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,H+H+H+HjH+H+H+H+H+H+H+H+HH+HѲH+H+H+H+H+H+H+H++H+H+[A^]ÐUHH=eH5H_H 0"u}H6H=/"H#]ÐUH]$fDUHSPHH=H5HH ^"uHH=+"H5ƢHH!t H tH[]H=H[]C"fUHAVSH0HuH,HEЋFEHEHEH}ȃHuB"H]H=/H1$AtDH=CH$t1H=CH$tH= :H#t H!Lc!HuL !!1H0[A^]UHAWAVSH(HuH@,HED~D}HG]ԉ]؅yH!HHLw(HEMA)Au{HuH}/!}L}tH=L#AtuH=AL"tbH=BL"tOH=8L"tRE1HuCLHt6HHt)HHH1Q@H߾1HH [A^]UHAVSH HuH&HEDvDuHG]]y HHt H(HtD9u=HHt1H}111c HHHH [A^]f.fUHAWAVSH(HuH%HED~D}HG]ԉ]؅y HHt\Lw(MtSA)Au7H5)'H}HU}t0}t7LHwHu9H}1H([A^A_]ILHHHuHŔHUHAWAVSH(HuH%HED~D}HG]ԉ]؅y(HHLw(HEMA)AHuH} }H]MHL HtMtLHMtLHHIILII 4J ;H9s J 8H9LHHyHHHƉH`sd1H}1+HE1ILHhNH\1H([A^A_]Idž%HH)13L30L0D3 L30D0 L00D3@L3PD0@L0PD3`L3pD0`L0pHHuHt"HHD3 3D0 0H HuI9AHHILHt'1f.  HH9uI)HHHrQ1 T TT TT TT TT TT TT THI9uILHHؑHUHAWAVSH(HuH#HEDvDuHG]܉]y 8HHt$H(HtD9uEt2LiHt71H}111HH([A^A_]HpI2HuMt3LILHBHHuLLHHH또UHAVSH=IHHHH).HaAHIH1SH]HjH虙HqH詬H豴HHqHHaHHL[A^]H=dH5%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % %%%%%%%%%% %"%$%&%(%*%,%.%0%2%4%6%8%:%<%>%@%B%D%F%H%J%L%N%P%R%T%V%X%Z%\%^%`%b%d%f%h%j%l%n%p%r%t%v%x%z%|%~%%%%%%%%%%%%%%%%%%%%%%hhh8zhTphgfh}\hRhHh>h4h*h  h)h hLAS%hh)h0h^hhh h@hthhh xh- nhQ dh{ Zh Ph Fh hd4h*hF hLhc h}hhhhIhyhhhhChlhhh%hMvhulhbhXhNhDh=:he0h&hhhB hhh=hhohhhvtkBlueObeliskDatavtkDomainsChemistryPython.vtkBlueObeliskDatavtkBlueObeliskData - Contains chemical data from the Blue Superclass: vtkObject Obelisk Data Repository The Blue Obelisk Data Repository is a free, open repository of chemical information. This class is a container for this information. ote This class contains only the raw arrays parsed from the BODR. For more convenient access to this data, use the vtkPeriodicTable class. ote If you must use this class directly, consider using the static vtkBlueObeliskData object accessible through vtkPeriodicTable::GetBlueObeliskData(). This object is automatically populated on the first instantiation of vtkPeriodicTable. IsTypeOfV.IsTypeOf(string) -> int C++: static vtkTypeBool IsTypeOf(const char *type) 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. IsAV.IsA(string) -> int C++: vtkTypeBool IsA(const char *type) override; 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. SafeDownCastV.SafeDownCast(vtkObjectBase) -> vtkBlueObeliskData C++: static vtkBlueObeliskData *SafeDownCast(vtkObjectBase *o) NewInstanceV.NewInstance() -> vtkBlueObeliskData C++: vtkBlueObeliskData *NewInstance() InitializeV.Initialize() C++: void Initialize() Fill this object using an internal vtkBlueObeliskDataParser instance. Check that the vtkSimpleMutexLock GetWriteMutex() is locked before calling this method on a static instance in a multithreaded environment. IsInitializedV.IsInitialized() -> bool C++: bool IsInitialized() Check if this object has been initialized yet. GetNumberOfElementsV.GetNumberOfElements() -> int C++: virtual unsigned short GetNumberOfElements() Return the number of elements for which this vtkBlueObeliskData instance contains information. GetSymbolsV.GetSymbols() -> vtkStringArray C++: virtual vtkStringArray *GetSymbols() Access the raw arrays stored in this vtkBlueObeliskData. GetLowerSymbolsV.GetLowerSymbols() -> vtkStringArray C++: virtual vtkStringArray *GetLowerSymbols() Access the raw arrays stored in this vtkBlueObeliskData. GetNamesV.GetNames() -> vtkStringArray C++: virtual vtkStringArray *GetNames() Access the raw arrays stored in this vtkBlueObeliskData. GetLowerNamesV.GetLowerNames() -> vtkStringArray C++: virtual vtkStringArray *GetLowerNames() Access the raw arrays stored in this vtkBlueObeliskData. GetPeriodicTableBlocksV.GetPeriodicTableBlocks() -> vtkStringArray C++: virtual vtkStringArray *GetPeriodicTableBlocks() Access the raw arrays stored in this vtkBlueObeliskData. GetElectronicConfigurationsV.GetElectronicConfigurations() -> vtkStringArray C++: virtual vtkStringArray *GetElectronicConfigurations() Access the raw arrays stored in this vtkBlueObeliskData. GetFamiliesV.GetFamilies() -> vtkStringArray C++: virtual vtkStringArray *GetFamilies() Access the raw arrays stored in this vtkBlueObeliskData. GetMassesV.GetMasses() -> vtkFloatArray C++: virtual vtkFloatArray *GetMasses() GetExactMassesV.GetExactMasses() -> vtkFloatArray C++: virtual vtkFloatArray *GetExactMasses() GetIonizationEnergiesV.GetIonizationEnergies() -> vtkFloatArray