BALL  1.5.0
List of all members
BALL::RelNumberOfRotatableSingleBonds Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

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

Public Member Functions

Constructors and Destructors
 RelNumberOfRotatableSingleBonds ()
 
 RelNumberOfRotatableSingleBonds (const RelNumberOfRotatableSingleBonds &rnrsb)
 
virtual ~RelNumberOfRotatableSingleBonds ()
 
Assignment
RelNumberOfRotatableSingleBondsoperator= (const RelNumberOfRotatableSingleBonds &rnrsb)
 
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 ()
 

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 AtomContainerargument_pointer
 
- Public Attributes inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
const typedef AtomContainerconst_argument_reference
 
const typedef AtomContainerconst_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 counts the fraction of the rotatble single bonds. This is the number of rotatble single bonds devided by the number of single bonds.

Definition at line 820 of file simpleDescriptors.h.

Constructor & Destructor Documentation

◆ RelNumberOfRotatableSingleBonds() [1/2]

BALL::RelNumberOfRotatableSingleBonds::RelNumberOfRotatableSingleBonds ( )

Default constructor

◆ RelNumberOfRotatableSingleBonds() [2/2]

BALL::RelNumberOfRotatableSingleBonds::RelNumberOfRotatableSingleBonds ( const RelNumberOfRotatableSingleBonds rnrsb)

Copy constructor

◆ ~RelNumberOfRotatableSingleBonds()

virtual BALL::RelNumberOfRotatableSingleBonds::~RelNumberOfRotatableSingleBonds ( )
virtual

Destructor

Member Function Documentation

◆ compute()

double BALL::RelNumberOfRotatableSingleBonds::compute ( AtomContainer ac)
virtual

Accessors

Reimplemented from BALL::Descriptor.

◆ operator=()

RelNumberOfRotatableSingleBonds& BALL::RelNumberOfRotatableSingleBonds::operator= ( const RelNumberOfRotatableSingleBonds rnrsb)

Assignment operator