BALL  1.4.1
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Protected Member Functions | Private Attributes
BALL::Descriptor Class Reference

#include <BALL/QSAR/descriptor.h>

Inheritance diagram for BALL::Descriptor:
BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result > BALL::ConnectivityBase BALL::PartialChargeBase BALL::SimpleBase BALL::SurfaceBase BALL::BalabanIndexJ BALL::ZagrebIndex BALL::RelNegativePartialCharge BALL::RelPositivePartialCharge BALL::TotalNegativePartialCharge BALL::TotalPositivePartialCharge BALL::AtomicPolarizabilities BALL::AtomInformationContent BALL::BondPolarizabilities BALL::FormalCharge BALL::MeanAtomInformationContent BALL::MolecularWeight BALL::NumberOfAromaticAtoms BALL::NumberOfAromaticBonds BALL::NumberOfAtoms BALL::NumberOfBonds BALL::NumberOfBoron BALL::NumberOfBromine BALL::NumberOfCarbon BALL::NumberOfChlorine BALL::NumberOfDoubleBonds BALL::NumberOfFlourine BALL::NumberOfHeavyAtoms BALL::NumberOfHeavyBonds BALL::NumberOfHydrogen BALL::NumberOfHydrogenBondAcceptors BALL::NumberOfHydrogenBondDonors BALL::NumberOfHydrophobicAtoms BALL::NumberOfIodine BALL::NumberOfNitrogen BALL::NumberOfOxygen BALL::NumberOfPhosphorus BALL::NumberOfRotatableBonds BALL::NumberOfRotatableSingleBonds BALL::NumberOfSingleBonds BALL::NumberOfSulfur BALL::NumberOfTripleBonds BALL::PrincipalMomentOfInertia BALL::PrincipalMomentOfInertiaX BALL::PrincipalMomentOfInertiaY BALL::PrincipalMomentOfInertiaZ BALL::RelNumberOfRotatableBonds BALL::RelNumberOfRotatableSingleBonds BALL::SizeOfSSSR BALL::VertexAdjacency BALL::VertexAdjacencyEquality BALL::Density BALL::HydrophobicVdWSurface BALL::NegativePolarVdWSurface BALL::NegativeVdWSurface BALL::PolarVdWSurface BALL::PositivePolarVdWSurface BALL::PositiveVdWSurface BALL::RelHydrophobicVdWSurface BALL::RelNegativePolarVdWSurface BALL::RelNegativeVdWSurface BALL::RelPolarVdWSurface BALL::RelPositivePolarVdWSurface BALL::RelPositiveVdWSurface BALL::VdWSurface BALL::VdWVolume

List of all members.

Public Member Functions

Constructors and Destructors
 Descriptor ()
 Descriptor (const Descriptor &descriptor)
 Descriptor (const String &name)
 Descriptor (const String &name, const String &unit)
virtual ~Descriptor ()
Assignment
Descriptoroperator= (const Descriptor &descriptor)
Processor-related methods
Processor::Result operator() (AtomContainer &ac)
Accessors
const StringgetName () const
void setName (const String &name)
void setUnit (const String &name)
const StringgetUnit () const
virtual double compute (AtomContainer &ac)

Protected Member Functions

virtual void calculate_ (AtomContainer &ac)
Predicates
virtual bool isValid_ (AtomContainer &ac)

Private Attributes

String name_
String unit_

Detailed Description

Generic QSAR molecular descriptor class. \

Definition at line 25 of file descriptor.h.


Constructor & Destructor Documentation

Default constructor

BALL::Descriptor::Descriptor ( const Descriptor descriptor)

Copy constructor

Named constructor

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

Named unit constructor

virtual BALL::Descriptor::~Descriptor ( ) [virtual]

Destructor


Member Function Documentation

virtual void BALL::Descriptor::calculate_ ( AtomContainer ac) [protected, virtual]
virtual double BALL::Descriptor::compute ( AtomContainer ac) [virtual]
virtual bool BALL::Descriptor::isValid_ ( AtomContainer ac) [protected, virtual]
Processor::Result BALL::Descriptor::operator() ( AtomContainer ) [virtual]

operator ()

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

Descriptor& BALL::Descriptor::operator= ( const Descriptor descriptor)

Assignment operator

void BALL::Descriptor::setName ( const String name)
void BALL::Descriptor::setUnit ( const String name)

Member Data Documentation

Definition at line 121 of file descriptor.h.

Definition at line 126 of file descriptor.h.

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