VTK  9.0.20200531
vtkXYZMolReader2.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkXYZMolReader2.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 =========================================================================*/
26 #ifndef vtkXYZMolReader2_h
27 #define vtkXYZMolReader2_h
28 
29 #include "vtkDomainsChemistryModule.h" // For export macro
30 #include "vtkMoleculeAlgorithm.h"
31 
32 #include <istream> // for std::istream
33 #include <vector> // for std::vector
34 
35 class vtkMolecule;
36 
37 class VTKDOMAINSCHEMISTRY_EXPORT vtkXYZMolReader2 : public vtkMoleculeAlgorithm
38 {
39 public:
40  static vtkXYZMolReader2* New();
42  void PrintSelf(ostream& os, vtkIndent indent) override;
43 
45 
49  void SetOutput(vtkMolecule*) override;
51 
53 
56  vtkSetStringMacro(FileName);
57  vtkGetStringMacro(FileName);
59 
60 protected:
62  ~vtkXYZMolReader2() override;
63 
66 
67  char* FileName;
68  std::vector<istream::pos_type> file_positions; // to store beginning of each tstep
69  std::vector<double> TimeSteps;
70 
73 
74 private:
75  vtkXYZMolReader2(const vtkXYZMolReader2&) = delete;
76  void operator=(const vtkXYZMolReader2&) = delete;
77 };
78 
79 #endif
vtkMoleculeAlgorithm
Superclass for algorithms that operate on vtkMolecules.
Definition: vtkMoleculeAlgorithm.h:42
vtkInformationVector
Store zero or more vtkInformation instances.
Definition: vtkInformationVector.h:35
vtkXYZMolReader2
read Molecular Data files
Definition: vtkXYZMolReader2.h:37
vtkMoleculeAlgorithm::RequestData
virtual int RequestData(vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
This is called by the superclass.
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
vtkXYZMolReader2::TimeSteps
std::vector< double > TimeSteps
Definition: vtkXYZMolReader2.h:69
vtkXYZMolReader2::NumberOfTimeSteps
int NumberOfTimeSteps
Definition: vtkXYZMolReader2.h:71
vtkMolecule
class describing a molecule
Definition: vtkMolecule.h:91
vtkXYZMolReader2::FileName
char * FileName
Definition: vtkXYZMolReader2.h:67
vtkInformation
Store vtkAlgorithm input/output information.
Definition: vtkInformation.h:73
vtkXYZMolReader2::NumberOfAtoms
int NumberOfAtoms
Definition: vtkXYZMolReader2.h:72
vtkMoleculeAlgorithm::RequestInformation
virtual int RequestInformation(vtkInformation *request, vtkInformationVector **inputVector, vtkInformationVector *outputVector)
vtkMoleculeAlgorithm::SetOutput
virtual void SetOutput(vtkMolecule *d)
vtkXYZMolReader2::file_positions
std::vector< istream::pos_type > file_positions
Definition: vtkXYZMolReader2.h:68
vtkMoleculeAlgorithm::GetOutput
vtkMolecule * GetOutput()
Get the output data object for a port on this algorithm.
vtkMoleculeAlgorithm::New
static vtkMoleculeAlgorithm * New()