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)
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 ()

Assignment
NumberOfHydrogenBondDonors &	operator= (const NumberOfHydrogenBondDonors &nhbd)

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

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 \texttt{setExpression}, with an Expression string as parameter.

Definition at line 1162 of file simpleDescriptors.h.

Constructor & Destructor Documentation

NumberOfHydrogenBondDonors() [1/3]

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

)

Default constructor

NumberOfHydrogenBondDonors() [2/3]

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

const NumberOfHydrogenBondDonors &

nhbd

)

Copy constructor

NumberOfHydrogenBondDonors() [3/3]

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

const String &

expression

)

Expression constructor

~NumberOfHydrogenBondDonors()

virtual BALL::NumberOfHydrogenBondDonors::~NumberOfHydrogenBondDonors ( )

virtual

Destructor

Member Function Documentation

compute()

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

virtual

Reimplemented from BALL::Descriptor.

getExpression()

const String& BALL::NumberOfHydrogenBondDonors::getExpression

(

)

const

operator=()

NumberOfHydrogenBondDonors& BALL::NumberOfHydrogenBondDonors::operator=

(

const NumberOfHydrogenBondDonors &

nhbd

)

Assignment operator

setExpression()

void BALL::NumberOfHydrogenBondDonors::setExpression

(

const String &

expression

)