25 #ifndef __vtkOpenQubeMoleculeSource_h
26 #define __vtkOpenQubeMoleculeSource_h
28 #include "vtkDomainsChemistryModule.h"
29 #include "vtkDataReader.h"
44 void PrintSelf(ostream& os,
vtkIndent indent);
48 vtkMolecule *GetOutput();
49 void SetOutput(vtkMolecule *);
57 vtkSetStringMacro(FileName);
58 vtkGetStringMacro(FileName);
66 virtual void SetBasisSet(OpenQube::BasisSet *b);
67 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
75 vtkSetMacro(CleanUpBasisSet,
bool);
76 vtkGetMacro(CleanUpBasisSet,
bool);
77 vtkBooleanMacro(CleanUpBasisSet,
bool);
95 void CopyOQMoleculeToVtkMolecule(
const OpenQube::Molecule *oqmol,
Read a OpenQube readable file and output a vtkMolecule object.
a simple class to control print indentation
OpenQube::BasisSet * BasisSet