BALL  1.4.1
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BALL::TotalNegativePartialCharge Class Reference

#include <BALL/QSAR/partialChargeDescriptors.h>

Inheritance diagram for BALL::TotalNegativePartialCharge:
BALL::PartialChargeBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

Public Member Functions

Constructors and Destructors
 TotalNegativePartialCharge ()
 TotalNegativePartialCharge (const TotalNegativePartialCharge &tnpc)
virtual ~TotalNegativePartialCharge ()
Assignment
TotalNegativePartialChargeoperator= (const TotalNegativePartialCharge &tnpc)
- 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 ()
PartialChargeBaseoperator= (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 ()
Descriptoroperator= (const Descriptor &descriptor)
Processor::Result operator() (AtomContainer &ac)
const StringgetName () const
void setName (const String &name)
void setUnit (const String &name)
const StringgetUnit () 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< AtomContainer, Processor::Result >
typedef Processor::Result result_type
typedef AtomContainer argument_type
typedef AtomContainerargument_reference
typedef const AtomContainerconst_argument_reference
typedef AtomContainerargument_pointer
typedef const AtomContainerconst_argument_pointer
- Protected Member Functions inherited from BALL::PartialChargeBase
bool isValid_ (AtomContainer &ac)
void calculate_ (AtomContainer &ac)
- Protected Attributes inherited from BALL::PartialChargeBase
String data_folder_

Detailed Description

This descriptor adds up all negative partial charges over all atoms.

Definition at line 56 of file partialChargeDescriptors.h.

Constructor & Destructor Documentation

BALL::TotalNegativePartialCharge::TotalNegativePartialCharge ( )

Default constructor

BALL::TotalNegativePartialCharge::TotalNegativePartialCharge ( const TotalNegativePartialCharge tnpc)

Copy constructor

virtual BALL::TotalNegativePartialCharge::~TotalNegativePartialCharge ( )
virtual

Destructor

Member Function Documentation

TotalNegativePartialCharge& BALL::TotalNegativePartialCharge::operator= ( const TotalNegativePartialCharge tnpc)

Assignment operator