BALL::HaighMallionShiftProcessor Class Reference
[Shift modules]

#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 ()
Static Public Attributes
Enums and Constants

static const char *	PROPERTY__RING_CURRENT_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_
Private Member Functions
void	printParameters_ ()
void	printEffectors_ ()
void	printTargets_ ()
void	postprocessing_ ()

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.