C++: virtual vtkFloatArray *GetIonizationEnergies() GetElectronAffinitiesV.GetElectronAffinities() -> vtkFloatArray C++: virtual vtkFloatArray *GetElectronAffinities() GetPaulingElectronegativitiesV.GetPaulingElectronegativities() -> vtkFloatArray C++: virtual vtkFloatArray *GetPaulingElectronegativities() GetCovalentRadiiV.GetCovalentRadii() -> vtkFloatArray C++: virtual vtkFloatArray *GetCovalentRadii() GetVDWRadiiV.GetVDWRadii() -> vtkFloatArray C++: virtual vtkFloatArray *GetVDWRadii() GetDefaultColorsV.GetDefaultColors() -> vtkFloatArray C++: virtual vtkFloatArray *GetDefaultColors() GetBoilingPointsV.GetBoilingPoints() -> vtkFloatArray C++: virtual vtkFloatArray *GetBoilingPoints() GetMeltingPointsV.GetMeltingPoints() -> vtkFloatArray C++: virtual vtkFloatArray *GetMeltingPoints() GetPeriodsV.GetPeriods() -> vtkUnsignedShortArray C++: virtual vtkUnsignedShortArray *GetPeriods() GetGroupsV.GetGroups() -> vtkUnsignedShortArray C++: virtual vtkUnsignedShortArray *GetGroups() vtkObjectvtkObjectBasevtkBlueObeliskDataParservtkDomainsChemistryPython.vtkBlueObeliskDataParservtkBlueObeliskDataParser - Fill a vtkBlueObeliskData container with data from the BODR XML dataset. Superclass: vtkXMLParser The Blue Obelisk Data Repository is a free, open repository of chemical information. This class extracts the BODR information into vtk arrays, which are stored in a vtkBlueObeliskData object. \warning The vtkBlueObeliskDataParser class should never need to be used directly. For convenient access to the BODR data, use vtkPeriodicTable. For access to the raw arrays produced by this parser, see the vtkBlueObeliskData class. A static vtkBlueObeliskData object is accessible via vtkPeriodicTable::GetBlueObeliskData(). @sa vtkPeriodicTable vtkBlueObeliskData V.SafeDownCast(vtkObjectBase) -> vtkBlueObeliskDataParser C++: static vtkBlueObeliskDataParser *SafeDownCast( vtkObjectBase *o) V.NewInstance() -> vtkBlueObeliskDataParser C++: vtkBlueObeliskDataParser *NewInstance() SetTargetV.SetTarget(vtkBlueObeliskData) C++: virtual void SetTarget(vtkBlueObeliskData *bodr) Set the target vtkBlueObeliskData object that this parser will populate ParseV.Parse() -> int C++: int Parse() override; V.Parse(string) -> int C++: int Parse(const char *) override; V.Parse(string, int) -> int C++: int Parse(const char *, unsigned int) override; Start parsing vtkXMLParservtkCMLMoleculeReadervtkDomainsChemistryPython.vtkCMLMoleculeReadervtkCMLMoleculeReader - Read a CML file and output a vtkMolecule object Superclass: vtkMoleculeAlgorithm V.SafeDownCast(vtkObjectBase) -> vtkCMLMoleculeReader C++: static vtkCMLMoleculeReader *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkCMLMoleculeReader C++: vtkCMLMoleculeReader *NewInstance() GetOutputV.GetOutput() -> vtkMolecule C++: vtkMolecule *GetOutput() Get/Set the output (vtkMolecule) that the reader will fill SetOutputV.SetOutput(vtkMolecule) C++: void SetOutput(vtkMolecule *) override; Get/Set the output (vtkMolecule) that the reader will fill SetFileNameV.SetFileName(string) C++: virtual void SetFileName(const char *_arg) Get/Set the name of the CML file GetFileNameV.GetFileName() -> string C++: virtual char *GetFileName() Get/Set the name of the CML file vtkMoleculeAlgorithmvtkAlgorithmvtkMoleculevtkGaussianCubeReader2vtkDomainsChemistryPython.vtkGaussianCubeReader2vtkGaussianCubeReader2 - Read a Gaussian Cube file and output a vtkMolecule object and a vtkImageData Superclass: vtkMoleculeAlgorithm @par Thanks: Dr. Jean M. Favre who developed and contributed this class. V.SafeDownCast(vtkObjectBase) -> vtkGaussianCubeReader2 C++: static vtkGaussianCubeReader2 *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkGaussianCubeReader2 C++: vtkGaussianCubeReader2 *NewInstance() GetGridOutputV.GetGridOutput() -> vtkImageData C++: vtkImageData *GetGridOutput() Get/Set the output (vtkImageData) that the reader will fill vtkDomainsChemistryPython.vtkMoleculeAlgorithmvtkMoleculeAlgorithm - Superclass for algorithms that operate on vtkMolecules Superclass: vtkAlgorithm vtkMoleculeAlgorithm is a convenience class to make writing algorithms easier. There are some assumptions and defaults made by this class you should be aware of. This class defaults such that your filter will have