16.2 Working with Partial Charges

OEChem also provides several functions that simplify the task of working with partial charges, independent of any partial charging scheme.

The OEClearPartialCharges function may be used to result the partial charge for all atoms in an OEMolBase to zero. By default, OEAtomBases are created with zero partial charge, so this function is only really required to zero the partial charges after values have been assigned.

The actual implementation is documented below:

void myOEClearPartialCharges(OEMolBase &mol)
{
  OEIter<OEAtomBase> atom;

  for (atom=mol.GetAtoms(); atom; ++atom)
    atom->SetPartialCharge(0.0f);
}

The OEFormalPartialCharges function provides a convenient way to set the partial charge on each OEAtomBase of an OEMolBase to it's formal charge.

void myOEFormalPartialCharges(OEMolBase &mol)
{
  OEIter<OEAtomBase> atom;
  float charge;

  for (atom=mol.GetAtoms(); atom; ++atom)
  {
    charge = atom->GetFormalCharge();
    atom->SetPartialCharge(charge);
  }
}

Finally, the OEHasPartialCharges function examines an OEMolBase to see whether any of it's OEAtomBases has a non-zero partial charge.

bool myOEHasPartialCharges( const OEMolBase &mol )
{
  OEIter<OEAtomBase> atom;

  for (atom=mol.GetAtoms(); atom; ++atom)
    if (atom->GetPartialCharge() != 0.0f)
      return true;
  return false;
}

				OEChem - C++ Theory Manual Version 1.3.1

				OEChem - C++ Theory Manual Version 1.3.1