Provides access to and storage of electronic data calculated by OpenQube.
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#include <vtkOpenQubeElectronicData.h>
Inherits vtkAbstractElectronicData.
Provides access to and storage of electronic data calculated by OpenQube.
- Tests:
- vtkOpenQubeElectronicData (Tests)
Definition at line 38 of file vtkOpenQubeElectronicData.h.
vtkOpenQubeElectronicData::vtkOpenQubeElectronicData |
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vtkOpenQubeElectronicData::~vtkOpenQubeElectronicData |
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static int vtkOpenQubeElectronicData::IsTypeOf |
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const char * |
type | ) |
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virtual int vtkOpenQubeElectronicData::IsA |
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const char * |
type | ) |
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virtual vtkObjectBase* vtkOpenQubeElectronicData::NewInstanceInternal |
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const |
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void vtkOpenQubeElectronicData::PrintSelf |
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ostream & |
os, |
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vtkIndent |
indent |
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vtkIdType vtkOpenQubeElectronicData::GetNumberOfMOs |
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Returns the number of molecular orbitals in the OpenQube::BasisSet.
unsigned int vtkOpenQubeElectronicData::GetNumberOfElectrons |
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Returns the number of electrons in the molecule.
vtkImageData* vtkOpenQubeElectronicData::GetMO |
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vtkIdType |
orbitalNumber | ) |
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Returns the vtkImageData for the requested molecular orbital. The data will be calculated when first requested, and cached for later requests.
vtkImageData* vtkOpenQubeElectronicData::GetElectronDensity |
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Returns vtkImageData for the molecule's electron density. The data will be calculated when first requested, and cached for later requests.
virtual void vtkOpenQubeElectronicData::SetBasisSet |
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OpenQube::BasisSet * |
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Set/Get the OpenQube::BasisSet object used to generate the image data
virtual OpenQube::BasisSet* vtkOpenQubeElectronicData::GetBasisSet |
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Set/Get the OpenQube::BasisSet object used to generate the image data
virtual void vtkOpenQubeElectronicData::SetPadding |
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double |
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Set/Get the padding around the molecule used in determining the image limits. Default: 2.0
virtual double vtkOpenQubeElectronicData::GetPadding |
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Set/Get the padding around the molecule used in determining the image limits. Default: 2.0
virtual void vtkOpenQubeElectronicData::SetSpacing |
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double |
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Set/Get the interval distance between grid points. Default: 0.1
virtual double vtkOpenQubeElectronicData::GetSpacing |
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Set/Get the interval distance between grid points. Default: 0.1
vtkOpenQubeElectronicData::vtkGetNewMacro |
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Images |
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vtkDataSetCollection |
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Get the collection of cached images
virtual void vtkOpenQubeElectronicData::DeepCopy |
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vtkDataObject * |
obj | ) |
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Deep copies the data object into this.
vtkImageData* vtkOpenQubeElectronicData::CalculateMO |
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vtkIdType |
orbitalNumber | ) |
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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 |
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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 |
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OpenQube::Cube * |
qube, |
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vtkImageData * |
image |
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Converts an OpenQube::Cube object into vtkImageData.
vtkNew<vtkDataSetCollection> vtkOpenQubeElectronicData::Images |
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OpenQube::BasisSet* vtkOpenQubeElectronicData::BasisSet |
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double vtkOpenQubeElectronicData::Spacing |
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The documentation for this class was generated from the following file: