BALL::NumberOfHydrogenBondAcceptors Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::NumberOfHydrogenBondAcceptors:

Public Member Functions
Constructors and Destructors
	NumberOfHydrogenBondAcceptors ()
	NumberOfHydrogenBondAcceptors (const NumberOfHydrogenBondAcceptors &nhba)
	NumberOfHydrogenBondAcceptors (const String &expression)
virtual	~NumberOfHydrogenBondAcceptors ()
const String &	getExpression () const
void	setExpression (const String &expression)
double	compute (AtomContainer &ac)
Assignment
NumberOfHydrogenBondAcceptors &	operator= (const NumberOfHydrogenBondAcceptors &nhba)
Public Member Functions inherited from BALL::SimpleBase
	SimpleBase ()
	SimpleBase (const SimpleBase &sb)
	SimpleBase (const String &name)
	SimpleBase (const String &name, const String &unit)
virtual	~SimpleBase ()
virtual SimpleBase &	operator= (const SimpleBase &sb)
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
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 ()
Descriptor &	operator= (const Descriptor &descriptor)
Processor::Result	operator() (AtomContainer &ac)
const String &	getName () const
void	setName (const String &name)
void	setUnit (const String &name)
const String &	getUnit () const
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()
virtual bool	finish ()

Private Attributes
String	expression_

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
typedef Processor::Result	result_type
typedef AtomContainer	argument_type
typedef AtomContainer &	argument_reference
typedef const AtomContainer &	const_argument_reference
typedef AtomContainer *	argument_pointer
typedef const AtomContainer *	const_argument_pointer
Protected Member Functions inherited from BALL::SimpleBase
void	calculate_ (AtomContainer &ac)
bool	isValid_ (AtomContainer &ac)
Predicates

Detailed Description

This descriptor returns the number of hydrogen bonds acceptor atoms. If other set of atoms should be considered as hydrogen bond acceptors then this can be set via setExpression with an Expression string as parameter.

Definition at line 1097 of file simpleDescriptors.h.

Constructor & Destructor Documentation

BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors

(

)

Default constructor

BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors

(

const NumberOfHydrogenBondAcceptors &

nhba

)

Copy constructor

BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors

(

const String &

expression

)

Expression constructor

virtual BALL::NumberOfHydrogenBondAcceptors::~NumberOfHydrogenBondAcceptors ( )

virtual

Destructor

Member Function Documentation

double BALL::NumberOfHydrogenBondAcceptors::compute ( AtomContainer &  ac )

virtual

Reimplemented from BALL::Descriptor.

const String& BALL::NumberOfHydrogenBondAcceptors::getExpression

(

)

const

Accessors

NumberOfHydrogenBondAcceptors& BALL::NumberOfHydrogenBondAcceptors::operator=

(

const NumberOfHydrogenBondAcceptors &

nhba

)

Assignment operator

void BALL::NumberOfHydrogenBondAcceptors::setExpression

(

const String &

expression

)

Member Data Documentation

String BALL::NumberOfHydrogenBondAcceptors::expression_

private

Definition at line 1155 of file simpleDescriptors.h.