BALL  1.4.1
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List of all members
BALL::ConnectivityBase Class Reference

#include <BALL/QSAR/connectivityBase.h>

Inheritance diagram for BALL::ConnectivityBase:
BALL::Descriptor BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result > BALL::BalabanIndexJ BALL::ZagrebIndex

Public Member Functions

Constructors and Destructors
 ConnectivityBase ()
 ConnectivityBase (const ConnectivityBase &cb)
 ConnectivityBase (const String &name)
 ConnectivityBase (const String &name, const String &unit)
virtual ~ConnectivityBase ()
Assignment
virtual ConnectivityBaseoperator= (const ConnectivityBase &cb)
- 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
virtual double compute (AtomContainer &ac)
- Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
 UnaryProcessor ()
 UnaryProcessor (const UnaryProcessor &)
virtual ~UnaryProcessor ()
virtual bool start ()
virtual bool finish ()

Protected Member Functions

Predicates
bool isValid_ (AtomContainer &ac)
Predicates

Accessors

void computeAllDescriptors (AtomContainer &ac)
void calculate_ (AtomContainer &ac)
void recursion_ (std::vector< double > &dists, const Atom *source, HashMap< const Atom *, Size > &index_map)

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

Detailed Description

Generic QSAR molecular connectivity descriptors class \

Definition at line 25 of file connectivityBase.h.

Constructor & Destructor Documentation

BALL::ConnectivityBase::ConnectivityBase ( )

Default constructor

BALL::ConnectivityBase::ConnectivityBase ( const ConnectivityBase cb)

Copy constructor

BALL::ConnectivityBase::ConnectivityBase ( const String name)

Named constructor

BALL::ConnectivityBase::ConnectivityBase ( const String name,
const String unit 
)

Named unity constructor

virtual BALL::ConnectivityBase::~ConnectivityBase ( )
virtual

Destructor

Member Function Documentation

void BALL::ConnectivityBase::calculate_ ( AtomContainer ac)
protectedvirtual

Reimplemented from BALL::Descriptor.

void BALL::ConnectivityBase::computeAllDescriptors ( AtomContainer ac)
bool BALL::ConnectivityBase::isValid_ ( AtomContainer ac)
protectedvirtual

Reimplemented from BALL::Descriptor.

virtual ConnectivityBase& BALL::ConnectivityBase::operator= ( const ConnectivityBase cb)
virtual

Assignment operator

void BALL::ConnectivityBase::recursion_ ( std::vector< double > &  dists,
const Atom source,
HashMap< const Atom *, Size > &  index_map 
)
private