#include <BALL/QSAR/partialChargeDescriptors.h>

Inheritance diagram for BALL::RelNegativePartialCharge:

Public Member Functions
Constructors and Destructors
	RelNegativePartialCharge ()

	RelNegativePartialCharge (const RelNegativePartialCharge &rppc)

virtual	~RelNegativePartialCharge ()

Assignment
RelNegativePartialCharge &	operator= (const RelNegativePartialCharge &rnpc)

Public Member Functions inherited from BALL::PartialChargeBase
	PartialChargeBase ()

	PartialChargeBase (const PartialChargeBase &pcb)

	PartialChargeBase (const String &name)

	PartialChargeBase (const String &name, const String &unit)

virtual	~PartialChargeBase ()

PartialChargeBase &	operator= (const PartialChargeBase &pcb)

void	computeAllDescriptors (AtomContainer &ac)

void	setDataFolder (const char *folder)

Public Member Functions inherited from BALL::Descriptor
	Descriptor ()

	Descriptor (const Descriptor &descriptor)

	Descriptor (const String &name)

	Descriptor (const String &name, const String &unit)

virtual	~Descriptor ()

Descriptor &	operator= (const Descriptor &descriptor)

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

const String &	getName () const

void	setName (const String &name)

void	setUnit (const String &name)

const String &	getUnit () const

virtual double	compute (AtomContainer &ac)

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< 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

Protected Member Functions inherited from BALL::PartialChargeBase
bool	isValid_ (AtomContainer &ac)

void	calculate_ (AtomContainer &ac)

Protected Member Functions inherited from BALL::Descriptor
Protected Attributes inherited from BALL::PartialChargeBase
String	data_folder_

Detailed Description

This descriptor returns the fraction of negative partial charges, which is calculated by deviding the most negative partial charge value by the sum of negative partial charges.

Definition at line 130 of file partialChargeDescriptors.h.

Constructor & Destructor Documentation

◆ RelNegativePartialCharge() [1/2]

BALL::RelNegativePartialCharge::RelNegativePartialCharge ( )

Default constructor

◆ RelNegativePartialCharge() [2/2]

BALL::RelNegativePartialCharge::RelNegativePartialCharge ( const RelNegativePartialCharge & rppc )

Copy constructor

◆ ~RelNegativePartialCharge()

virtual BALL::RelNegativePartialCharge::~RelNegativePartialCharge ( )

virtual

Destructor

Member Function Documentation

◆ operator=()

RelNegativePartialCharge& BALL::RelNegativePartialCharge::operator= ( const RelNegativePartialCharge & rnpc )

Assignment operator

Public Member Functions