OpenBabel::OBNodeBase

OBNodeBase Class Reference

Node Base Class. More...

#include <base.h>

Inheritance diagram for OBNodeBase:

Inheritance graph
[legend]
List of all members.

Public Member Functions

 OBNodeBase ()
 Constructor.
virtual ~OBNodeBase ()
 Destructor.
virtual unsigned int GetIdx () const
void SetIdx (int idx)
 Set my unique node number.
virtual OBGraphBase * GetParent ()
void SetParent (OBGraphBase *)
 Set my parent graph.
void AddEdge (OBEdgeBase *b)
 Add an edge. Assumes this node is an endpoint of b.
virtual unsigned int GetValence () const
 How many edges?
OBNodeBase * BeginNbr (std::vector< OBEdgeBase * >::iterator &)
 Iterate over my edges, returning my connected nodes.
OBNodeBase * NextNbr (std::vector< OBEdgeBase * >::iterator &)
OBEdgeBase * Begin (std::vector< OBEdgeBase * >::iterator &)
 Iterate over my edges, returning the edges.
OBEdgeBase * Next (std::vector< OBEdgeBase * >::iterator &)
virtual bool IsConnected (OBNodeBase *)
 Is OBNodeBase* a beginning or end of some edge of mine?
void Error (int f)
 Used to signal erroneously calling some of the nonfunctional members.
virtual OBBase * DoTransformations (const std::map< std::string, std::string > *pOptions)
Nonfunctional members
Nonfunctional or unused members of OpenBabel::OBNodeBase are to be added by a derived class (e.g., OpenBabel::OBAtom)

virtual int GetFormalCharge () const
virtual unsigned int ExplicitHydrogenCount () const
virtual unsigned int ImplicitHydrogenCount () const
virtual unsigned int GetImplicitValence () const
virtual unsigned int GetHvyValence () const
virtual unsigned int KBOSum () const
virtual unsigned int GetHyb () const
virtual unsigned int MemberOfRingCount () const
virtual unsigned int GetAtomicNum () const
virtual void SetMatch (OBNodeBase *)
virtual void SetAromatic ()
virtual bool IsInRingSize (int) const
virtual bool IsAromatic () const
virtual bool IsInRing () const
virtual bool Eval (OBNodeBase *) const
virtual OBNodeBase * GetMatch ()

Static Public Member Functions

static const char * ClassDescription ()

Public Attributes

bool Visit
 Used internally by graph traversal algorithms.

Protected Attributes

unsigned short int _idx
 What is my unique node index? GetIdx(), SetIdx(int idx).
OBGraphBase * _parent
 To which graph do I belong? GetParent(), SetParent(OBGraphBase*).
std::vector< OBEdgeBase * > _vbond
 What edges or bonds do I have?

Detailed Description

Node Base Class.

The base class for nodes (e.g. atoms) in a graph-theoretical representation.

Constructor & Destructor Documentation

OBNodeBase (  )  [inline]

Constructor.

virtual ~OBNodeBase (  )  [inline, virtual]

Destructor.

Member Function Documentation

virtual unsigned int GetIdx (  )  const [inline, virtual]

Reimplemented in OBAtom.

void SetIdx ( int  idx  )  [inline]

Set my unique node number.

Reimplemented in OBAtom.

virtual OBGraphBase* GetParent (  )  [inline, virtual]

void SetParent ( OBGraphBase *   ) 

Set my parent graph.

void AddEdge ( OBEdgeBase *  b  )  [inline]

Add an edge. Assumes this node is an endpoint of b.

virtual unsigned int GetValence (  )  const [inline, virtual]

How many edges?

Reimplemented in OBAtom.

OBNodeBase * BeginNbr ( std::vector< OBEdgeBase * >::iterator &   ) 

Iterate over my edges, returning my connected nodes.

OBNodeBase * NextNbr ( std::vector< OBEdgeBase * >::iterator &   ) 

OBEdgeBase* Begin ( std::vector< OBEdgeBase * >::iterator &   ) 

Iterate over my edges, returning the edges.

OBEdgeBase* Next ( std::vector< OBEdgeBase * >::iterator &   ) 

bool IsConnected ( OBNodeBase *   )  [virtual]

Is OBNodeBase* a beginning or end of some edge of mine?

void Error ( int  f  )  [inline]

Used to signal erroneously calling some of the nonfunctional members.

virtual int GetFormalCharge (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int ExplicitHydrogenCount (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int ImplicitHydrogenCount (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int GetImplicitValence (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int GetHvyValence (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int KBOSum (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int GetHyb (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int MemberOfRingCount (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual unsigned int GetAtomicNum (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual void SetMatch ( OBNodeBase *   )  [inline, virtual]

virtual void SetAromatic (  )  [inline, virtual]

Reimplemented in OBAtom.

virtual bool IsInRingSize ( int   )  const [inline, virtual]

Reimplemented in OBAtom.

virtual bool IsAromatic (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual bool IsInRing (  )  const [inline, virtual]

Reimplemented in OBAtom.

virtual bool Eval ( OBNodeBase *   )  const [inline, virtual]

virtual OBNodeBase* GetMatch (  )  [inline, virtual]

virtual OBBase* DoTransformations ( const std::map< std::string, std::string > *  pOptions  )  [inline, virtual, inherited]

Reimplemented in OBMol.

static const char* ClassDescription (  )  [inline, static, inherited]

Reimplemented in OBMol.

Member Data Documentation

unsigned short int _idx [protected]

What is my unique node index? GetIdx(), SetIdx(int idx).

OBGraphBase* _parent [protected]

To which graph do I belong? GetParent(), SetParent(OBGraphBase*).

std::vector<OBEdgeBase*> _vbond [protected]

What edges or bonds do I have?

See also:
AddEdge(), GetValence(), This node is assumed to be one of the edge endpoints.

bool Visit

Used internally by graph traversal algorithms.

The documentation for this class was generated from the following files: