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 =========================================================================*/
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 :
46 {
47 public:
48  static vtkSimpleBondPerceiver *New();
50  void PrintSelf(ostream& os, vtkIndent indent) override;
51 
53 
56  vtkSetMacro(Tolerance, float);
57  vtkGetMacro(Tolerance, float);
59 
61 
65  vtkGetMacro(IsToleranceAbsolute, bool);
66  vtkSetMacro(IsToleranceAbsolute, bool);
68 
69 protected:
71  ~vtkSimpleBondPerceiver() override;
72 
73  int RequestData(vtkInformation* request,
74  vtkInformationVector** inputVector,
75  vtkInformationVector* outputVector) override;
76 
80  virtual void ComputeBonds(vtkMolecule* molecule);
81 
87  double GetCovalentRadiusWithTolerance(vtkPeriodicTable* table, vtkIdType atomicNumber);
88 
89  float Tolerance;
91 
92 private:
94  void operator=(const vtkSimpleBondPerceiver&) = delete;
95 };
96 
97 #endif
vtkMoleculeAlgorithm
Superclass for algorithms that operate on vtkMolecules.
Definition: vtkMoleculeAlgorithm.h:42
vtkIdType
int vtkIdType
Definition: vtkType.h:347
vtkSimpleBondPerceiver::IsToleranceAbsolute
bool IsToleranceAbsolute
Definition: vtkSimpleBondPerceiver.h:90
vtkInformationVector
Store zero or more vtkInformation instances.
Definition: vtkInformationVector.h:35
vtkMoleculeAlgorithm::RequestData
virtual int RequestData(vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
This is called by the superclass.
vtkSimpleBondPerceiver::Tolerance
float Tolerance
Definition: vtkSimpleBondPerceiver.h:89
vtkSimpleBondPerceiver
Create a simple guess of a molecule's topology.
Definition: vtkSimpleBondPerceiver.h:44
vtkMoleculeAlgorithm.h
vtkMoleculeAlgorithm::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:33
vtkMolecule
class describing a molecule
Definition: vtkMolecule.h:91
vtkPeriodicTable
Access to information about the elements.
Definition: vtkPeriodicTable.h:38
vtkDataSet
abstract class to specify dataset behavior
Definition: vtkDataSet.h:56
vtkInformation
Store vtkAlgorithm input/output information.
Definition: vtkInformation.h:80
vtkMoleculeAlgorithm::New
static vtkMoleculeAlgorithm * New()