118 return this->AppendAtom(atomicNumber,
vtkVector3f(x, y, z));
133 unsigned short order = 1);
135 unsigned short order = 1)
137 return this->AppendBond(atom1.
Id, atom2.
Id,
order);
151 unsigned short GetAtomAtomicNumber(
vtkIdType atomId);
155 void SetAtomAtomicNumber(
vtkIdType atomId,
156 unsigned short atomicNum);
162 void SetAtomPosition(
vtkIdType atomId,
double x,
double y,
double z);
168 void GetAtomPosition(
vtkIdType atomId,
float pos[3]);
174 unsigned short GetBondOrder(
vtkIdType bondId);
213 virtual void ShallowCopyAttributes(
vtkMolecule *m);
235 static bool GetPlaneFromBond(
const vtkAtom &atom1,
const vtkAtom &atom2,
244 virtual void CopyStructureInternal(
vtkMolecule *m,
bool deep);
247 virtual void CopyAttributesInternal(
vtkMolecule *m,
bool deep);
256 void UpdateBondList();
virtual void ShallowCopy(vtkDataObject *obj)
GLuint GLdouble GLdouble GLint GLint order
class describing a molecule
GLsizei GLsizei GLuint * obj
virtual void DeepCopy(vtkDataObject *obj)
virtual int GetDataObjectType()
vtkBond AppendBond(const vtkAtom &atom1, const vtkAtom &atom2, unsigned short order=1)
void PrintSelf(ostream &os, vtkIndent indent)
static vtkUndirectedGraph * New()
GLint GLint GLint GLint GLint GLint y
#define vtkTypeMacro(thisClass, superclass)
Provides access to and storage of chemical electronic data.
GLint GLint GLint GLint GLint x
a simple class to control print indentation
perform various plane computations
#define vtkGetObjectMacro(name, type)
convenience proxy for vtkMolecule
convenience proxy for vtkMolecule
vtkAtom AppendAtom(unsigned short atomicNumber, double x, double y, double z)
general representation of visualization data
#define VTKCOMMONDATAMODEL_EXPORT
virtual void Initialize()
represent and manipulate 3D points
vtkAbstractElectronicData * ElectronicData
dynamic, self-adjusting array of unsigned short