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105 lines
2.8 KiB
C++
105 lines
2.8 KiB
C++
/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkMoleculeReaderBase.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 vtkMoleculeReaderBase
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* @brief read Molecular Data files
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*
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* vtkMoleculeReaderBase is a source object that reads Molecule files
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* The FileName must be specified
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*
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* @par Thanks:
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* Dr. Jean M. Favre who developed and contributed this class
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*/
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#ifndef vtkMoleculeReaderBase_h
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#define vtkMoleculeReaderBase_h
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#include "vtkIOGeometryModule.h" // For export macro
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#include "vtkPolyDataAlgorithm.h"
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class vtkCellArray;
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class vtkFloatArray;
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class vtkDataArray;
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class vtkIdTypeArray;
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class vtkUnsignedCharArray;
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class vtkPoints;
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class vtkStringArray;
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class vtkMolecule;
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class VTKIOGEOMETRY_EXPORT vtkMoleculeReaderBase : public vtkPolyDataAlgorithm
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{
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public:
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vtkTypeMacro(vtkMoleculeReaderBase, vtkPolyDataAlgorithm);
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void PrintSelf(ostream& os, vtkIndent indent) override;
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vtkSetStringMacro(FileName);
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vtkGetStringMacro(FileName);
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//@{
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/**
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* A scaling factor to compute bonds between non-hydrogen atoms
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*/
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vtkSetMacro(BScale, double);
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vtkGetMacro(BScale, double);
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//@}
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//@{
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/**
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* A scaling factor to compute bonds with hydrogen atoms.
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*/
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vtkSetMacro(HBScale, double);
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vtkGetMacro(HBScale, double);
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//@}
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vtkGetMacro(NumberOfAtoms, int);
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protected:
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vtkMoleculeReaderBase();
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~vtkMoleculeReaderBase() override;
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char* FileName;
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double BScale;
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double HBScale;
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int NumberOfAtoms;
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int FillOutputPortInformation(int, vtkInformation*) override;
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int RequestData(vtkInformation*, vtkInformationVector**, vtkInformationVector*) override;
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int ReadMolecule(FILE* fp, vtkPolyData* output);
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int MakeAtomType(const char* atype);
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int MakeBonds(vtkPoints*, vtkIdTypeArray*, vtkCellArray*);
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vtkMolecule* Molecule;
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vtkPoints* Points;
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vtkUnsignedCharArray* RGB;
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vtkFloatArray* Radii;
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vtkIdTypeArray* AtomType;
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vtkStringArray* AtomTypeStrings;
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vtkIdTypeArray* Residue;
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vtkUnsignedCharArray* Chain;
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vtkUnsignedCharArray* SecondaryStructures;
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vtkUnsignedCharArray* SecondaryStructuresBegin;
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vtkUnsignedCharArray* SecondaryStructuresEnd;
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vtkUnsignedCharArray* IsHetatm;
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virtual void ReadSpecificMolecule(FILE* fp) = 0;
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private:
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vtkMoleculeReaderBase(const vtkMoleculeReaderBase&) = delete;
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void operator=(const vtkMoleculeReaderBase&) = delete;
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};
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#endif
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