BALL 1.5.0
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BALL::PartialChargeProcessor Class Reference

#include <BALL/QSAR/partialChargeProcessor.h>

Inheritance diagram for BALL::PartialChargeProcessor:
BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< ArgumentType, ResultType >

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)
 
- Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
 UnaryProcessor ()
 
 UnaryProcessor (const UnaryProcessor &)
 
virtual ~UnaryProcessor ()
 
virtual bool start ()
 
virtual bool finish ()
 

Processor-realted methods

virtual Processor::Result operator() (AtomContainer &ac)
 

Additional Inherited Members

- Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType result_type
 
typedef ArgumentType argument_type
 
typedef ArgumentType & argument_reference
 
typedef const ArgumentType & const_argument_reference
 
typedef ArgumentType * argument_pointer
 
typedef const ArgumentType * const_argument_pointer
 

Detailed Description

Generic . \

Definition at line 23 of file partialChargeProcessor.h.

Constructor & Destructor Documentation

◆ PartialChargeProcessor() [1/2]

BALL::PartialChargeProcessor::PartialChargeProcessor ( )

Default constructor

◆ PartialChargeProcessor() [2/2]

BALL::PartialChargeProcessor::PartialChargeProcessor ( const PartialChargeProcessor pc)

Copy contructor

◆ ~PartialChargeProcessor()

virtual BALL::PartialChargeProcessor::~PartialChargeProcessor ( )
virtual

Destructor

Member Function Documentation

◆ calculatePEOE()

void BALL::PartialChargeProcessor::calculatePEOE ( AtomContainer ac)

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

◆ operator()()

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

operator ()

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

◆ operator=()

PartialChargeProcessor & BALL::PartialChargeProcessor::operator= ( const PartialChargeProcessor pc)

Assignment operator

◆ setDataFolder()

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