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/*=========================================================================
Program: Visualization Toolkit
Module: vtkMoleculeReaderBase.h
Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
All rights reserved.
See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
This software is distributed WITHOUT ANY WARRANTY; without even
the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
PURPOSE. See the above copyright notice for more information.
=========================================================================*/
/**
* @class vtkMoleculeReaderBase
* @brief read Molecular Data files
*
* vtkMoleculeReaderBase is a source object that reads Molecule files
* The FileName must be specified
*
* @par Thanks:
* Dr. Jean M. Favre who developed and contributed this class
*/
#ifndef vtkMoleculeReaderBase_h
#define vtkMoleculeReaderBase_h
#include "vtkIOGeometryModule.h" // For export macro
#include "vtkPolyDataAlgorithm.h"
class vtkCellArray;
class vtkFloatArray;
class vtkDataArray;
class vtkIdTypeArray;
class vtkUnsignedCharArray;
class vtkPoints;
class vtkStringArray;
class vtkMolecule;
class VTKIOGEOMETRY_EXPORT vtkMoleculeReaderBase : public vtkPolyDataAlgorithm
{
public:
vtkTypeMacro(vtkMoleculeReaderBase,vtkPolyDataAlgorithm);
void PrintSelf(ostream& os, vtkIndent indent);
vtkSetStringMacro(FileName);
vtkGetStringMacro(FileName);
//@{
/**
* A scaling factor to compute bonds between non-hydrogen atoms
*/
vtkSetMacro(BScale, double);
vtkGetMacro(BScale, double);
//@}
//@{
/**
* A scaling factor to compute bonds with hydrogen atoms.
*/
vtkSetMacro(HBScale, double);
vtkGetMacro(HBScale, double);
//@}
vtkGetMacro(NumberOfAtoms, int);
protected:
vtkMoleculeReaderBase();
~vtkMoleculeReaderBase();
char *FileName;
double BScale;
double HBScale;
int NumberOfAtoms;
virtual int FillOutputPortInformation(int, vtkInformation *);
virtual int RequestData(vtkInformation *, vtkInformationVector **, vtkInformationVector *);
int ReadMolecule(FILE *fp, vtkPolyData *output);
int MakeAtomType(const char *atype);
int MakeBonds(vtkPoints*, vtkIdTypeArray*, vtkCellArray*);
vtkMolecule *Molecule;
vtkPoints *Points;
vtkUnsignedCharArray *RGB;
vtkFloatArray *Radii;
vtkIdTypeArray *AtomType;
vtkStringArray *AtomTypeStrings;
vtkIdTypeArray *Residue;
vtkUnsignedCharArray *Chain;
vtkUnsignedCharArray *SecondaryStructures;
vtkUnsignedCharArray *SecondaryStructuresBegin;
vtkUnsignedCharArray *SecondaryStructuresEnd;
vtkUnsignedCharArray *IsHetatm;
virtual void ReadSpecificMolecule(FILE* fp) = 0;
private:
vtkMoleculeReaderBase(const vtkMoleculeReaderBase&) VTK_DELETE_FUNCTION;
void operator=(const vtkMoleculeReaderBase&) VTK_DELETE_FUNCTION;
};
#endif
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