one input port and one output port. If that is not the case simply change it with SetNumberOfInputPorts etc. See this class constructor for the default. This class also provides a FillInputPortInfo method that by default says that all inputs will be vtkMolecules. If that isn't the case then please override this method in your subclass. You should implement the subclass's algorithm into RequestData( request, inputVec, outputVec). V.SafeDownCast(vtkObjectBase) -> vtkMoleculeAlgorithm C++: static vtkMoleculeAlgorithm *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkMoleculeAlgorithm C++: vtkMoleculeAlgorithm *NewInstance() V.GetOutput() -> vtkMolecule C++: vtkMolecule *GetOutput() V.GetOutput(int) -> vtkMolecule C++: vtkMolecule *GetOutput(int) Get the output data object for a port on this algorithm. V.SetOutput(vtkMolecule) C++: virtual void SetOutput(vtkMolecule *d) Get the output data object for a port on this algorithm. GetInputV.GetInput() -> vtkDataObject C++: vtkDataObject *GetInput() V.GetInput(int) -> vtkDataObject C++: vtkDataObject *GetInput(int port) GetMoleculeInputV.GetMoleculeInput(int) -> vtkMolecule C++: vtkMolecule *GetMoleculeInput(int port) SetInputDataV.SetInputData(vtkDataObject) C++: void SetInputData(vtkDataObject *) V.SetInputData(int, vtkDataObject) C++: void SetInputData(int, vtkDataObject *) Set an input of this algorithm. You should not override these methods because they are not the only way to connect a pipeline. Note that these methods support old-style pipeline connections. When writing new code you should use the more general vtkAlgorithm::SetInputConnection(). These methods transform the input index to the input port index, not an index of a connection within a single port. AddInputDataV.AddInputData(vtkDataObject) C++: void AddInputData(vtkDataObject *) V.AddInputData(int, vtkDataObject) C++: void AddInputData(int, vtkDataObject *) Add an input of this algorithm. Note that these methods support old-style pipeline connections. When writing new code you should use the more general vtkAlgorithm::AddInputConnection(). See SetInputData() for details. vtkDataObjectvtkMoleculeMapperCovalentRadiusVDWRadiusUnitRadiusCustomArrayRadiusSingleColorDiscreteByAtomvtkDomainsChemistryPython.vtkMoleculeMappervtkMoleculeMapper - Mapper that draws vtkMolecule objects Superclass: vtkMapper vtkMoleculeMapper uses glyphs (display lists) to quickly render a molecule. V.SafeDownCast(vtkObjectBase) -> vtkMoleculeMapper C++: static vtkMoleculeMapper *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkMoleculeMapper C++: vtkMoleculeMapper *NewInstance() V.SetInputData(vtkMolecule) C++: void SetInputData(vtkMolecule *in) Get/Set the input vtkMolecule. V.GetInput() -> vtkMolecule C++: vtkMolecule *GetInput() Get/Set the input vtkMolecule. UseBallAndStickSettingsV.UseBallAndStickSettings() C++: void UseBallAndStickSettings() Set ivars to default ball-and-stick settings. This is equivalent to the following: - SetRenderAtoms( true ) - SetRenderBonds( true ) - SetAtomicRadiusType( VDWRadius ) - SetAtomicRadiusScaleFactor( 0.3 ) - SetBondColorMode( DiscreteByAtom ) - SetUseMultiCylindersForBonds( true ) - SetBondRadius( 0.075 ) UseVDWSpheresSettingsV.UseVDWSpheresSettings() C++: void UseVDWSpheresSettings() Set ivars to default van der Waals spheres settings. This is equivalent to the following: - SetRenderAtoms( true ) - SetRenderBonds( true ) - SetAtomicRadiusType( VDWRadius ) - SetAtomicRadiusScaleFactor( 1.0 ) - SetBondColorMode( DiscreteByAtom ) - SetUseMultiCylindersForBonds( true ) - SetBondRadius( 0.075 ) UseLiquoriceStickSettingsV.UseLiquoriceStickSettings() C++: void UseLiquoriceStickSettings() Set ivars to default liquorice stick settings. This is equivalent to the following: - SetRenderAtoms( true ) - SetRenderBonds( true ) - SetAtomicRadiusType( UnitRadius ) - SetAtomicRadiusScaleFactor( 0.1 ) - SetBondColorMode( DiscreteByAtom ) - SetUseMultiCylindersForBonds( false ) - SetBondRadius( 0.1 ) UseFastSettingsV.UseFastSettings() C++: void UseFastSettings() Set ivars to use fast settings that may be useful for rendering extremely large molecules where the overall shape is more important than the details of the atoms/bond. This is equivalent to the following: - SetRenderAtoms( true ) - SetRenderBonds( true ) - SetAtomicRadiusType( UnitRadius ) - SetAtomicRadiusScaleFactor( 0.60 ) - SetBondColorMode( SingleColor ) - SetBondColor( 50, 50, 50 ) - SetUseMultiCylindersForBonds( false ) - SetBondRadius( 0.075 ) GetRenderAtomsV.GetRenderAtoms() -> bool C++: virtual bool GetRenderAtoms() Get/Set whether or not to render atoms. Default: On. SetRenderAtomsV.SetRenderAtoms(bool) C++: virtual void SetRenderAtoms(bool _arg) Get/Set whether or not to render atoms. Default: On. RenderAtomsOnV.RenderAtomsOn() C++: virtual void RenderAtomsOn() Get/Set whether or not to render atoms. Default: On. RenderAtomsOffV.RenderAtomsOff() C++: virtual void RenderAtomsOff() Get/Set whether or not to render atoms. Default: On. GetRenderBondsV.GetRenderBonds() -> bool C++: virtual bool GetRenderBonds() Get/Set whether or not to render bonds. Default: On. SetRenderBondsV.SetRenderBonds(bool) C++: virtual void SetRenderBonds(bool _arg) Get/Set whether or not to render bonds. Default: On. RenderBondsOnV.RenderBondsOn() C++: virtual void RenderBondsOn() Get/Set whether or not to render bonds. Default: On. RenderBondsOffV.RenderBondsOff() C++: virtual void RenderBondsOff() Get/Set whether or not to render bonds. Default: On. GetRenderLatticeV.GetRenderLattice() -> bool C++: virtual bool GetRenderLattice() Get/Set whether or not to render the unit cell lattice, if present. Default: On. SetRenderLatticeV.SetRenderLattice(bool) C++: virtual void SetRenderLattice(bool _arg) Get/Set whether or not to render the unit cell lattice, if present. Default: On. RenderLatticeOnV.RenderLatticeOn() C++: virtual void RenderLatticeOn() Get/Set whether or not to render the unit cell lattice, if present. Default: On. RenderLatticeOffV.RenderLatticeOff() C++: virtual void RenderLatticeOff() Get/Set whether or not to render the unit cell lattice, if present. Default: On. GetAtomicRadiusTypeV.GetAtomicRadiusType() -> int C++: virtual int GetAtomicRadiusType() Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. SetAtomicRadiusTypeV.SetAtomicRadiusType(int) C++: virtual void SetAtomicRadiusType(int _arg) Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. GetAtomicRadiusTypeAsStringV.GetAtomicRadiusTypeAsString() -> string C++: const char *GetAtomicRadiusTypeAsString() Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. SetAtomicRadiusTypeToCovalentRadiusV.SetAtomicRadiusTypeToCovalentRadius() C++: void SetAtomicRadiusTypeToCovalentRadius() Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. SetAtomicRadiusTypeToVDWRadiusV.SetAtomicRadiusTypeToVDWRadius() C++: void SetAtomicRadiusTypeToVDWRadius() Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. SetAtomicRadiusTypeToUnitRadiusV.SetAtomicRadiusTypeToUnitRadius() C++: void SetAtomicRadiusTypeToUnitRadius() Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. SetAtomicRadiusTypeToCustomArrayRadiusV.SetAtomicRadiusTypeToCustomArrayRadius() C++: void SetAtomicRadiusTypeToCustomArrayRadius() Get/Set the type of radius used to generate the atoms. Default: VDWRadius. If CustomArrayRadius is used, the VertexData array named 'radii' is used for per-atom radii. GetAtomicRadiusScaleFactorV.GetAtomicRadiusScaleFactor() -> float C++: virtual float GetAtomicRadiusScaleFactor() Get/Set the uniform scaling factor applied to the atoms. This is ignored when AtomicRadiusType == CustomArrayRadius. Default: 0.3. SetAtomicRadiusScaleFactorV.SetAtomicRadiusScaleFactor(float) C++: virtual void SetAtomicRadiusScaleFactor(float _arg) Get/Set the uniform scaling factor applied to the atoms. This is ignored when AtomicRadiusType == CustomArrayRadius. Default: 0.3. GetUseMultiCylindersForBondsV.GetUseMultiCylindersForBonds() -> bool C++: virtual bool GetUseMultiCylindersForBonds() Get/Set whether multicylinders will be used to represent multiple bonds. Default: On. SetUseMultiCylindersForBondsV.SetUseMultiCylindersForBonds(bool) C++: virtual void SetUseMultiCylindersForBonds(bool _arg) Get/Set whether multicylinders will be used to represent multiple bonds. Default: On. UseMultiCylindersForBondsOnV.UseMultiCylindersForBondsOn() C++: virtual void UseMultiCylindersForBondsOn() Get/Set whether multicylinders will be used to represent multiple bonds. Default: On. UseMultiCylindersForBondsOffV.UseMultiCylindersForBondsOff() C++: