You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
80 lines
2.3 KiB
80 lines
2.3 KiB
/*=========================================================================
|
|
|
|
Program: Visualization Toolkit
|
|
Module: $RCSfile: vtkMoleculeReaderBase.h,v $
|
|
|
|
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.
|
|
|
|
=========================================================================*/
|
|
// .NAME vtkMoleculeReaderBase - read Molecular Data files
|
|
// .SECTION Description
|
|
// vtkMoleculeReaderBase is a source object that reads Molecule files
|
|
// The FileName must be specified
|
|
//
|
|
// .SECTION Thanks
|
|
// Dr. Jean M. Favre who developed and contributed this class
|
|
|
|
#ifndef __vtkMoleculeReaderBase_h
|
|
#define __vtkMoleculeReaderBase_h
|
|
|
|
#include "vtkPolyDataAlgorithm.h"
|
|
|
|
class vtkCellArray;
|
|
class vtkFloatArray;
|
|
class vtkDataArray;
|
|
class vtkIdTypeArray;
|
|
class vtkUnsignedCharArray;
|
|
class vtkPoints;
|
|
|
|
class VTK_IO_EXPORT vtkMoleculeReaderBase : public vtkPolyDataAlgorithm
|
|
{
|
|
public:
|
|
vtkTypeRevisionMacro(vtkMoleculeReaderBase,vtkPolyDataAlgorithm);
|
|
void PrintSelf(ostream& os, vtkIndent indent);
|
|
|
|
vtkSetStringMacro(FileName);
|
|
vtkGetStringMacro(FileName);
|
|
|
|
vtkSetMacro(BScale, double);
|
|
vtkGetMacro(BScale, double);
|
|
|
|
vtkSetMacro(HBScale, double);
|
|
vtkGetMacro(HBScale, double);
|
|
|
|
vtkGetMacro(NumberOfAtoms, int);
|
|
|
|
protected:
|
|
vtkMoleculeReaderBase();
|
|
~vtkMoleculeReaderBase();
|
|
|
|
char *FileName;
|
|
double BScale;
|
|
// a scaling factor to compute bonds between non-hydrogen atoms
|
|
double HBScale;
|
|
// a scaling factor to compute bonds with hydrogen atoms
|
|
int NumberOfAtoms;
|
|
|
|
virtual int RequestData(vtkInformation *, vtkInformationVector **, vtkInformationVector *);
|
|
int ReadMolecule(FILE *fp, vtkPolyData *output);
|
|
int MakeAtomType(const char *atype);
|
|
int MakeBonds(vtkPoints*, vtkIdTypeArray*, vtkCellArray*);
|
|
|
|
vtkPoints *Points;
|
|
vtkUnsignedCharArray *RGB;
|
|
vtkFloatArray *Radii;
|
|
vtkIdTypeArray *AtomType;
|
|
|
|
virtual void ReadSpecificMolecule(FILE* fp) = 0;
|
|
|
|
private:
|
|
vtkMoleculeReaderBase(const vtkMoleculeReaderBase&); // Not implemented.
|
|
void operator=(const vtkMoleculeReaderBase&); // Not implemented.
|
|
};
|
|
|
|
#endif
|
|
|