openff-interchange documentation

openff.interchange.drivers.report.EnergyReport

pydantic model openff.interchange.drivers.report.EnergyReport

Bases: DefaultModel

A lightweight class containing single-point energies as computed by energy tests.

Fields

• energies (Dict[str, Optional[openff.interchange.types.FloatQuantity]])

Validators

• validate_energies » energies

field energies: Dict[str, Optional[FloatQuantity]] = {'Angle': None, 'Bond': None, 'Electrostatics': None, 'Torsion': None, 'vdW': None}

Validated by

• validate_energies

validator validate_energies  »  energies

property total_energy

Return the total energy.

update_energies(new_energies: Dict) → None

Update the energies in this report with new value(s).

compare(other: EnergyReport, custom_tolerances: Optional[Dict[str, FloatQuantity]] = None) → None

Compare this EnergyReport to another EnergyReport.

Energies are grouped into four categories (bond, angle, torsion, and nonbonded) with default tolerances for each set to 1e-3 kJ/mol.

Warning

This API is experimental and subject to change.

Parameters

• other (EnergyReport) – The other EnergyReport to compare energies against

• custom_tolerances (dict of str: FloatQuantity, optional) – Custom energy tolerances to use to use in comparisons.