BALL 1.5.0
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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::AtomInformationContent BALL::AtomicPolarizabilities 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

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)
 
- Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
 UnaryProcessor ()
 
 UnaryProcessor (const UnaryProcessor &)
 
virtual ~UnaryProcessor ()
 
virtual bool start ()
 
virtual bool finish ()
 

Predicates

virtual bool isValid_ (AtomContainer &ac)
 

Accessors

const StringgetName () const
 
void setName (const String &name)
 
void setUnit (const String &name)
 
const StringgetUnit () const
 
virtual double compute (AtomContainer &ac)
 
virtual 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 descriptor class. \

Definition at line 25 of file descriptor.h.

Constructor & Destructor Documentation

◆ Descriptor() [1/4]

BALL::Descriptor::Descriptor ( )

Default constructor

◆ Descriptor() [2/4]

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

Copy constructor

◆ Descriptor() [3/4]

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

Named constructor

◆ Descriptor() [4/4]

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

Named unit constructor

◆ ~Descriptor()

virtual BALL::Descriptor::~Descriptor ( )
virtual

Destructor

Member Function Documentation

◆ calculate_()

virtual void BALL::Descriptor::calculate_ ( AtomContainer & ac)
protectedvirtual

◆ compute()

◆ getName()

const String & BALL::Descriptor::getName ( ) const

◆ getUnit()

const String & BALL::Descriptor::getUnit ( ) const

◆ isValid_()

virtual bool BALL::Descriptor::isValid_ ( AtomContainer & ac)
protectedvirtual

◆ operator()()

Processor::Result BALL::Descriptor::operator() ( AtomContainer & )
virtual

operator ()

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

◆ operator=()

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

Assignment operator

◆ setName()

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

◆ setUnit()

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