meld.system.restraints.RestraintManager

class meld.system.restraints.RestraintManager(system)

Bases: object

A class to manage restraints for a System

__init__(system)

Initialize a RestraintManager

Parameters

system (ISystem) – the System to manage restraints for

Methods

__init__(system)	Initialize a RestraintManager
add_as_always_active(restraint)	Add a restraint as always active
add_as_always_active_list(restraint_list)	Add a list of restraints as always active
add_selectively_active_collection(rest_list, ...)	Add a selectively active collection
create_restraint(rest_type[, scaler, ramp])	Create a restraint
create_restraint_group(rest_list, num_active)	Create a restraint group
create_scaler(scaler_type, **kwargs)	Create a restraint scaler

Attributes

always_active	Always active restraints
selectively_active_collections	Selectively active collections

add_as_always_active(restraint)

Add a restraint as always active

Parameters

restraint (Union[NonSelectableRestraint, SelectableRestraint]) – the restraint to add

Return type

None

add_as_always_active_list(restraint_list)

Add a list of restraints as always active

Parameters

restraint_list (List[Union[NonSelectableRestraint, SelectableRestraint]]) – the restraints to add

Return type

None

add_selectively_active_collection(rest_list, num_active)

Add a selectively active collection

Parameters

• rest_list (List[Union[RestraintGroup, SelectableRestraint]]) – list of restraints or restraint groups to add

• num_active (int) – number of active groups in collection

Return type

None

property always_active: List[Restraint]

Always active restraints

create_restraint(rest_type, scaler=None, ramp=None, **kwargs)

Create a restraint

Parameters

• rest_type (str) – type of restraint to add

• scaler (Optional[RestraintScaler]) – scale the force with alpha

• ramp (Optional[TimeRamp]) – scale the force over time

• **kwargs – passed along to restraint creation functions

Return type

Restraint

create_restraint_group(rest_list, num_active)

Create a restraint group

Parameters

• rest_list (List[SelectableRestraint]) – restraints to include in group

• num_active (int) – number of restraints active at each timestep

Return type

RestraintGroup

Returns

the new restraint group

create_scaler(scaler_type, **kwargs)

Create a restraint scaler

Parameters

• scaler_type (str) – the type a scaler to create

• **kwargs – passed along to the scaler creattion functions

Return type

RestraintScaler

Returns

the new restraint scaler

property selectively_active_collections: List[SelectivelyActiveCollection]

Selectively active collections