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 ()

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

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

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

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

virtual

operator ()

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

Assignment operator

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