VTK  9.0.1
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 =========================================================================*/
34 #ifndef vtkSimpleBondPerceiver_h
35 #define vtkSimpleBondPerceiver_h
36 
37 #include "vtkDomainsChemistryModule.h" // For export macro
38 #include "vtkMoleculeAlgorithm.h"
39 
40 class vtkDataSet;
41 class vtkMolecule;
42 class vtkPeriodicTable;
43 
44 class VTKDOMAINSCHEMISTRY_EXPORT vtkSimpleBondPerceiver : public vtkMoleculeAlgorithm
45 {
46 public:
47  static vtkSimpleBondPerceiver* New();
49  void PrintSelf(ostream& os, vtkIndent indent) override;
50 
52 
55  vtkSetMacro(Tolerance, float);
56  vtkGetMacro(Tolerance, float);
58 
60 
64  vtkGetMacro(IsToleranceAbsolute, bool);
65  vtkSetMacro(IsToleranceAbsolute, bool);
67 
68 protected:
70  ~vtkSimpleBondPerceiver() override;
71 
72  int RequestData(vtkInformation* request, vtkInformationVector** inputVector,
73  vtkInformationVector* outputVector) override;
74 
78  virtual void ComputeBonds(vtkMolecule* molecule);
79 
85  double GetCovalentRadiusWithTolerance(vtkPeriodicTable* table, vtkIdType atomicNumber);
86 
87  float Tolerance;
89 
90 private:
92  void operator=(const vtkSimpleBondPerceiver&) = delete;
93 };
94 
95 #endif
Access to information about the elements.
Store vtkAlgorithm input/output information.
class describing a molecule
Definition: vtkMolecule.h:91
abstract class to specify dataset behavior
Definition: vtkDataSet.h:56
static vtkMoleculeAlgorithm * New()
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
int vtkIdType
Definition: vtkType.h:338
Superclass for algorithms that operate on vtkMolecules.
a simple class to control print indentation
Definition: vtkIndent.h:33
virtual int RequestData(vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
This is called by the superclass.
Store zero or more vtkInformation instances.
Create a simple guess of a molecule's topology.