23 #ifndef vtkOpenQubeMoleculeSource_h 24 #define vtkOpenQubeMoleculeSource_h 27 #include "vtkDomainsChemistryModule.h" 59 vtkSetStringMacro(FileName);
60 vtkGetStringMacro(FileName);
70 virtual void SetBasisSet(OpenQube::BasisSet* b);
71 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
81 vtkSetMacro(CleanUpBasisSet,
bool);
82 vtkGetMacro(CleanUpBasisSet,
bool);
83 vtkBooleanMacro(CleanUpBasisSet,
bool);
101 void CopyOQMoleculeToVtkMolecule(
const OpenQube::Molecule* oqmol,
vtkMolecule* mol);
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
class describing a molecule
virtual int RequestData(vtkInformation *, vtkInformationVector **, vtkInformationVector *)
Read a OpenQube readable file and output a vtkMolecule object.
static vtkDataReader * New()
helper superclass for objects that read vtk data files
virtual int FillOutputPortInformation(int port, vtkInformation *info)
Fill the output port information objects for this algorithm.
a simple class to control print indentation
OpenQube::BasisSet * BasisSet