openff.interchange.drivers.report.EnergyReport

pydantic model openff.interchange.drivers.report.EnergyReport[source]

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

Config

  • arbitrary_types_allowed: bool = True

  • json_encoders: dict = {<class ‘openff.units.units.Quantity’>: <function custom_quantity_encoder at 0x7fdff3466f70>}

  • json_loads: function = <function json_loader at 0x7fdff3459280>

  • validate_assignment: bool = True

Fields
Validators
field energies: Dict[str, Optional[openff.interchange.types.FloatQuantity]] = {'Angle': None, 'Bond': None, 'Electrostatics': None, 'Torsion': None, 'vdW': None}
Validated by
validator validate_energies » energies[source]
update_energies(new_energies)[source]

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

compare(other: openff.interchange.drivers.report.EnergyReport, custom_tolerances=None)[source]

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.