23 #ifndef vtkOpenQubeMoleculeSource_h 24 #define vtkOpenQubeMoleculeSource_h 26 #include "vtkDomainsChemistryModule.h" 59 vtkSetStringMacro(FileName);
70 virtual void SetBasisSet(OpenQube::BasisSet *b);
71 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
82 vtkGetMacro(CleanUpBasisSet,
bool);
102 void CopyOQMoleculeToVtkMolecule(
const OpenQube::Molecule *oqmol,
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
vtkGetStringMacro(ExtensionsString)
Returns a string listing all available extensions.
vtkSetMacro(IgnoreDriverBugs, bool)
When set known driver bugs are ignored during driver feature detection.
vtkBooleanMacro(IgnoreDriverBugs, bool)
When set known driver bugs are ignored during driver feature detection.
OpenQube::BasisSet * BasisSet