BALL 1.5.0
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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< ArgumentType, ResultType >

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)
 
- 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 ()
 

Assignment

NumberOfHydrogenBondDonorsoperator= (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)