BALL  1.5.0
List of all members
BALL::TotalNegativePartialCharge Class Reference

#include <BALL/QSAR/partialChargeDescriptors.h>

Inheritance diagram for BALL::TotalNegativePartialCharge:
BALL::PartialChargeBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< ArgumentType, ResultType >

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< 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 adds up all negative partial charges over all atoms.

Definition at line 56 of file partialChargeDescriptors.h.

Constructor & Destructor Documentation

◆ TotalNegativePartialCharge() [1/2]

BALL::TotalNegativePartialCharge::TotalNegativePartialCharge ( )

Default constructor

◆ TotalNegativePartialCharge() [2/2]

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

Copy constructor

◆ ~TotalNegativePartialCharge()

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

Destructor

Member Function Documentation

◆ operator=()

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

Assignment operator