Settings

class gufe.settings.models.Settings(*args: Any, **kwargs: Any)

Container for all settings needed by a protocol

This represents the minimal surface that all settings objects will have.

Protocols can subclass this to extend this to cater for their additional settings.

Methods

get_defaults

Attributes

forcefield_settings
thermo_settings

class Config

Noindex:

arbitrary_types_allowed = False

extra = 'forbid'

smart_union = True

forcefield_settings: BaseForceFieldSettings

frozen_copy()

A copy of this Settings object which cannot be modified

This is intended to be used by Protocols to make their stored Settings read-only

classmethod get_defaults()

property is_frozen

If this Settings object is frozen and cannot be modified

thermo_settings: ThermoSettings

unfrozen_copy()

A copy of this Settings object, which can be modified

Settings objects become frozen when within a Protocol. If you really need to reverse this, this method is how.