stko.UFFEnergy

class stko.UFFEnergy(ignore_inter_interactions=True)[source]

Bases: object

Uses the UFF force field to calculate energies.

Examples

import stk
import stko


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

# Create the energy calculator.
uff = stko.UFFEnergy()

# Calculate the energy.
results = uff.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.

Parameters:: ignore_inter_interactions (bool)

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