BALL  1.4.1
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Protected Attributes | List of all members
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)
Predicates

Protected Attributes

String data_folder_

Accessors

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

BALL::PartialChargeBase::PartialChargeBase ( )

Default constructor

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

Copy constructor

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

Named constructor

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

Named unity constructor

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

Destructor

Member Function Documentation

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

Reimplemented from BALL::Descriptor.

void BALL::PartialChargeBase::computeAllDescriptors ( AtomContainer ac)
bool BALL::PartialChargeBase::isValid_ ( AtomContainer ac)
protectedvirtual

Reimplemented from BALL::Descriptor.

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

Assignment Operator

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

Member Data Documentation

String BALL::PartialChargeBase::data_folder_
protected

Definition at line 79 of file partialChargeBase.h.