BALL  1.4.1
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Private Attributes | List of all members
BALL::NumberOfHydrogenBondDonors Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::NumberOfHydrogenBondDonors:
BALL::SimpleBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

Public Member Functions

Constructors and Destructors
 NumberOfHydrogenBondDonors ()
 NumberOfHydrogenBondDonors (const NumberOfHydrogenBondDonors &nhbd)
 NumberOfHydrogenBondDonors (const String &expression)
virtual ~NumberOfHydrogenBondDonors ()
Accessors
void setExpression (const String &expression)
const StringgetExpression () const
double compute (AtomContainer &ac)
Assignment
NumberOfHydrogenBondDonorsoperator= (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 SimpleBaseoperator= (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 ()
Descriptoroperator= (const Descriptor &descriptor)
Processor::Result operator() (AtomContainer &ac)
const StringgetName () const
void setName (const String &name)
void setUnit (const String &name)
const StringgetUnit () 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 AtomContainerargument_reference
typedef const AtomContainerconst_argument_reference
typedef AtomContainerargument_pointer
typedef const AtomContainerconst_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.