polymerist.mdtools.openmmtools.forces

For describing, labelling, and extracting information from OpenMM Forces

Attributes

`int_value`
`LongRangeNonbondedMethod`

`describe_force`(→ dict[str, Any])	Provides a dictionary which summarizes the parameters of a Force
`describe_forces`(→ Union[str, dict[str, dict[str, Any]]])	Provides a dictionary (keyed by force names) which summarizes the parameters of each Force in an OpenMM system
`force_added_by_polymerist`(→ bool)	Determines if a Force was added by this library
`force_groups_are_unique`(→ bool)	Check whether the Forces in an OpenMM system share their force group ID with any other forces
`uniquify_force_groups`(→ None)
`impose_unique_force_groups`(→ None)	Impose unique labels on Forces in an OpenMM System
`forces_by_force_group`(→ dict[int, Union[openmm.Force, ...)	Compile the Forces in an OpenMM system according to their assigned force group labels

polymerist.mdtools.openmmtools.forces.describe_force(force: openmm.Force) → dict[str, Any][source]: Provides a dictionary which summarizes the parameters of a Force

polymerist.mdtools.openmmtools.forces.describe_forces(ommsys: openmm.System, as_str: bool = False) → str | dict[str, dict[str, Any]][source]: Provides a dictionary (keyed by force names) which summarizes the parameters of each Force in an OpenMM system

polymerist.mdtools.openmmtools.forces.force_added_by_polymerist(force: openmm.Force) → bool[source]: Determines if a Force was added by this library

polymerist.mdtools.openmmtools.forces.force_groups_are_unique(system: openmm.System) → bool[source]: Check whether the Forces in an OpenMM system share their force group ID with any other forces

polymerist.mdtools.openmmtools.forces.uniquify_force_groups(system: openmm.System, except_for: Container[int] = None) → None[source]

polymerist.mdtools.openmmtools.forces.impose_unique_force_groups(ommsys: openmm.System, except_for: Container[int] = None) → None[source]: Impose unique labels on Forces in an OpenMM System

polymerist.mdtools.openmmtools.forces.forces_by_force_group(system: openmm.System, denest: bool = False) → dict[int, openmm.Force | list[openmm.Force]][source]: Compile the Forces in an OpenMM system according to their assigned force group labels