72 #include "vtkCommonDataModelModule.h" 121 return this->AppendAtom(atomicNumber,
vtkVector3f(x, y, z));
141 unsigned short order = 1);
143 unsigned short order = 1)
145 return this->AppendBond(atom1.
Id, atom2.
Id,
order);
162 unsigned short GetAtomAtomicNumber(
vtkIdType atomId);
167 void SetAtomAtomicNumber(
vtkIdType atomId,
168 unsigned short atomicNum);
175 void SetAtomPosition(
vtkIdType atomId,
double x,
double y,
double z);
183 void GetAtomPosition(
vtkIdType atomId,
float pos[3]);
191 unsigned short GetBondOrder(
vtkIdType bondId);
259 virtual void ShallowCopyAttributes(
vtkMolecule *m);
297 static bool GetPlaneFromBond(
const vtkAtom &atom1,
const vtkAtom &atom2,
354 virtual
void CopyStructureInternal(
vtkMolecule *m,
bool deep);
359 virtual
void CopyAttributesInternal(
vtkMolecule *m,
bool deep);
368 bool BondListIsDirty;
369 void SetBondListDirty() {this->BondListIsDirty =
true;}
370 void UpdateBondList();
383 void operator=(
const vtkMolecule&) VTK_DELETE_FUNCTION;
virtual bool CheckedDeepCopy(vtkGraph *g)
Performs the same operation as DeepCopy(), but instead of reporting an error for an incompatible grap...
class describing a molecule
vtkBond AppendBond(const vtkAtom &atom1, const vtkAtom &atom2, unsigned short order=1)
Add a bond between the specified atoms, optionally setting the bond order (default: 1)...
dynamic, self-adjusting array of vtkIdType
static vtkUndirectedGraph * New()
Provides access to and storage of chemical electronic data.
Base class for graph data types.
a simple class to control print indentation
perform various plane computations
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this graph.
void ShallowCopy(vtkDataObject *obj) override
Shallow copies the data object into this graph.
vtkVector3d LatticeOrigin
vtkSetMacro(IgnoreDriverBugs, bool)
When set known driver bugs are ignored during driver feature detection.
convenience proxy for vtkMolecule
virtual bool CheckedShallowCopy(vtkGraph *g)
Performs the same operation as ShallowCopy(), but instead of reporting an error for an incompatible g...
void Initialize() override
Initialize to an empty graph.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkAtom AppendAtom()
Add new atom with atomic number 0 (dummy atom) at origin.
convenience proxy for vtkMolecule
represent and manipulate 3x3 transformation matrices
vtkAtom AppendAtom(unsigned short atomicNumber, double x, double y, double z)
Convenience methods to append a new atom with the specified atomic number and position.
vtkSmartPointer< vtkMatrix3x3 > Lattice
general representation of visualization data
represent and manipulate 3D points
vtkAbstractElectronicData * ElectronicData
dynamic, self-adjusting array of unsigned short