virtual void UseMultiCylindersForBondsOff() Get/Set whether multicylinders will be used to represent multiple bonds. Default: On. GetBondColorModeV.GetBondColorMode() -> int C++: virtual int GetBondColorMode() Get/Set the method by which bonds are colored. * If 'SingleColor' is used, all bonds will be the same color. Use * SetBondColor to set the rgb values used. * If 'DiscreteByAtom' is selected, each bond is colored using the * same lookup table as the atoms at each end, with a sharp color * boundary at the bond center. SetBondColorModeV.SetBondColorMode(int) C++: virtual void SetBondColorMode(int _arg) Get/Set the method by which bonds are colored. * If 'SingleColor' is used, all bonds will be the same color. Use * SetBondColor to set the rgb values used. * If 'DiscreteByAtom' is selected, each bond is colored using the * same lookup table as the atoms at each end, with a sharp color * boundary at the bond center. GetBondColorModeAsStringV.GetBondColorModeAsString() -> string C++: const char *GetBondColorModeAsString() Get/Set the method by which bonds are colored. * If 'SingleColor' is used, all bonds will be the same color. Use * SetBondColor to set the rgb values used. * If 'DiscreteByAtom' is selected, each bond is colored using the * same lookup table as the atoms at each end, with a sharp color * boundary at the bond center. SetBondColorModeToSingleColorV.SetBondColorModeToSingleColor() C++: void SetBondColorModeToSingleColor() Get/Set the method by which bonds are colored. * If 'SingleColor' is used, all bonds will be the same color. Use * SetBondColor to set the rgb values used. * If 'DiscreteByAtom' is selected, each bond is colored using the * same lookup table as the atoms at each end, with a sharp color * boundary at the bond center. SetBondColorModeToDiscreteByAtomV.SetBondColorModeToDiscreteByAtom() C++: void SetBondColorModeToDiscreteByAtom() Get/Set the method by which bonds are colored. * If 'SingleColor' is used, all bonds will be the same color. Use * SetBondColor to set the rgb values used. * If 'DiscreteByAtom' is selected, each bond is colored using the * same lookup table as the atoms at each end, with a sharp color * boundary at the bond center. GetBondColorV.GetBondColor() -> (int, int, int) C++: unsigned char *GetBondColor() SetBondColorV.SetBondColor(int, int, int) C++: void SetBondColor(unsigned char, unsigned char, unsigned char) V.SetBondColor((int, int, int)) C++: void SetBondColor(unsigned char a[3]) GetBondRadiusV.GetBondRadius() -> float C++: virtual float GetBondRadius() Get/Set the radius of the bond cylinders. Default: 0.075 SetBondRadiusV.SetBondRadius(float) C++: virtual void SetBondRadius(float _arg) Get/Set the radius of the bond cylinders. Default: 0.075 GetLatticeColorV.GetLatticeColor() -> (int, int, int) C++: unsigned char *GetLatticeColor() SetLatticeColorV.SetLatticeColor(int, int, int) C++: void SetLatticeColor(unsigned char, unsigned char, unsigned char) V.SetLatticeColor((int, int, int)) C++: void SetLatticeColor(unsigned char a[3]) GetSelectedAtomsAndBondsV.GetSelectedAtomsAndBonds(vtkSelection, vtkIdTypeArray, vtkIdTypeArray) C++: virtual void GetSelectedAtomsAndBonds( vtkSelection *selection, vtkIdTypeArray *atomIds, vtkIdTypeArray *bondIds) Extract the ids atoms and/or bonds rendered by this molecule from a vtkSelection object. The vtkIdTypeArray GetSelectedAtomsV.GetSelectedAtoms(vtkSelection, vtkIdTypeArray) C++: virtual void GetSelectedAtoms(vtkSelection *selection, vtkIdTypeArray *atomIds) Extract the ids atoms and/or bonds rendered by this molecule from a vtkSelection object. The vtkIdTypeArray GetSelectedBondsV.GetSelectedBonds(vtkSelection, vtkIdTypeArray) C++: virtual void GetSelectedBonds(vtkSelection *selection, vtkIdTypeArray *bondIds) Extract the ids atoms and/or bonds rendered by this molecule from a vtkSelection object. The vtkIdTypeArray RenderV.Render(vtkRenderer, vtkActor) C++: void Render(vtkRenderer *, vtkActor *) override; Reimplemented from base class ReleaseGraphicsResourcesV.ReleaseGraphicsResources(vtkWindow) C++: void ReleaseGraphicsResources(vtkWindow *) override; Reimplemented from base class GetBoundsV.GetBounds() -> (float, ...) C++: double *GetBounds() override; V.GetBounds([float, float, float, float, float, float]) C++: void GetBounds(double bounds[6]) override; Reimplemented from base class FillInputPortInformationV.FillInputPortInformation(int, vtkInformation) -> int C++: int FillInputPortInformation(int port, vtkInformation *info) override; Reimplemented from base class GetSupportsSelectionV.GetSupportsSelection() -> bool C++: bool GetSupportsSelection() override; Reimplemented from base class vtkMappervtkAbstractMapper3DvtkAbstractMappervtkSelectionvtkIdTypeArrayvtkRenderervtkActorvtkWindowp_voidvtkInformationvtkMoleculeToAtomBallFiltervtkDomainsChemistryPython.vtkMoleculeToAtomBallFiltervtkMoleculeToAtomBallFilter - Generate polydata with spheres representing atoms Superclass: vtkMoleculeToPolyDataFilter This filter is used to generate one sphere for each atom in the input vtkMolecule. Each sphere is centered at the atom center and can be scaled using either covalent or van der Waals radii. The point scalars of the output vtkPolyData contains the atomic number of the appropriate atom for color mapping. ote Consider using the faster, simpler vtkMoleculeMapper class, rather than generating polydata manually via these filters. @sa vtkMoleculeMapper vtkMoleculeToBondStickFilter V.SafeDownCast(vtkObjectBase) -> vtkMoleculeToAtomBallFilter C++: static vtkMoleculeToAtomBallFilter *SafeDownCast( vtkObjectBase *o) V.NewInstance() -> vtkMoleculeToAtomBallFilter C++: vtkMoleculeToAtomBallFilter *NewInstance() GetRadiusSourceV.GetRadiusSource() -> int C++: virtual int GetRadiusSource() SetRadiusSourceV.SetRadiusSource(int) C++: virtual void SetRadiusSource(int _arg) GetResolutionV.GetResolution() -> int C++: virtual int GetResolution() SetResolutionV.SetResolution(int) C++: virtual void SetResolution(int _arg) GetRadiusScaleV.GetRadiusScale() -> float C++: virtual double GetRadiusScale() SetRadiusScaleV.SetRadiusScale(float) C++: virtual void SetRadiusScale(double _arg) vtkMoleculeToPolyDataFiltervtkPolyDataAlgorithmvtkMoleculeToBondStickFiltervtkDomainsChemistryPython.vtkMoleculeToBondStickFiltervtkMoleculeToBondStickFilter - Generate polydata with cylinders representing bonds Superclass: vtkMoleculeToPolyDataFilter V.SafeDownCast(vtkObjectBase) -> vtkMoleculeToBondStickFilter C++: static vtkMoleculeToBondStickFilter *SafeDownCast( vtkObjectBase *o) V.NewInstance() -> vtkMoleculeToBondStickFilter C++: vtkMoleculeToBondStickFilter *NewInstance() vtkDomainsChemistryPython.vtkMoleculeToPolyDataFiltervtkMoleculeToPolyDataFilter - abstract filter class Superclass: vtkPolyDataAlgorithm vtkMoleculeToPolyDataFilter is an abstract filter class whose subclasses take as input datasets of type vtkMolecule and generate polygonal data on output. V.SafeDownCast(vtkObjectBase) -> vtkMoleculeToPolyDataFilter C++: static vtkMoleculeToPolyDataFilter *SafeDownCast( vtkObjectBase *o) V.NewInstance() -> vtkMoleculeToPolyDataFilter C++: vtkMoleculeToPolyDataFilter *NewInstance() V.GetInput() -> vtkMolecule C++: vtkMolecule *GetInput() vtkPeriodicTablevtkDomainsChemistryPython.vtkPeriodicTablevtkPeriodicTable - Access to information about the elements. Superclass: vtkObject Sourced from the Blue Obelisk Data Repository @sa vtkBlueObeliskData vtkBlueObeliskDataParser V.SafeDownCast(vtkObjectBase) -> vtkPeriodicTable C++: static vtkPeriodicTable *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkPeriodicTable C++: vtkPeriodicTable *NewInstance() GetBlueObeliskDataV.GetBlueObeliskData() -> vtkBlueObeliskData C++: virtual vtkBlueObeliskData *GetBlueObeliskData() Access the static vtkBlueObeliskData object for raw access to BODR data. V.GetNumberOfElements() -> int C++: unsigned short GetNumberOfElements() Returns the number of elements in the periodic table. GetSymbolV.GetSymbol(int) -> string C++: const char *GetSymbol(const unsigned short atomicNum) Given an atomic number, returns the symbol associated with the element GetElementNameV.GetElementName(int) -> string C++: const char *GetElementName(const unsigned short atomicNum) Given an atomic number, returns the name of the element GetAtomicNumberV.GetAtomicNumber(string) -> int C++: unsigned short GetAtomicNumber(const vtkStdString &str) Given a case-insensitive string that contains the symbol or name of an element, return the corresponding