vtkMoleculeReaderBase.h

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// SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
// SPDX-License-Identifier: BSD-3-Clause
#ifndef vtkMoleculeReaderBase_h
#define vtkMoleculeReaderBase_h
 
#include "vtkIOChemistryModule.h" // For export macro
#include "vtkPolyDataAlgorithm.h"
 
VTK_ABI_NAMESPACE_BEGIN
class vtkCellArray;
class vtkFloatArray;
class vtkDataArray;
class vtkIdTypeArray;
class vtkUnsignedCharArray;
class vtkUnsignedIntArray;
class vtkPoints;
class vtkStringArray;
class vtkMolecule;
class vtkPeriodicTable;
 
class VTKIOCHEMISTRY_EXPORT vtkMoleculeReaderBase : public vtkPolyDataAlgorithm
{
public:
  vtkTypeMacro(vtkMoleculeReaderBase, vtkPolyDataAlgorithm);
  void PrintSelf(ostream& os, vtkIndent indent) override;
 
  vtkSetFilePathMacro(FileName);
  vtkGetFilePathMacro(FileName);
 
 
  vtkSetMacro(BScale, double);
  vtkGetMacro(BScale, double);
 
 
  vtkSetMacro(HBScale, double);
  vtkGetMacro(HBScale, double);
 
  vtkGetMacro(NumberOfAtoms, vtkIdType);
 
  vtkGetMacro(NumberOfModels, unsigned int);
 
protected:
  vtkMoleculeReaderBase();
  ~vtkMoleculeReaderBase() override;
 
  char* FileName;
  double BScale;
  double HBScale;
  vtkIdType NumberOfAtoms;
  unsigned int NumberOfModels;
 
  int FillOutputPortInformation(int, vtkInformation*) override;
  int RequestData(vtkInformation*, vtkInformationVector**, vtkInformationVector*) override;
 
  int ReadMolecule(FILE* fp, vtkPolyData* output);
 
  unsigned int MakeAtomType(const char* atomType);
 
  unsigned int MakeBonds(vtkPoints* points, vtkIdTypeArray* atomTypes, vtkCellArray* newBonds);
 
  vtkNew<vtkPeriodicTable> PeriodicTable;
  vtkSmartPointer<vtkMolecule> Molecule;
  vtkSmartPointer<vtkPoints> Points;
  vtkSmartPointer<vtkUnsignedCharArray> RGB;
  vtkSmartPointer<vtkFloatArray> Radii;
  vtkSmartPointer<vtkIdTypeArray> AtomType;
  vtkSmartPointer<vtkStringArray> AtomTypeStrings;
  vtkSmartPointer<vtkIdTypeArray> Residue;
  vtkSmartPointer<vtkUnsignedCharArray> Chain;
  vtkSmartPointer<vtkUnsignedCharArray> SecondaryStructures;
  vtkSmartPointer<vtkUnsignedCharArray> SecondaryStructuresBegin;
  vtkSmartPointer<vtkUnsignedCharArray> SecondaryStructuresEnd;
  vtkSmartPointer<vtkUnsignedCharArray> IsHetatm;
  vtkSmartPointer<vtkUnsignedIntArray> Model;
 
  virtual void ReadSpecificMolecule(FILE* fp) = 0;
 
private:
  vtkMoleculeReaderBase(const vtkMoleculeReaderBase&) = delete;
  void operator=(const vtkMoleculeReaderBase&) = delete;
};
 
VTK_ABI_NAMESPACE_END
#endif