BALL  1.4.1
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BALL::BalabanIndexJ Class Reference

#include <BALL/QSAR/connectivityDescriptors.h>

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

Public Member Functions

Constructors and Destructors
 BalabanIndexJ ()
 BalabanIndexJ (const BalabanIndexJ &bij)
virtual ~BalabanIndexJ ()
Assignment
BalabanIndexJoperator= (const BalabanIndexJ &bij)
- Public Member Functions inherited from BALL::ConnectivityBase
 ConnectivityBase ()
 ConnectivityBase (const ConnectivityBase &cb)
 ConnectivityBase (const String &name)
 ConnectivityBase (const String &name, const String &unit)
virtual ~ConnectivityBase ()
virtual ConnectivityBaseoperator= (const ConnectivityBase &cb)
void computeAllDescriptors (AtomContainer &ac)
- 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 ()

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::ConnectivityBase
bool isValid_ (AtomContainer &ac)
void calculate_ (AtomContainer &ac)

Detailed Description

The Balaban index J is topological index. It is calculated using the distance matrix with weighted edges of the molecular graph: 1 for single bonds, ${1}{2}$ for double bonds, ${1}{3}$ for triple bonds and ${2}{3}$ for aromatic bonds. ( J = {q}{(q-n+2)} {{adjac.}i,j} (s_i,s_j)^{-{1}{2}} ), $s_i$ and $s_j$ denotes the row sum of the distance matrix of atom $i$ and $j$.

Definition at line 65 of file connectivityDescriptors.h.

Constructor & Destructor Documentation

BALL::BalabanIndexJ::BalabanIndexJ ( )

Default constructor

BALL::BalabanIndexJ::BalabanIndexJ ( const BalabanIndexJ bij)

Copy constructor

virtual BALL::BalabanIndexJ::~BalabanIndexJ ( )
virtual

Destructor

Member Function Documentation

BalabanIndexJ& BALL::BalabanIndexJ::operator= ( const BalabanIndexJ bij)

Assignment Operator