Provides access to and storage of electronic data calculated by OpenQube. More...
#include <vtkOpenQubeElectronicData.h>
Detailed Description
Provides access to and storage of electronic data calculated by OpenQube.
Definition at line 37 of file vtkOpenQubeElectronicData.h.
Member Typedef Documentation
Reimplemented from vtkAbstractElectronicData.
Definition at line 42 of file vtkOpenQubeElectronicData.h.
Constructor & Destructor Documentation
| vtkOpenQubeElectronicData::vtkOpenQubeElectronicData | ( | ) | [protected] |
| vtkOpenQubeElectronicData::~vtkOpenQubeElectronicData | ( | ) | [protected] |
Member Function Documentation
| static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::New | ( | ) | [static] |
Create an object with Debug turned off, modified time initialized to zero, and reference counting on.
Reimplemented from vtkDataObject.
| virtual const char* vtkOpenQubeElectronicData::GetClassName | ( | ) | [virtual] |
Reimplemented from vtkAbstractElectronicData.
| static int vtkOpenQubeElectronicData::IsTypeOf | ( | const char * | name | ) | [static] |
Return 1 if this class type is the same type of (or a subclass of) the named class. Returns 0 otherwise. This method works in combination with vtkTypeMacro found in vtkSetGet.h.
Reimplemented from vtkAbstractElectronicData.
| virtual int vtkOpenQubeElectronicData::IsA | ( | const char * | name | ) | [virtual] |
Return 1 if this class is the same type of (or a subclass of) the named class. Returns 0 otherwise. This method works in combination with vtkTypeMacro found in vtkSetGet.h.
Reimplemented from vtkAbstractElectronicData.
| static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::SafeDownCast | ( | vtkObject * | o | ) | [static] |
Reimplemented from vtkAbstractElectronicData.
| void vtkOpenQubeElectronicData::PrintSelf | ( | ostream & | os, |
| vtkIndent | indent | ||
| ) | [virtual] |
Methods invoked by print to print information about the object including superclasses. Typically not called by the user (use Print() instead) but used in the hierarchical print process to combine the output of several classes.
Reimplemented from vtkAbstractElectronicData.
| vtkIdType vtkOpenQubeElectronicData::GetNumberOfMOs | ( | ) | [virtual] |
Returns the number of molecular orbitals in the OpenQube::BasisSet.
Implements vtkAbstractElectronicData.
| unsigned int vtkOpenQubeElectronicData::GetNumberOfElectrons | ( | ) | [virtual] |
Returns the number of electrons in the molecule.
Implements vtkAbstractElectronicData.
| vtkImageData* vtkOpenQubeElectronicData::GetMO | ( | vtkIdType | orbitalNumber | ) | [virtual] |
Returns the vtkImageData for the requested molecular orbital. The data will be calculated when first requested, and cached for later requests.
Implements vtkAbstractElectronicData.
| vtkImageData* vtkOpenQubeElectronicData::GetElectronDensity | ( | ) | [virtual] |
Returns vtkImageData for the molecule's electron density. The data will be calculated when first requested, and cached for later requests.
Implements vtkAbstractElectronicData.
| virtual void vtkOpenQubeElectronicData::SetBasisSet | ( | OpenQube::BasisSet * | ) | [virtual] |
Set/Get the OpenQube::BasisSet object used to generate the image data
| virtual OpenQube::BasisSet* vtkOpenQubeElectronicData::GetBasisSet | ( | ) | [virtual] |
Set/Get the OpenQube::BasisSet object used to generate the image data
| virtual void vtkOpenQubeElectronicData::SetPadding | ( | double | ) | [virtual] |
Set/Get the padding around the molecule used in determining the image limits. Default: 2.0
| virtual double vtkOpenQubeElectronicData::GetPadding | ( | ) | [virtual] |
Set/Get the padding around the molecule used in determining the image limits. Default: 2.0
Reimplemented from vtkAbstractElectronicData.
| virtual void vtkOpenQubeElectronicData::SetSpacing | ( | double | ) | [virtual] |
Set/Get the interval distance between grid points. Default: 0.1
| virtual double vtkOpenQubeElectronicData::GetSpacing | ( | ) | [virtual] |
Set/Get the interval distance between grid points. Default: 0.1
| vtkOpenQubeElectronicData::vtkGetNewMacro | ( | Images | , |
| vtkDataSetCollection | |||
| ) |
Get the collection of cached images
| virtual void vtkOpenQubeElectronicData::DeepCopy | ( | vtkDataObject * | obj | ) | [virtual] |
Deep copies the data object into this.
Reimplemented from vtkAbstractElectronicData.
| vtkImageData* vtkOpenQubeElectronicData::CalculateMO | ( | vtkIdType | orbitalNumber | ) | [protected] |
Calculates and returns the requested vtkImageData. The data is added to the cache, but the cache is not searched in this function.
| vtkImageData* vtkOpenQubeElectronicData::CalculateElectronDensity | ( | ) | [protected] |
Calculates and returns the requested vtkImageData. The data is added to the cache, but the cache is not searched in this function.
| void vtkOpenQubeElectronicData::FillImageDataFromQube | ( | OpenQube::Cube * | qube, |
| vtkImageData * | image | ||
| ) | [protected] |
Converts an OpenQube::Cube object into vtkImageData.
Member Data Documentation
vtkNew<vtkDataSetCollection> vtkOpenQubeElectronicData::Images [protected] |
Cache of calculated image data.
Definition at line 106 of file vtkOpenQubeElectronicData.h.
OpenQube::BasisSet* vtkOpenQubeElectronicData::BasisSet [protected] |
The OpenQube::BasisSet object used to calculate the images.
Definition at line 109 of file vtkOpenQubeElectronicData.h.
double vtkOpenQubeElectronicData::Spacing [protected] |
Used to determine the spacing of the image data.
Definition at line 112 of file vtkOpenQubeElectronicData.h.
The documentation for this class was generated from the following file:
- dox/Chemistry/vtkOpenQubeElectronicData.h