atomic number. GetCovalentRadiusV.GetCovalentRadius(int) -> float C++: float GetCovalentRadius(const unsigned short atomicNum) Given an atomic number, return the covalent radius of the atom GetVDWRadiusV.GetVDWRadius(int) -> float C++: float GetVDWRadius(const unsigned short atomicNum) Given an atomic number, returns the van der Waals radius of the atom GetDefaultLUTV.GetDefaultLUT(vtkLookupTable) C++: void GetDefaultLUT(vtkLookupTable *) Fill the given vtkLookupTable to map atomic numbers to the familiar RGB tuples provided by the Blue Obelisk Data Repository GetDefaultRGBTupleV.GetDefaultRGBTuple(int, [float, float, float]) C++: void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3]) V.GetDefaultRGBTuple(int) -> vtkColor3f C++: vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum) Given an atomic number, return the familiar RGB tuple provided by the Blue Obelisk Data Repository vtkLookupTablevtkColor3fvtkProgrammableElectronicDatavtkDomainsChemistryPython.vtkProgrammableElectronicDatavtkProgrammableElectronicData - Provides access to and storage of user-generated vtkImageData that describes electrons. Superclass: vtkAbstractElectronicData V.SafeDownCast(vtkObjectBase) -> vtkProgrammableElectronicData C++: static vtkProgrammableElectronicData *SafeDownCast( vtkObjectBase *o) V.NewInstance() -> vtkProgrammableElectronicData C++: vtkProgrammableElectronicData *NewInstance() GetNumberOfMOsV.GetNumberOfMOs() -> int C++: vtkIdType GetNumberOfMOs() override; Get/Set the number of molecular orbitals. Setting this will resize this internal array of MOs. SetNumberOfMOsV.SetNumberOfMOs(int) C++: virtual void SetNumberOfMOs(vtkIdType) Get/Set the number of molecular orbitals. Setting this will resize this internal array of MOs. GetNumberOfElectronsV.GetNumberOfElectrons() -> int C++: vtkIdType GetNumberOfElectrons() override; Get/Set the number of electrons in the molecule. Needed for HOMO/LUMO convenience functions SetNumberOfElectronsV.SetNumberOfElectrons(int) C++: virtual void SetNumberOfElectrons(vtkIdType _arg) Get/Set the number of electrons in the molecule. Needed for HOMO/LUMO convenience functions GetMOV.GetMO(int) -> vtkImageData C++: vtkImageData *GetMO(vtkIdType orbitalNumber) override; Get/Set the vtkImageData for the requested molecular orbital. SetMOV.SetMO(int, vtkImageData) C++: void SetMO(vtkIdType orbitalNumber, vtkImageData *data) Get/Set the vtkImageData for the requested molecular orbital. GetElectronDensityV.GetElectronDensity() -> vtkImageData C++: vtkImageData *GetElectronDensity() override; Get/Set the vtkImageData for the molecule's electron density. SetElectronDensityV.SetElectronDensity(vtkImageData) C++: virtual void SetElectronDensity(vtkImageData *) Get/Set the vtkImageData for the molecule's electron density. SetPaddingV.SetPadding(float) C++: virtual void SetPadding(double _arg) Set the padding around the molecule to which the cube extends. This is used to determine the dataset bounds. DeepCopyV.DeepCopy(vtkDataObject) C++: void DeepCopy(vtkDataObject *obj) override; Deep copies the data object into this. vtkAbstractElectronicDatavtkImageDatavtkProteinRibbonFiltervtkDomainsChemistryPython.vtkProteinRibbonFiltervtkProteinRibbonFilter - generates protein ribbons Superclass: vtkPolyDataAlgorithm vtkProteinRibbonFilter is a polydata algorithm that generates protein ribbons. V.SafeDownCast(vtkObjectBase) -> vtkProteinRibbonFilter C++: static vtkProteinRibbonFilter *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkProteinRibbonFilter C++: vtkProteinRibbonFilter *NewInstance() GetCoilWidthV.GetCoilWidth() -> float C++: virtual float GetCoilWidth() Width of the ribbon coil. Default is 0.3. SetCoilWidthV.SetCoilWidth(float) C++: virtual void SetCoilWidth(float _arg) Width of the ribbon coil. Default is 0.3. GetHelixWidthV.GetHelixWidth() -> float C++: virtual float GetHelixWidth() Width of the helix part of the ribbon. Default is 1.3. SetHelixWidthV.SetHelixWidth(float) C++: virtual void SetHelixWidth(float _arg) Width of the helix part of the ribbon. Default is 1.3. GetSubdivideFactorV.GetSubdivideFactor() -> int C++: virtual int GetSubdivideFactor() Smoothing factor of the ribbon. Default is 20. SetSubdivideFactorV.SetSubdivideFactor(int) C++: virtual void