26 #ifndef vtkOpenQubeMoleculeSource_h
27 #define vtkOpenQubeMoleculeSource_h
30 #include "vtkDomainsChemistryModule.h"
62 vtkSetFilePathMacro(FileName);
63 vtkGetFilePathMacro(FileName);
73 virtual void SetBasisSet(OpenQube::BasisSet* b);
74 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
84 vtkSetMacro(CleanUpBasisSet,
bool);
85 vtkGetMacro(CleanUpBasisSet,
bool);
86 vtkBooleanMacro(CleanUpBasisSet,
bool);
104 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
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