pointer

typedef const Composite *	const_argument_pointer

Detailed Description

Shift assignment processor implementing Haigh Mallion theory.

Definition at line 30 of file haighMallionShiftProcessor.h.

Constructor & Destructor Documentation

BALL::HaighMallionShiftProcessor::HaighMallionShiftProcessor ( )

Default constructor.

BALL::HaighMallionShiftProcessor::HaighMallionShiftProcessor ( const HaighMallionShiftProcessor & processor )

Default copy constructor.

virtual BALL::HaighMallionShiftProcessor::~HaighMallionShiftProcessor ( )

virtual

Destructor.

Member Function Documentation

virtual bool BALL::HaighMallionShiftProcessor::finish ( )

virtual

Finish method. If no targets or effectors of the ring current effect were found during the application of the { operator()}, no ring current shift effects are computed. Otherwise for all target effector pairs (e t) the current ring shift contribution is computed as

shift = intensity_factors_[effector_types_[e]] * target_nucleus_factor[t] * geometrical_factor;

and added to the current shift of the target atom t stored in the named property PROPERTY__RING_CURRENT_SHIFT and the named property ShiftModule::PROPERTY__SHIFT .

Reimplemented from BALL::ShiftModule.

virtual void BALL::HaighMallionShiftProcessor::init ( )

virtual

Initialization method. This method reads the parameter section "HaighMallionRingCurrent" and "RingCurrentTargets" and parses its content. The effector residue names are stored in effector_names_, the corresponding intensity factors are stored in intensity_factors_, and the effectors ring atoms are stored in ring_atoms_. The ring current target atom names and factors are stored in target_names_ and target_nucleus_factors_. Furthermore the flags H_influenced_by_all_effectors_ (default false) HA_influenced_by_all_effectors_ (default false) use_cut_off_ (default false) cut_off_ (default 0.) project_target_to_ring_plane_ (default false) all_hydrogens_are_targets_ (default false) default_hydrogen_target_nucleus_factor_ (default 5.13) negative_ringcurrent_factor_ (default 1.1) are read.

Reimplemented from BALL::ShiftModule.

virtual Processor::Result BALL::HaighMallionShiftProcessor::operator() ( Composite & atom )

virtual

Application method. Works as a collector: It stores the systems aromatic rings in a vector of vectors effectors_ and each target (H, N or C) in a vector called targets_.

Reimplemented from BALL::UnaryProcessor< Composite >.

void BALL::HaighMallionShiftProcessor::postprocessing_ ( )

private

void BALL::HaighMallionShiftProcessor::printEffectors_ ( )

private

void BALL::HaighMallionShiftProcessor::printParameters_ ( )

private

void BALL::HaighMallionShiftProcessor::printTargets_ ( )

private

virtual bool BALL::HaighMallionShiftProcessor::start ( )

virtual

Processor start method. This method clears the targets and effectors lists. It fails if no parameters were assigned.