BALL 1.5.0
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BALL::FormalCharge Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::FormalCharge:
BALL::SimpleBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< ArgumentType, ResultType >

Public Member Functions

Constructors and Destructors
 FormalCharge ()
 
 FormalCharge (const FormalCharge &fc)
 
virtual ~FormalCharge ()
 
Assignment
FormalChargeoperator= (const FormalCharge &fc)
 
- Public Member Functions inherited from BALL::SimpleBase
 SimpleBase ()
 
 SimpleBase (const SimpleBase &sb)
 
 SimpleBase (const String &name)
 
 SimpleBase (const String &name, const String &unit)
 
virtual ~SimpleBase ()
 
virtual SimpleBaseoperator= (const SimpleBase &sb)
 
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::SimpleBase
bool isValid_ (AtomContainer &ac)
 
void calculate_ (AtomContainer &ac)
 
- Protected Member Functions inherited from BALL::Descriptor

Detailed Description

This descriptor adds up the formal charges.

Definition at line 633 of file simpleDescriptors.h.

Constructor & Destructor Documentation

◆ FormalCharge() [1/2]

BALL::FormalCharge::FormalCharge ( )

Default constructor

◆ FormalCharge() [2/2]

BALL::FormalCharge::FormalCharge ( const FormalCharge fc)

Copy constructor

◆ ~FormalCharge()

virtual BALL::FormalCharge::~FormalCharge ( )
virtual

Destructor

Member Function Documentation

◆ operator=()

FormalCharge & BALL::FormalCharge::operator= ( const FormalCharge fc)

Assignment operator