71 #ifndef __vtkMolecule_h
72 #define __vtkMolecule_h
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);
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
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
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