Provides access to and storage of chemical electronic data. More...
#include <vtkAbstractElectronicData.h>
Public Types | |
| typedef vtkDataObject | Superclass |
Public Member Functions | |
| virtual const char * | GetClassName () |
| virtual int | IsA (const char *type) |
| virtual void | PrintSelf (ostream &os, vtkIndent indent) |
| virtual vtkIdType | GetNumberOfMOs ()=0 |
| virtual vtkIdType | GetNumberOfElectrons ()=0 |
| virtual vtkImageData * | GetMO (vtkIdType orbitalNumber)=0 |
| virtual vtkImageData * | GetElectronDensity ()=0 |
| vtkImageData * | GetHOMO () |
| vtkImageData * | GetLUMO () |
| vtkIdType | GetHOMOOrbitalNumber () |
| vtkIdType | GetLUMOOrbitalNumber () |
| virtual void | DeepCopy (vtkDataObject *obj) |
| bool | IsHOMO (vtkIdType orbitalNumber) |
| bool | IsLUMO (vtkIdType orbitalNumber) |
| virtual double | GetPadding () |
Static Public Member Functions | |
| static int | IsTypeOf (const char *type) |
| static vtkAbstractElectronicData * | SafeDownCast (vtkObject *o) |
Protected Member Functions | |
| vtkAbstractElectronicData () | |
| ~vtkAbstractElectronicData () | |
Protected Attributes | |
| double | Padding |
Detailed Description
Provides access to and storage of chemical electronic data.
Definition at line 31 of file vtkAbstractElectronicData.h.
Member Typedef Documentation
Reimplemented from vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
Definition at line 34 of file vtkAbstractElectronicData.h.
Constructor & Destructor Documentation
| vtkAbstractElectronicData::vtkAbstractElectronicData | ( | ) | [protected] |
| vtkAbstractElectronicData::~vtkAbstractElectronicData | ( | ) | [protected] |
Member Function Documentation
| virtual const char* vtkAbstractElectronicData::GetClassName | ( | ) | [virtual] |
Reimplemented from vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| static int vtkAbstractElectronicData::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 vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| virtual int vtkAbstractElectronicData::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 vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| static vtkAbstractElectronicData* vtkAbstractElectronicData::SafeDownCast | ( | vtkObject * | o | ) | [static] |
Reimplemented from vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| virtual void vtkAbstractElectronicData::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 vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| virtual vtkIdType vtkAbstractElectronicData::GetNumberOfMOs | ( | ) | [pure virtual] |
Returns the number of molecular orbitals available.
Implemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| virtual vtkIdType vtkAbstractElectronicData::GetNumberOfElectrons | ( | ) | [pure virtual] |
Returns the number of electrons in the molecule.
Implemented in vtkProgrammableElectronicData, and vtkOpenQubeElectronicData.
| virtual vtkImageData* vtkAbstractElectronicData::GetMO | ( | vtkIdType | orbitalNumber | ) | [pure virtual] |
Returns the vtkImageData for the requested molecular orbital.
Implemented in vtkProgrammableElectronicData, and vtkOpenQubeElectronicData.
| virtual vtkImageData* vtkAbstractElectronicData::GetElectronDensity | ( | ) | [pure virtual] |
Returns vtkImageData for the molecule's electron density. The data will be calculated when first requested, and cached for later requests.
Implemented in vtkProgrammableElectronicData, and vtkOpenQubeElectronicData.
| vtkImageData* vtkAbstractElectronicData::GetHOMO | ( | ) | [inline] |
Returns vtkImageData for the Highest Occupied Molecular Orbital.
Definition at line 52 of file vtkAbstractElectronicData.h.
| vtkImageData* vtkAbstractElectronicData::GetLUMO | ( | ) | [inline] |
Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
Definition at line 55 of file vtkAbstractElectronicData.h.
| vtkIdType vtkAbstractElectronicData::GetHOMOOrbitalNumber | ( | ) | [inline] |
Definition at line 59 of file vtkAbstractElectronicData.h.
| vtkIdType vtkAbstractElectronicData::GetLUMOOrbitalNumber | ( | ) | [inline] |
Definition at line 66 of file vtkAbstractElectronicData.h.
| bool vtkAbstractElectronicData::IsHOMO | ( | vtkIdType | orbitalNumber | ) | [inline] |
Returns true if the given orbital number is the Highest Occupied Molecular Orbital, false otherwise.
Definition at line 74 of file vtkAbstractElectronicData.h.
| bool vtkAbstractElectronicData::IsLUMO | ( | vtkIdType | orbitalNumber | ) | [inline] |
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise.
Definition at line 83 of file vtkAbstractElectronicData.h.
| virtual void vtkAbstractElectronicData::DeepCopy | ( | vtkDataObject * | obj | ) | [virtual] |
Deep copies the data object into this.
Reimplemented from vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
| virtual double vtkAbstractElectronicData::GetPadding | ( | ) | [virtual] |
Get the padding between the molecule and the cube boundaries. This is used to determine the dataset's bounds.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
Member Data Documentation
double vtkAbstractElectronicData::Padding [protected] |
Definition at line 102 of file vtkAbstractElectronicData.h.
The documentation for this class was generated from the following file:
- dox/Chemistry/vtkAbstractElectronicData.h
