21 #ifndef vtkOpenQubeElectronicData_h 22 #define vtkOpenQubeElectronicData_h 24 #include "vtkDomainsChemistryModule.h" 42 void PrintSelf(ostream& os,
vtkIndent indent);
52 unsigned int GetNumberOfElectrons();
71 vtkGetMacro(BasisSet, OpenQube::BasisSet*);
80 vtkGetMacro(Padding,
double);
88 vtkGetMacro(Spacing,
double);
119 void FillImageDataFromQube(OpenQube::Cube *qube,
maintain an unordered list of dataset objects
vtkNew< vtkDataSetCollection > Images
Cache of calculated image data.
Provides access to and storage of chemical electronic data.
a simple class to control print indentation
topologically and geometrically regular array of data
double Spacing
Used to determine the spacing of the image data.
vtkSetMacro(IgnoreDriverBugs, bool)
When set known driver bugs are ignored during driver feature detection.
Provides access to and storage of electronic data calculated by OpenQube.
OpenQube::BasisSet * BasisSet
The OpenQube::BasisSet object used to calculate the images.
general representation of visualization data