VTK
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 =========================================================================*/
29 #ifndef vtkXYZMolReader2_h
30 #define vtkXYZMolReader2_h
31 
32 #include "vtkDomainsChemistryModule.h" // For export macro
33 #include "vtkMoleculeAlgorithm.h"
34 
35 #include <vector> // for std::vector
36 #include <istream> // for std::istream
37 
38 class vtkMolecule;
39 
40 class VTKDOMAINSCHEMISTRY_EXPORT vtkXYZMolReader2 : public vtkMoleculeAlgorithm
41 {
42 public:
43  static vtkXYZMolReader2 *New();
45  void PrintSelf(ostream& os, vtkIndent indent) override;
46 
48 
52  void SetOutput(vtkMolecule *) override;
54 
56 
59  vtkSetStringMacro(FileName);
60  vtkGetStringMacro(FileName);
62 
63 protected:
65  ~vtkXYZMolReader2() override;
66 
68  vtkInformationVector *) override;
70  vtkInformationVector *) override;
71 
72  char *FileName;
73  std::vector<istream::pos_type> file_positions; // to store beginning of each tstep
74  std::vector<double> TimeSteps;
75 
78 
79 private:
80  vtkXYZMolReader2(const vtkXYZMolReader2&) = delete;
81  void operator=(const vtkXYZMolReader2&) = delete;
82 };
83 
84 #endif
vtkMoleculeAlgorithm
Superclass for algorithms that operate on vtkMolecules.
Definition: vtkMoleculeAlgorithm.h:42
vtkInformationVector
Store zero or more vtkInformation instances.
Definition: vtkInformationVector.h:41
vtkXYZMolReader2
read Molecular Data files
Definition: vtkXYZMolReader2.h:40
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:39
vtkXYZMolReader2::TimeSteps
std::vector< double > TimeSteps
Definition: vtkXYZMolReader2.h:74
vtkXYZMolReader2::NumberOfTimeSteps
int NumberOfTimeSteps
Definition: vtkXYZMolReader2.h:76
vtkMolecule
class describing a molecule
Definition: vtkMolecule.h:94
vtkXYZMolReader2::FileName
char * FileName
Definition: vtkXYZMolReader2.h:72
vtkInformation
Store vtkAlgorithm input/output information.
Definition: vtkInformation.h:86
vtkXYZMolReader2::NumberOfAtoms
int NumberOfAtoms
Definition: vtkXYZMolReader2.h:77
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:73
vtkMoleculeAlgorithm::GetOutput
vtkMolecule * GetOutput()
Get the output data object for a port on this algorithm.
vtkMoleculeAlgorithm::New
static vtkMoleculeAlgorithm * New()