23.4.2 OEWritePDBFile

void MyWritePDBMolecule(oemolostream &ofs, OEMolBase &mol)
{
  unsigned int flags;

  if (OEHasResidues(mol))
  {
    OEPDBOrderAtoms(mol);
  }
  else OEPerceiveResidues(mol);

  if (mol.GetDimension() < 3)
  {
    // If no co-ordinates, write out bonds and bond orders.
    flags = OEPDBOFlag::ORDERS | OEPDBOFlag::BONDS;
  }
  else
    flags = OEPDBOFlag::DEFAULT;

  OEWritePDBFile(ofs, mol, flags);
}

				OEChem - C++ Theory Manual Version 1.3.1

				OEChem - C++ Theory Manual Version 1.3.1