vtkSimpleBondPerceiver Class Reference

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

#include <vtkSimpleBondPerceiver.h>

Inheritance diagram for vtkSimpleBondPerceiver:

Collaboration diagram for vtkSimpleBondPerceiver:

List of all members.

Public Types
typedef vtkMoleculeAlgorithm	Superclass
Public Member Functions
virtual const char *	GetClassName ()
virtual int	IsA (const char *type)
void	PrintSelf (ostream &os, vtkIndent indent)
virtual void	SetTolerance (float)
virtual float	GetTolerance ()
Static Public Member Functions
static vtkSimpleBondPerceiver *	New ()
static int	IsTypeOf (const char *type)
static vtkSimpleBondPerceiver *	SafeDownCast (vtkObject *o)
Protected Member Functions
	vtkSimpleBondPerceiver ()
	~vtkSimpleBondPerceiver ()
virtual int	RequestData (vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
Protected Attributes
float	Tolerance

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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 44 of file vtkSimpleBondPerceiver.h.

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Member Typedef Documentation

typedef vtkMoleculeAlgorithm vtkSimpleBondPerceiver::Superclass

Reimplemented from vtkMoleculeAlgorithm.

Definition at line 49 of file vtkSimpleBondPerceiver.h.

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Constructor & Destructor Documentation

vtkSimpleBondPerceiver::vtkSimpleBondPerceiver

(

)

[protected]

vtkSimpleBondPerceiver::~vtkSimpleBondPerceiver

(

)

[protected]

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Member Function Documentation

static vtkSimpleBondPerceiver* vtkSimpleBondPerceiver::New

(

)

[static]

Create an object with Debug turned off, modified time initialized to zero, and reference counting on.

Reimplemented from vtkMoleculeAlgorithm.

virtual const char* vtkSimpleBondPerceiver::GetClassName

(

)

[virtual]

Reimplemented from vtkMoleculeAlgorithm.

static int vtkSimpleBondPerceiver::IsTypeOf

(

const char *

name

)

[static]

Return 1 if this class type is the same type of (or a subclass of) the named class. Returns 0 otherwise. This method works in combination with vtkTypeMacro found in vtkSetGet.h.

Reimplemented from vtkMoleculeAlgorithm.

virtual int vtkSimpleBondPerceiver::IsA

(

const char *

name

)

[virtual]

Return 1 if this class is the same type of (or a subclass of) the named class. Returns 0 otherwise. This method works in combination with vtkTypeMacro found in vtkSetGet.h.

Reimplemented from vtkMoleculeAlgorithm.

static vtkSimpleBondPerceiver* vtkSimpleBondPerceiver::SafeDownCast

(

vtkObject *

o

)

[static]

Reimplemented from vtkMoleculeAlgorithm.

void vtkSimpleBondPerceiver::PrintSelf	(	ostream &	os,
		vtkIndent	indent
	)		[virtual]

Methods invoked by print to print information about the object including superclasses. Typically not called by the user (use Print() instead) but used in the hierarchical print process to combine the output of several classes.

Reimplemented from vtkMoleculeAlgorithm.

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
	)		[protected, virtual]

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

Reimplemented from vtkMoleculeAlgorithm.

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Member Data Documentation

float vtkSimpleBondPerceiver::Tolerance [protected]

Definition at line 70 of file vtkSimpleBondPerceiver.h.

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

• dox/Chemistry/vtkSimpleBondPerceiver.h