ThermoSettings

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

Settings for thermodynamic parameters.

Note

No checking is done to ensure a valid thermodynamic ensemble is possible.

Attributes

ph
pressure
redox_potential
temperature

class Config

Noindex:

arbitrary_types_allowed = False

extra = 'forbid'

smart_union = True

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

property is_frozen

If this Settings object is frozen and cannot be modified

ph: PositiveFloat | None = FieldInfo(description='Simulation pH', extra={})

pressure: openff.models.types.FloatQuantity.standard_atmosphere = FieldInfo(description='Simulation pressure, default units standard atmosphere (atm)', extra={})

redox_potential: float | None = FieldInfo(description='Simulation redox potential', extra={})

temperature: openff.models.types.FloatQuantity.kelvin = FieldInfo(description='Simulation temperature, default units kelvin', extra={})

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.