BALL  1.4.1
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Protected Attributes
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

List of all members.

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)

Protected Member Functions

Predicates
bool isValid_ (AtomContainer &ac)

Protected Attributes

String data_folder_

Accessors

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

Detailed Description

Generic QSAR molecular partial charge descriptor class \

Definition at line 18 of file partialChargeBase.h.


Constructor & Destructor Documentation

Default constructor

Copy constructor

Named constructor

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

Named unity constructor

Destructor


Member Function Documentation

void BALL::PartialChargeBase::calculate_ ( AtomContainer ac) [protected, virtual]

Reimplemented from BALL::Descriptor.

bool BALL::PartialChargeBase::isValid_ ( AtomContainer ac) [protected, virtual]

Reimplemented from BALL::Descriptor.

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

Assignment Operator

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

Member Data Documentation

Definition at line 79 of file partialChargeBase.h.

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