BALL::PartialChargeProcessor Class Reference

#include <BALL/QSAR/partialChargeProcessor.h>

Inheritance diagram for BALL::PartialChargeProcessor:

[legend]

List of all members.

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)
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)

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Detailed Description

Generic . \

Definition at line 23 of file partialChargeProcessor.h.

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Constructor & Destructor Documentation

BALL::PartialChargeProcessor::PartialChargeProcessor

(

)

Default constructor

BALL::PartialChargeProcessor::PartialChargeProcessor

(

const PartialChargeProcessor &

pc

)

Copy contructor

virtual BALL::PartialChargeProcessor::~PartialChargeProcessor

(

)

[virtual]

Destructor

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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

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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.