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91 lines
2.7 KiB
C++
91 lines
2.7 KiB
C++
/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkVASPAnimationReader.h
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Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
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All rights reserved.
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See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
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This software is distributed WITHOUT ANY WARRANTY; without even
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the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
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PURPOSE. See the above copyright notice for more information.
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=========================================================================*/
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/**
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* @class vtkVASPAnimationReader
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* @brief Reader for VASP animation files.
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*
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*
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* Reads VASP animation files (e.g. NPT_Z_ANIMATE.out).
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*/
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#ifndef vtkVASPAnimationReader_h
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#define vtkVASPAnimationReader_h
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#include "vtkDomainsChemistryModule.h" // For export macro
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#include "vtkMoleculeAlgorithm.h"
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#include "vtkVector.h" // For vtkVector3f
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namespace vtksys
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{
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class RegularExpression;
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}
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class VTKDOMAINSCHEMISTRY_EXPORT vtkVASPAnimationReader : public vtkMoleculeAlgorithm
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{
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public:
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static vtkVASPAnimationReader* New();
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vtkTypeMacro(vtkVASPAnimationReader, vtkMoleculeAlgorithm);
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void PrintSelf(ostream& os, vtkIndent indent) override;
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//@{
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/**
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* The name of the file to read.
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*/
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vtkSetStringMacro(FileName);
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vtkGetStringMacro(FileName);
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//@}
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protected:
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vtkVASPAnimationReader();
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~vtkVASPAnimationReader() override;
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int RequestData(vtkInformation* request, vtkInformationVector** inInfoVecs,
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vtkInformationVector* outInfoVec) override;
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int RequestInformation(vtkInformation* request, vtkInformationVector** inInfoVecs,
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vtkInformationVector* outInfoVec) override;
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/**
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* Advance @a in to the start of the data for the next timestep. Parses the
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* "time = X" line, sets @a time to the timestamp, and returns true on
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* success. Returning false means either EOF was reached, or the timestamp
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* line could not be parsed.
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*/
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bool NextTimeStep(std::istream& in, double& time);
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/**
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* Called by RequestData to determine which timestep to read. If both
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* UPDATE_TIME_STEP and TIME_STEPS are defined, return the index of the
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* timestep in TIME_STEPS closest to UPDATE_TIME_STEP. If either is undefined,
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* return 0.
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*/
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size_t SelectTimeStepIndex(vtkInformation* info);
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bool ReadMolecule(std::istream& in, vtkMolecule* molecule);
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char* FileName;
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vtksys::RegularExpression* TimeParser;
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vtksys::RegularExpression* LatticeParser;
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vtksys::RegularExpression* AtomCountParser;
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vtksys::RegularExpression* AtomParser;
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private:
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vtkVASPAnimationReader(const vtkVASPAnimationReader&) = delete;
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void operator=(const vtkVASPAnimationReader&) = delete;
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};
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#endif // vtkVASPAnimationReader_h
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