00001 /*========================================================================= 00002 00003 Program: Visualization Toolkit 00004 Module: $RCSfile: vtkMoleculeReaderBase.h,v $ 00005 00006 Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen 00007 All rights reserved. 00008 See Copyright.txt or http://www.kitware.com/Copyright.htm for details. 00009 00010 This software is distributed WITHOUT ANY WARRANTY; without even 00011 the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR 00012 PURPOSE. See the above copyright notice for more information. 00013 00014 =========================================================================*/ 00037 #ifndef __vtkMoleculeReaderBase_h 00038 #define __vtkMoleculeReaderBase_h 00039 00040 #include "vtkPolyDataSource.h" 00041 00042 class vtkCellArray; 00043 class vtkFloatArray; 00044 class vtkDataArray; 00045 class vtkIdTypeArray; 00046 class vtkUnsignedCharArray; 00047 class vtkPoints; 00048 00049 class VTK_IO_EXPORT vtkMoleculeReaderBase : public vtkPolyDataSource 00050 { 00051 public: 00052 vtkTypeRevisionMacro(vtkMoleculeReaderBase,vtkPolyDataSource); 00053 void PrintSelf(ostream& os, vtkIndent indent); 00054 00055 vtkSetStringMacro(FileName); 00056 vtkGetStringMacro(FileName); 00057 00058 vtkSetMacro(BScale, double); 00059 vtkGetMacro(BScale, double); 00060 00061 vtkSetMacro(HBScale, double); 00062 vtkGetMacro(HBScale, double); 00063 00064 vtkGetMacro(NumberOfAtoms, int); 00065 00066 protected: 00067 vtkMoleculeReaderBase(); 00068 ~vtkMoleculeReaderBase(); 00069 00070 char *FileName; 00071 double BScale; 00072 // a scaling factor to compute bonds between non-hydrogen atoms 00073 double HBScale; 00074 // a scaling factor to compute bonds with hydrogen atoms 00075 int NumberOfAtoms; 00076 00077 virtual void Execute(); 00078 int ReadMolecule(FILE *fp); 00079 int MakeAtomType(const char *atype); 00080 int MakeBonds(vtkPoints*, vtkIdTypeArray*, vtkCellArray*); 00081 00082 vtkPoints *Points; 00083 vtkUnsignedCharArray *RGB; 00084 vtkFloatArray *Radii; 00085 vtkIdTypeArray *AtomType; 00086 00087 virtual void ReadSpecificMolecule(FILE* fp) = 0; 00088 00089 private: 00090 vtkMoleculeReaderBase(const vtkMoleculeReaderBase&); // Not implemented. 00091 void operator=(const vtkMoleculeReaderBase&); // Not implemented. 00092 }; 00093 00094 #endif