 |
VTK
9.0.1
|
Go to the documentation of this file.
72 #include "vtkCommonDataModelModule.h"
115 vtkAtom AppendAtom(
unsigned short atomicNumber,
double x,
double y,
double z);
118 return this->AppendAtom(atomicNumber, pos[0], pos[1], pos[2]);
123 return this->AppendAtom(atomicNumber, pos[0], pos[1], pos[2]);
146 return this->AppendBond(atom1.
Id, atom2.
Id,
order);
163 unsigned short GetAtomAtomicNumber(
vtkIdType atomId);
168 void SetAtomAtomicNumber(
vtkIdType atomId,
unsigned short atomicNum);
175 void SetAtomPosition(
vtkIdType atomId,
double x,
double y,
double z);
178 this->SetAtomPosition(atomId, pos[0], pos[1], pos[2]);
187 void GetAtomPosition(
vtkIdType atomId,
float pos[3]);
188 void GetAtomPosition(
vtkIdType atomId,
double pos[3]);
196 unsigned short GetBondOrder(
vtkIdType bondId);
265 virtual void ShallowCopyAttributes(
vtkMolecule* m);
302 static bool GetPlaneFromBond(
357 void AllocateAtomGhostArray();
367 void AllocateBondGhostArray();
381 return this->
Initialize(atomPositions,
nullptr, atomData);
416 vtkSetStringMacro(AtomicNumberArrayName);
417 vtkGetStringMacro(AtomicNumberArrayName);
424 vtkSetStringMacro(BondOrdersArrayName);
425 vtkGetStringMacro(BondOrdersArrayName);
444 virtual void CopyStructureInternal(
vtkMolecule* m,
bool deep);
449 virtual void CopyAttributesInternal(
vtkMolecule* m,
bool deep);
460 void UpdateBondList();
represent and manipulate 3D points
perform various plane computations
vtkAtom AppendAtom(unsigned short atomicNumber, const vtkVector3f &pos)
virtual vtkDataSetAttributes * GetEdgeData()
dynamic, self-adjusting array of unsigned short
void Initialize() override
Initialize to an empty graph.
represent and manipulate attribute data in a dataset
vtkAtom AppendAtom(unsigned short atomicNumber, double pos[3])
dynamic, self-adjusting array of unsigned char
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this graph.
char * BondOrdersArrayName
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
abstract superclass for arrays of numeric data
convenience proxy for vtkMolecule
represent and manipulate 3x3 transformation matrices
vtkIdType GetBondId(vtkIdType a, vtkIdType b)
Return the edge id from the underlying graph.
virtual vtkDataSetAttributes * GetVertexData()
Get the vertex or edge data.
bool BondListIsDirty
The graph superclass does not provide fast random access to the edge (bond) data.
vtkUnsignedCharArray * AtomGhostArray
convenience proxy for vtkMolecule
vtkBond AppendBond(const vtkAtom &atom1, const vtkAtom &atom2, unsigned short order=1)
vtkDataSetAttributes * GetBondData()
Return the EdgeData of the underlying graph.
vtkDataSetAttributes * GetAtomData()
Return the VertexData of the underlying graph.
virtual bool CheckedDeepCopy(vtkGraph *g)
Performs the same operation as DeepCopy(), but instead of reporting an error for an incompatible grap...
int Initialize(vtkPoints *atomPositions, vtkDataSetAttributes *atomData)
Overloads Initialize method.
virtual bool CheckedShallowCopy(vtkGraph *g)
Performs the same operation as ShallowCopy(), but instead of reporting an error for an incompatible g...
Provides access to and storage of chemical electronic data.
static vtkUndirectedGraph * GetData(vtkInformation *info)
Retrieve a graph from an information vector.
vtkIdType GetEdgeId(vtkIdType a, vtkIdType b)
Returns the Id of the edge between vertex a and vertex b.
a simple class to control print indentation
vtkVector3d LatticeOrigin
void SetAtomPosition(vtkIdType atomId, double pos[3])
class describing a molecule
vtkUnsignedCharArray * BondGhostArray
int GetDataObjectType() override
Return what type of dataset this is.
char * AtomicNumberArrayName
void ShallowCopy(vtkDataObject *obj) override
Shallow copies the data object into this graph.
vtkSmartPointer< vtkMatrix3x3 > Lattice
dynamic, self-adjusting array of vtkIdType
vtkAtom AppendAtom()
Add new atom with atomic number 0 (dummy atom) at origin.
Base class for graph data types.
general representation of visualization data
vtkAbstractElectronicData * ElectronicData
static vtkUndirectedGraph * New()
unsigned long GetActualMemorySize() override
Return the actual size of the data in kibibytes (1024 bytes).