14 #ifndef vtkOpenQubeMoleculeSource_h
15 #define vtkOpenQubeMoleculeSource_h
18 #include "vtkDomainsChemistryModule.h"
26 VTK_ABI_NAMESPACE_BEGIN
51 vtkSetFilePathMacro(FileName);
52 vtkGetFilePathMacro(FileName);
62 virtual void SetBasisSet(OpenQube::BasisSet* b);
63 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
73 vtkSetMacro(CleanUpBasisSet,
bool);
74 vtkGetMacro(CleanUpBasisSet,
bool);
75 vtkBooleanMacro(CleanUpBasisSet,
bool);
93 void CopyOQMoleculeToVtkMolecule(
const OpenQube::Molecule* oqmol,
vtkMolecule* mol);
100 VTK_ABI_NAMESPACE_END
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
class describing a molecule
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