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vtkSimpleBondPerceiver Class Reference

Create a simple guess of a molecule's topology. More...

#include <vtkSimpleBondPerceiver.h>

Inheritance diagram for vtkSimpleBondPerceiver:
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Collaboration diagram for vtkSimpleBondPerceiver:
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Public Types

typedef vtkMoleculeAlgorithm Superclass
 
- Public Types inherited from vtkMoleculeAlgorithm
typedef vtkAlgorithm Superclass
 

Public Member Functions

virtual int IsA (const char *type)
 
vtkSimpleBondPerceiverNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent)
 
virtual void SetTolerance (float)
 
virtual float GetTolerance ()
 
- Public Member Functions inherited from vtkMoleculeAlgorithm
vtkMoleculeAlgorithmNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent)
 
vtkDataObject * GetInput ()
 
vtkDataObject * GetInput (int port)
 
vtkMolecule * GetMoleculeInput (int port)
 
vtkMolecule * GetOutput ()
 
vtkMolecule * GetOutput (int)
 
virtual void SetOutput (vtkMolecule *d)
 
virtual int ProcessRequest (vtkInformation *, vtkInformationVector **, vtkInformationVector *)
 
void SetInputData (vtkDataObject *)
 
void SetInputData (int, vtkDataObject *)
 
void AddInputData (vtkDataObject *)
 
void AddInputData (int, vtkDataObject *)
 

Static Public Member Functions

static vtkSimpleBondPerceiverNew ()
 
static int IsTypeOf (const char *type)
 
static vtkSimpleBondPerceiverSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkMoleculeAlgorithm
static vtkMoleculeAlgorithmNew ()
 
static int IsTypeOf (const char *type)
 
static vtkMoleculeAlgorithmSafeDownCast (vtkObjectBase *o)
 

Protected Member Functions

virtual vtkObjectBase * NewInstanceInternal () const
 
 vtkSimpleBondPerceiver ()
 
 ~vtkSimpleBondPerceiver ()
 
virtual int RequestData (vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
 
- Protected Member Functions inherited from vtkMoleculeAlgorithm
 vtkMoleculeAlgorithm ()
 
 ~vtkMoleculeAlgorithm ()
 
virtual int RequestInformation (vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
 
virtual int FillOutputPortInformation (int port, vtkInformation *info)
 
virtual int FillInputPortInformation (int port, vtkInformation *info)
 
virtual int RequestUpdateExtent (vtkInformation *, vtkInformationVector **, vtkInformationVector *)
 

Protected Attributes

float Tolerance
 

Detailed Description

Create a simple guess of a molecule's topology.

vtkSimpleBondPerceiver performs a simple check of all interatomic distances and adds a single bond between atoms that are reasonably close. If the interatomic distance is less than the sum of the two atom's covalent radii plus a tolerance, a single bond is added.

Warning
This algorithm does not consider valences, hybridization, aromaticity, or anything other than atomic separations. It will not produce anything other than single bonds.
Tests:
vtkSimpleBondPerceiver (Tests)

Definition at line 45 of file vtkSimpleBondPerceiver.h.

Member Typedef Documentation

Definition at line 50 of file vtkSimpleBondPerceiver.h.

Constructor & Destructor Documentation

vtkSimpleBondPerceiver::vtkSimpleBondPerceiver ( )
protected
vtkSimpleBondPerceiver::~vtkSimpleBondPerceiver ( )
protected

Member Function Documentation

static vtkSimpleBondPerceiver* vtkSimpleBondPerceiver::New ( )
static
static int vtkSimpleBondPerceiver::IsTypeOf ( const char *  type)
static
virtual int vtkSimpleBondPerceiver::IsA ( const char *  type)
virtual

Reimplemented from vtkMoleculeAlgorithm.

static vtkSimpleBondPerceiver* vtkSimpleBondPerceiver::SafeDownCast ( vtkObjectBase *  o)
static
virtual vtkObjectBase* vtkSimpleBondPerceiver::NewInstanceInternal ( ) const
protectedvirtual

Reimplemented from vtkMoleculeAlgorithm.

vtkSimpleBondPerceiver* vtkSimpleBondPerceiver::NewInstance ( ) const
void vtkSimpleBondPerceiver::PrintSelf ( ostream &  os,
vtkIndent  indent 
)
virtual void vtkSimpleBondPerceiver::SetTolerance ( float  )
virtual

Set/Get the tolerance used in the comparisons. (Default: 0.45)

virtual float vtkSimpleBondPerceiver::GetTolerance ( )
virtual

Set/Get the tolerance used in the comparisons. (Default: 0.45)

virtual int vtkSimpleBondPerceiver::RequestData ( vtkInformation *  request,
vtkInformationVector **  inputVector,
vtkInformationVector *  outputVector 
)
protectedvirtual

This is called by the superclass. This is the method you should override.

Reimplemented from vtkMoleculeAlgorithm.

Member Data Documentation

float vtkSimpleBondPerceiver::Tolerance
protected

Definition at line 71 of file vtkSimpleBondPerceiver.h.


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