stko.OpenBabelEnergy

class stko.OpenBabelEnergy(forcefield)[source]

Bases: object

Uses OpenBabel to calculate forcefield energies.

Warning

This will not work for Python >= 3.13! See https://github.com/JelfsMaterialsGroup/stko/issues/208

Parameters:: forcefield (str) – Forcefield to use. Options include uff, gaff, ghemical, mmff94.
Raises:: WrapperNotInstalledError – if openbabel not installed.

See also

OpenBabel: https://github.com/openbabel/openbabel

Examples

import stk
import stko

# Create a molecule whose energy we want to know.
mol1 = stk.BuildingBlock('CCCNCCCN')

# Create the energy calculator.
energy_calc = stko.OpenBabelEnergy('uff')

# Calculate the energy.
results = energy_calc.get_results(mol1)
energy = results.get_energy()
unit_string = results.get_unit_string()

Methods

`calculate`
`get_energy`	Calculate the energy of mol.
`get_results`	Calculate the energy of mol.

calculate(mol)[source]

Parameters:: mol (Molecule)
Return type:: Iterable[float]

get_energy(mol)[source]

Calculate the energy of mol.

Parameters:: mol (Molecule) – The stk.Molecule whose energy is to be calculated.
Returns:: The energy.
Return type:: float

get_results(mol)[source]

Calculate the energy of mol.

Parameters:: mol (Molecule) – The stk.Molecule whose energy is to be calculated.
Returns:: The energy and units of the energy.
Return type:: EnergyResults