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75 #include "vtkCommonDataModelModule.h"
124 return this->AppendAtom(atomicNumber,
vtkVector3f(x, y, z));
144 unsigned short order = 1);
146 unsigned short order = 1)
148 return this->AppendBond(atom1.
Id, atom2.
Id,
order);
165 unsigned short GetAtomAtomicNumber(
vtkIdType atomId);
170 void SetAtomAtomicNumber(
vtkIdType atomId,
171 unsigned short atomicNum);
178 void SetAtomPosition(
vtkIdType atomId,
double x,
double y,
double z);
186 void GetAtomPosition(
vtkIdType atomId,
float pos[3]);
194 unsigned short GetBondOrder(
vtkIdType bondId);
262 virtual void ShallowCopyAttributes(
vtkMolecule *m);
300 static bool GetPlaneFromBond(
const vtkAtom &atom1,
const vtkAtom &atom2,
357 virtual
void CopyStructureInternal(
vtkMolecule *m,
bool deep);
362 virtual
void CopyAttributesInternal(
vtkMolecule *m,
bool deep);
371 bool BondListIsDirty;
372 void SetBondListDirty() {this->BondListIsDirty =
true;}
373 void UpdateBondList();
386 void operator=(
const vtkMolecule&) VTK_DELETE_FUNCTION;
represent and manipulate 3D points
perform various plane computations
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.
dynamic, self-adjusting array of unsigned short
void Initialize() override
Initialize to an empty graph.
void DeepCopy(vtkDataObject *obj) override
Deep copies the data object into this graph.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
convenience proxy for vtkMolecule
represent and manipulate 3x3 transformation matrices
convenience proxy for vtkMolecule
vtkBond AppendBond(const vtkAtom &atom1, const vtkAtom &atom2, unsigned short order=1)
virtual bool CheckedDeepCopy(vtkGraph *g)
Performs the same operation as DeepCopy(), but instead of reporting an error for an incompatible grap...
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.
a simple class to control print indentation
vtkVector3d LatticeOrigin
class describing a molecule
vtkSetMacro(IgnoreDriverBugs, bool)
Updates the extensions string.
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()