Function MoleculeExampleCode2

Domains/Chemistry/Testing/Cxx/TestMolecule.cxx:60–113

Example code from the molecule documentation. If this breaks, update the docs in vtkMolecule.h

// Example code from the molecule documentation. If this breaks,
// update the docs in vtkMolecule.h
bool MoleculeExampleCode2()
{
  vtkNew<vtkMolecule> mol;

  vtkAtom h1 = mol->AppendAtom();
  h1.SetAtomicNumber(1);
  h1.SetPosition(0.0, 0.0, -0.5);

  vtkAtom h2 = mol->AppendAtom();
  h2.SetAtomicNumber(1);
  vtkVector3f displacement(0.0, 0.0, 1.0);
  h2.SetPosition(h1.GetPosition() + displacement);

  vtkBond b = mol->AppendBond(h1, h2, 1);

  int errors(0);

  if (fabs(b.GetLength() - 1.0) > 1e-8)
  {
    std::cout << "Error bond length incorrect. Expected 1.0, but got " << b.GetLength()
              << std::endl;
    ++errors;
  }

  if (!h1.GetPosition().Compare(vtkVector3f(0.0, 0.0, -0.5), 1e-8))
  {
    std::cout << "Error atom position incorrect. Expected 0.0, 0.0, -0.5 but got "
              << h1.GetPosition() << std::endl;
    ++errors;
  }

  if (!h2.GetPosition().Compare(vtkVector3f(0.0, 0.0, 0.5), 1e-8))
  {
    std::cout << "Error atom position incorrect. Expected 0.0, 0.0, 0.5 but got "
              << h2.GetPosition() << std::endl;
    ++errors;
  }

  if (h1.GetAtomicNumber() != 1)
  {
    std::cout << "Error atomic number incorrect. Expected 1 but got " << h1.GetAtomicNumber()
              << std::endl;
    ++errors;
  }

  if (h2.GetAtomicNumber() != 1)
  {
    std::cout << "Error atomic number incorrect. Expected 1 but got " << h2.GetAtomicNumber()
              << std::endl;
    ++errors;
  }

  return errors == 0;
}

int TestMolecule(int, char*[])
{