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