BALL::NumberOfHydrogenBondDonors Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::NumberOfHydrogenBondDonors:

Public Member Functions
Constructors and Destructors
	NumberOfHydrogenBondDonors ()
	NumberOfHydrogenBondDonors (const NumberOfHydrogenBondDonors &nhbd)
	NumberOfHydrogenBondDonors (const String &expression)
virtual	~NumberOfHydrogenBondDonors ()
Accessors
void	setExpression (const String &expression)
const String &	getExpression () const
double	compute (AtomContainer &ac)
Assignment
NumberOfHydrogenBondDonors &	operator= (const NumberOfHydrogenBondDonors &nhbd)
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 the hydrogen bond donors of the molecule. If another set of atoms want to be used, it can be set via {setExpression}, with an Expression string as parameter.

Definition at line 1162 of file simpleDescriptors.h.

Constructor & Destructor Documentation

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

)

Default constructor

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

const NumberOfHydrogenBondDonors &

nhbd

)

Copy constructor

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

const String &

expression

)

Expression constructor

virtual BALL::NumberOfHydrogenBondDonors::~NumberOfHydrogenBondDonors ( )

virtual

Destructor

Member Function Documentation

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

virtual

Reimplemented from BALL::Descriptor.

const String& BALL::NumberOfHydrogenBondDonors::getExpression

(

)

const

NumberOfHydrogenBondDonors& BALL::NumberOfHydrogenBondDonors::operator=

(

const NumberOfHydrogenBondDonors &

nhbd

)

Assignment operator

void BALL::NumberOfHydrogenBondDonors::setExpression

(

const String &

expression

)

Member Data Documentation

String BALL::NumberOfHydrogenBondDonors::expression_

private

Definition at line 1219 of file simpleDescriptors.h.