BALL::PartialChargeProcessor Class Reference

#include <BALL/QSAR/partialChargeProcessor.h>

Inheritance diagram for BALL::PartialChargeProcessor:

Public Member Functions
Constructors and Destructors
	PartialChargeProcessor ()
	PartialChargeProcessor (const PartialChargeProcessor &pc)
virtual	~PartialChargeProcessor ()
Assignment
PartialChargeProcessor &	operator= (const PartialChargeProcessor &pc)
Accessors
void	calculatePEOE (AtomContainer &ac)
void	setDataFolder (const char *folder)
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()
virtual bool	finish ()

Private Member Functions
std::pair< std::vector< float > , std::vector< float > >	readIonizationEnergies_ ()

Private Attributes
HashSet< Element::AtomicNumber >	warned_elements_
String	data_folder_

Processor-realted methods
virtual Processor::Result	operator() (AtomContainer &ac)
float	getIonizationEnergy_ (Element::AtomicNumber atomic_number, Size charge)
void	readElectronAffinities_ (std::vector< float > &electron_affinities)
float	getElectronAffinity_ (Element::AtomicNumber atomic_number, Size charge)
void	getabcFactors_ (Atom *atom, float &a, float &b, float &c)

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
typedef Processor::Result	result_type
typedef AtomContainer	argument_type
typedef AtomContainer &	argument_reference
typedef const AtomContainer &	const_argument_reference
typedef AtomContainer *	argument_pointer
typedef const AtomContainer *	const_argument_pointer

Detailed Description

Generic . \

Definition at line 23 of file partialChargeProcessor.h.

Constructor & Destructor Documentation

BALL::PartialChargeProcessor::PartialChargeProcessor

(

)

Default constructor

BALL::PartialChargeProcessor::PartialChargeProcessor

(

const PartialChargeProcessor &

pc

)

Copy contructor

virtual BALL::PartialChargeProcessor::~PartialChargeProcessor ( )

virtual

Destructor

Member Function Documentation

void BALL::PartialChargeProcessor::calculatePEOE

(

AtomContainer &

ac

)

Methods to calculate the PEOE charges of Gasteiger. This method can be called explicitely, not as processor.

void BALL::PartialChargeProcessor::getabcFactors_ ( Atom *  atom, float &  a, float &  b, float &  c  )

private

float BALL::PartialChargeProcessor::getElectronAffinity_ ( Element::AtomicNumber  atomic_number, Size  charge  )

private

float BALL::PartialChargeProcessor::getIonizationEnergy_ ( Element::AtomicNumber  atomic_number, Size  charge  )

private

virtual Processor::Result BALL::PartialChargeProcessor::operator() ( AtomContainer &  )

virtual

operator ()

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

PartialChargeProcessor& BALL::PartialChargeProcessor::operator=

(

const PartialChargeProcessor &

pc

)

Assignment operator

void BALL::PartialChargeProcessor::readElectronAffinities_ ( std::vector< float > &  electron_affinities )

private

std::pair<std::vector<float>, std::vector<float> > BALL::PartialChargeProcessor::readIonizationEnergies_ ( )

private

void BALL::PartialChargeProcessor::setDataFolder

(

const char *

folder

)

allows to set the data-folder without using BALL_DATA_PATH enviroment variable, which is useful for standalone applications

Member Data Documentation

String BALL::PartialChargeProcessor::data_folder_

private

Definition at line 99 of file partialChargeProcessor.h.

HashSet<Element::AtomicNumber> BALL::PartialChargeProcessor::warned_elements_

private

Definition at line 97 of file partialChargeProcessor.h.