VTK
vtkProgrammableElectronicData.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkProgrammableElectronicData.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 =========================================================================*/
21 #ifndef vtkProgrammableElectronicData_h
22 #define vtkProgrammableElectronicData_h
23 
24 #include "vtkDomainsChemistryModule.h" // For export macro
26 
27 class vtkImageData;
28 
29 class StdVectorOfImageDataPointers;
30 
31 class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData
33 {
34 public:
37  void PrintSelf(ostream& os, vtkIndent indent) VTK_OVERRIDE;
38 
40 
44  vtkIdType GetNumberOfMOs() VTK_OVERRIDE;
45  virtual void SetNumberOfMOs(vtkIdType);
47 
49 
53  vtkIdType GetNumberOfElectrons() VTK_OVERRIDE
54  {
55  return this->NumberOfElectrons;
56  }
57  vtkSetMacro(NumberOfElectrons, vtkIdType);
59 
61 
64  vtkImageData * GetMO(vtkIdType orbitalNumber) VTK_OVERRIDE;
65  void SetMO(vtkIdType orbitalNumber, vtkImageData *data);
67 
69 
73  {
74  return this->ElectronDensity;
75  }
76  virtual void SetElectronDensity(vtkImageData *);
78 
80 
84  vtkSetMacro(Padding, double);
86 
90  void DeepCopy(vtkDataObject *obj) VTK_OVERRIDE;
91 
92 protected:
94  ~vtkProgrammableElectronicData() VTK_OVERRIDE;
95 
100 
102 
105  StdVectorOfImageDataPointers *MOs;
108 
109 private:
111  void operator=(const vtkProgrammableElectronicData&) VTK_DELETE_FUNCTION;
112 };
113 
114 #endif
static vtkDataObject * New()
vtkIdType NumberOfElectrons
Electronic data set property.
int vtkIdType
Definition: vtkType.h:345
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this.
Provides access to and storage of chemical electronic data.
a simple class to control print indentation
Definition: vtkIndent.h:33
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
topologically and geometrically regular array of data
Definition: vtkImageData.h:39
StdVectorOfImageDataPointers * MOs
Storage for the vtkImageData objects.
Provides access to and storage of user-generated vtkImageData that describes electrons.
vtkSetMacro(IgnoreDriverBugs, bool)
When set known driver bugs are ignored during driver feature detection.
virtual vtkIdType GetNumberOfMOs()=0
Returns the number of molecular orbitals available.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber)=0
Returns the vtkImageData for the requested molecular orbital.
general representation of visualization data
Definition: vtkDataObject.h:58
vtkImageData * ElectronDensity
Storage for the vtkImageData objects.
vtkImageData * GetElectronDensity() override
Get/Set the vtkImageData for the molecule's electron density.