BALL::PartialChargeProcessor Class Reference

#include <BALL/QSAR/partialChargeProcessor.h>

Inheritance diagram for BALL::PartialChargeProcessor:
BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

List of all members.


Public Member Functions

Constructors and Destructors
 PartialChargeProcessor ()
 PartialChargeProcessor (const PartialChargeProcessor &pc)
virtual ~PartialChargeProcessor ()
Assignment
PartialChargeProcessoroperator= (const PartialChargeProcessor &pc)
Accessors
void calculatePEOE (AtomContainer &ac)
void setDataFolder (const char *folder)
Processor-realted methods
virtual Processor::Result operator() (AtomContainer &ac)

Private Member Functions

std::pair< std::vector< float >
, std::vector< float > > 
readIonizationEnergies_ ()
Processor-realted methods
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)

Private Attributes

HashSet< Element::AtomicNumberwarned_elements_
String data_folder_

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

Definition at line 99 of file partialChargeProcessor.h.

Definition at line 97 of file partialChargeProcessor.h.


Generated on Tue Dec 7 19:12:55 2010 for BALL by  doxygen 1.5.9