Method Initialize

Common/DataModel/vtkMolecule.cxx:42–79

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//------------------------------------------------------------------------------
void vtkMolecule::Initialize()
{
  // Reset underlying data structure
  this->Superclass::Initialize();

  // Setup vertex data
  vtkDataSetAttributes* vertData = this->GetVertexData();
  vertData->AllocateArrays(1); // atomic nums

  // Atomic numbers
  this->SetAtomicNumberArrayName("Atomic Numbers");
  vtkNew<vtkUnsignedShortArray> atomicNums;
  atomicNums->SetNumberOfComponents(1);
  atomicNums->SetName(this->GetAtomicNumberArrayName());
  vertData->SetScalars(atomicNums);

  // Nuclear coordinates
  vtkPoints* points = vtkPoints::New();
  this->SetPoints(points);
  points->Delete();

  // Setup edge data
  vtkDataSetAttributes* edgeData = this->GetEdgeData();
  edgeData->AllocateArrays(1); // Bond orders

  this->SetBondOrdersArrayName("Bond Orders");
  vtkNew<vtkUnsignedShortArray> bondOrders;
  bondOrders->SetNumberOfComponents(1);
  bondOrders->SetName(this->GetBondOrdersArrayName());
  edgeData->SetScalars(bondOrders);

  this->UpdateBondList();

  // Electronic data
  this->SetElectronicData(nullptr);

  this->Modified();
}

//------------------------------------------------------------------------------
vtkMolecule::~vtkMolecule()