SetSubdivideFactor(int _arg) Smoothing factor of the ribbon. Default is 20. GetDrawSmallMoleculesAsSpheresV.GetDrawSmallMoleculesAsSpheres() -> bool C++: virtual bool GetDrawSmallMoleculesAsSpheres() If enabled, small molecules (HETATMs) are drawn as spheres. Default is true. SetDrawSmallMoleculesAsSpheresV.SetDrawSmallMoleculesAsSpheres(bool) C++: virtual void SetDrawSmallMoleculesAsSpheres(bool _arg) If enabled, small molecules (HETATMs) are drawn as spheres. Default is true. GetSphereResolutionV.GetSphereResolution() -> int C++: virtual int GetSphereResolution() Resolution of the spheres for small molecules. Default is 20. SetSphereResolutionV.SetSphereResolution(int) C++: virtual void SetSphereResolution(int _arg) Resolution of the spheres for small molecules. Default is 20. vtkSimpleBondPerceivervtkDomainsChemistryPython.vtkSimpleBondPerceivervtkSimpleBondPerceiver - Create a simple guess of a molecule's topology Superclass: vtkMoleculeAlgorithm vtkSimpleBondPerceiver performs a simple check of all interatomic distances and adds a single bond between atoms that are reasonably close. If the interatomic distance is less than the sum of the two atom's covalent radii plus a tolerance, a single bond is added. @warning This algorithm does not consider valences, hybridization, aromaticity, or anything other than atomic separations. It will not produce anything other than single bonds. V.SafeDownCast(vtkObjectBase) -> vtkSimpleBondPerceiver C++: static vtkSimpleBondPerceiver *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkSimpleBondPerceiver C++: vtkSimpleBondPerceiver *NewInstance() SetToleranceV.SetTolerance(float) C++: virtual void SetTolerance(float _arg) Set/Get the tolerance used in the comparisons. (Default: 0.45) GetToleranceV.GetTolerance() -> float C++: virtual float GetTolerance() Set/Get the tolerance used in the comparisons. (Default: 0.45) vtkVASPAnimationReadervtkDomainsChemistryPython.vtkVASPAnimationReadervtkVASPAnimationReader - Reader for VASP animation files. Superclass: vtkMoleculeAlgorithm Reads VASP animation files (e.g. NPT_Z_ANIMATE.out). V.SafeDownCast(vtkObjectBase) -> vtkVASPAnimationReader C++: static vtkVASPAnimationReader *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkVASPAnimationReader C++: vtkVASPAnimationReader *NewInstance() V.SetFileName(string) C++: virtual void SetFileName(const char *_arg) The name of the file to read. V.GetFileName() -> string C++: virtual char *GetFileName() The name of the file to read. vtkVASPTessellationReadervtkDomainsChemistryPython.vtkVASPTessellationReadervtkVASPTessellationReader - Read NPT_Z_TESSELLATE.out files. Superclass: vtkMoleculeAlgorithm Read NPT_Z_TESSELLATE.out files from VASP. V.SafeDownCast(vtkObjectBase) -> vtkVASPTessellationReader C++: static vtkVASPTessellationReader *SafeDownCast( vtkObjectBase *o) V.NewInstance() -> vtkVASPTessellationReader C++: vtkVASPTessellationReader *NewInstance() vtkXYZMolReader2vtkDomainsChemistryPython.vtkXYZMolReader2vtkXYZMolReader2 - read Molecular Data files Superclass: vtkMoleculeAlgorithm vtkXYZMolReader2 is a source object that reads Molecule files The reader will detect multiple timesteps in an XYZ molecule file. @par Thanks: Dr. Jean M. Favre who developed and contributed this class V.SafeDownCast(vtkObjectBase) -> vtkXYZMolReader2 C++: static vtkXYZMolReader2 *SafeDownCast(vtkObjectBase *o) V.NewInstance() -> vtkXYZMolReader2 C++: vtkXYZMolReader2 *NewInstance() V.SetFileName(string) C++: virtual void SetFileName(const char *_arg) Get/Set the name of the XYZ Molecule file V.GetFileName() -> string C++: virtual char *GetFileName() Get/Set the name of the XYZ Molecule file real_initvtkDomainsChemistryPythoncan't get dictionary for module vtkDomainsChemistryPythonvtkDomainsChemistryPython kk  ?),0!ax@PHKPk= ``@00``  %%&&0(*`+,/@0012567P8:P<`<`=p> @@pD`EGpHJKMPORS0T U@WX0ZZ\]P_@apbpfhpjkkllm pqqrPs@ttwwxy{ |~ ЁІ0pp Ж0@p ЧpP0 @p`@0P@@aQ PRYa@JT^hr|¶̶ֶ³̳з&0:DNXblv$.8BLV`jt~Ĵδش Ʒ(2ڷ<FPZdnxȵҵܵ",6@JT^hr| 3HD`κp׺ػ ܻѼ0޼S_p&:}`&BpY OY0{@BPS#z`tHDκ׺ػܻѼXS`9`C@HDκp׺ػPܻѼpS@<@FKWoHDκ׺ػpܻѼtS`<`FHVK Wp HDκP׺ػ ܻѼPSs< } '4HDFκ0׺ػܻѼSY` e}|  @!'!%"3#P$)%'%5&`'-(m)})p* +,,p-./).PXP/sP0kM1j192 `3{445Tp6r7!7 p8`:R ;`<=<M >%_?ph Ay q Bx  C  C 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