BALL 1.5.0
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BALL::PartialChargeBase Class Reference

#include <BALL/QSAR/partialChargeBase.h>

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

Public Member Functions

Constructors and Destructors
 PartialChargeBase ()
 
 PartialChargeBase (const PartialChargeBase &pcb)
 
 PartialChargeBase (const String &name)
 
 PartialChargeBase (const String &name, const String &unit)
 
virtual ~PartialChargeBase ()
 
Assignment
PartialChargeBaseoperator= (const PartialChargeBase &pcb)
 
- 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 ()
 

Protected Member Functions

Predicates
bool isValid_ (AtomContainer &ac)
 
- Protected Member Functions inherited from BALL::Descriptor

Accessors

String data_folder_
 
void computeAllDescriptors (AtomContainer &ac)
 
void setDataFolder (const char *folder)
 
void calculate_ (AtomContainer &ac)
 

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
 

Detailed Description

Generic QSAR molecular partial charge descriptor class \

Definition at line 18 of file partialChargeBase.h.

Constructor & Destructor Documentation

◆ PartialChargeBase() [1/4]

BALL::PartialChargeBase::PartialChargeBase ( )

Default constructor

◆ PartialChargeBase() [2/4]

BALL::PartialChargeBase::PartialChargeBase ( const PartialChargeBase & pcb)

Copy constructor

◆ PartialChargeBase() [3/4]

BALL::PartialChargeBase::PartialChargeBase ( const String & name)

Named constructor

◆ PartialChargeBase() [4/4]

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

Named unity constructor

◆ ~PartialChargeBase()

virtual BALL::PartialChargeBase::~PartialChargeBase ( )
virtual

Destructor

Member Function Documentation

◆ calculate_()

void BALL::PartialChargeBase::calculate_ ( AtomContainer & ac)
protectedvirtual

Reimplemented from BALL::Descriptor.

◆ computeAllDescriptors()

void BALL::PartialChargeBase::computeAllDescriptors ( AtomContainer & ac)

◆ isValid_()

bool BALL::PartialChargeBase::isValid_ ( AtomContainer & ac)
protectedvirtual

Reimplemented from BALL::Descriptor.

◆ operator=()

PartialChargeBase & BALL::PartialChargeBase::operator= ( const PartialChargeBase & pcb)

Assignment Operator

◆ setDataFolder()

void BALL::PartialChargeBase::setDataFolder ( const char * folder)

Member Data Documentation

◆ data_folder_

String BALL::PartialChargeBase::data_folder_
protected

Definition at line 79 of file partialChargeBase.h.