BALL 1.5.0
Loading...
Searching...
No Matches
List of all members
BALL::RelNumberOfRotatableBonds Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::RelNumberOfRotatableBonds:
BALL::SimpleBase BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< ArgumentType, ResultType >

Public Member Functions

Constructors and Destructors
 RelNumberOfRotatableBonds ()
 
 RelNumberOfRotatableBonds (const RelNumberOfRotatableBonds &rnrb)
 
virtual ~RelNumberOfRotatableBonds ()
 
Assignment
RelNumberOfRotatableBondsoperator= (const RelNumberOfRotatableBonds &rnrb)
 
Accessors
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< 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 fraction of rotatble bonds. It is calculated by deviding the number of rotatable bonds by the number of bonds

Definition at line 967 of file simpleDescriptors.h.

Constructor & Destructor Documentation

◆ RelNumberOfRotatableBonds() [1/2]

BALL::RelNumberOfRotatableBonds::RelNumberOfRotatableBonds ( )

Default constructor

◆ RelNumberOfRotatableBonds() [2/2]

BALL::RelNumberOfRotatableBonds::RelNumberOfRotatableBonds ( const RelNumberOfRotatableBonds rnrb)

Copy constructor

◆ ~RelNumberOfRotatableBonds()

virtual BALL::RelNumberOfRotatableBonds::~RelNumberOfRotatableBonds ( )
virtual

Destructor

Member Function Documentation

◆ compute()

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

Reimplemented from BALL::Descriptor.

◆ operator=()

RelNumberOfRotatableBonds & BALL::RelNumberOfRotatableBonds::operator= ( const RelNumberOfRotatableBonds rnrb)

Assignment operator