VTK
vtkSimpleBondPerceiver.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkSimpleBondPerceiver.h
5 
6  Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
7  All rights reserved.
8  See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
9 
10  This software is distributed WITHOUT ANY WARRANTY; without even
11  the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
12  PURPOSE. See the above copyright notice for more information.
13 
14 =========================================================================*/
37 #ifndef vtkSimpleBondPerceiver_h
38 #define vtkSimpleBondPerceiver_h
39 
40 #include "vtkDomainsChemistryModule.h" // For export macro
41 #include "vtkMoleculeAlgorithm.h"
42 
43 class vtkDataSet;
44 class vtkMolecule;
45 class vtkPeriodicTable;
46 
47 class VTKDOMAINSCHEMISTRY_EXPORT vtkSimpleBondPerceiver :
49 {
50 public:
53  void PrintSelf(ostream& os, vtkIndent indent) override;
54 
56 
59  vtkSetMacro(Tolerance, float);
60  vtkGetMacro(Tolerance, float);
62 
64 
68  vtkGetMacro(IsToleranceAbsolute, bool);
69  vtkSetMacro(IsToleranceAbsolute, bool);
71 
72 protected:
75 
77  vtkInformationVector** inputVector,
78  vtkInformationVector* outputVector) override;
79 
83  virtual void ComputeBonds(vtkMolecule* molecule);
84 
91 
92  float Tolerance;
94 
95 private:
97  void operator=(const vtkSimpleBondPerceiver&) = delete;
98 };
99 
100 #endif
vtkMoleculeAlgorithm
Superclass for algorithms that operate on vtkMolecules.
Definition: vtkMoleculeAlgorithm.h:43
vtkSimpleBondPerceiver::vtkSimpleBondPerceiver
vtkSimpleBondPerceiver()
vtkIdType
int vtkIdType
Definition: vtkType.h:347
vtkSimpleBondPerceiver::IsToleranceAbsolute
bool IsToleranceAbsolute
Definition: vtkSimpleBondPerceiver.h:93
vtkInformationVector
Store zero or more vtkInformation instances.
Definition: vtkInformationVector.h:42
vtkSimpleBondPerceiver::~vtkSimpleBondPerceiver
~vtkSimpleBondPerceiver() override
vtkSimpleBondPerceiver::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkSimpleBondPerceiver::GetCovalentRadiusWithTolerance
double GetCovalentRadiusWithTolerance(vtkPeriodicTable *table, vtkIdType atomicNumber)
Get the covalent radius corresponding to atomic number, modulated by Tolerance.
vtkSimpleBondPerceiver::Tolerance
float Tolerance
Definition: vtkSimpleBondPerceiver.h:92
vtkSimpleBondPerceiver
Create a simple guess of a molecule's topology.
Definition: vtkSimpleBondPerceiver.h:49
vtkMoleculeAlgorithm.h
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:40
vtkSimpleBondPerceiver::New
static vtkSimpleBondPerceiver * New()
vtkMolecule
class describing a molecule
Definition: vtkMolecule.h:95
vtkPeriodicTable
Access to information about the elements.
Definition: vtkPeriodicTable.h:42
vtkDataSet
abstract class to specify dataset behavior
Definition: vtkDataSet.h:63
vtkInformation
Store vtkAlgorithm input/output information.
Definition: vtkInformation.h:87
vtkSimpleBondPerceiver::ComputeBonds
virtual void ComputeBonds(vtkMolecule *molecule)
Compute the bonds of input molecule.
vtkSimpleBondPerceiver::RequestData
int RequestData(vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector) override
This is called by the superclass.