openpathsampling.high_level.interface_set.InterfaceSet

class openpathsampling.high_level.interface_set.InterfaceSet(volumes, cv=None, lambdas=None, cv_max=None, direction=None)

List of volumes representing a set of interfaces, plus metadata.

Implements (immutable) list API, such that the InterfaceSet can act like a list of the interface volumes.

Parameters:

• volumes (list of Volume) – volumes representing the interfaces

• cv (CollectiveVariable) – order parameter for this interface set

• lambdas (list) – values associated with the CV at each interface

• cv_max (netcdfplus.PseudoAttribute) – function to calculate the maximum value of the CV (if not given, will be generated from cv if that is given)

__init__(volumes, cv=None, lambdas=None, cv_max=None, direction=None)

Methods

__init__(volumes[, cv, lambdas, cv_max, ...])
args()	Return a list of args of the __init__ function of a class
base()	Return the most parent class actually derived from StorableObject
count_weaks()	Return number of objects subclassed from StorableObject still in memory
descendants()	Return a list of all subclassed objects
fix_name()	Set the objects name to be immutable.
from_dict(dct)	Reconstruct an object from a dictionary representaiton
get_lambda(volume)	Lambda (value of the CV) associated with a given interface volume
get_uuid()
idx(store)	Return the index which is used for the object in the given store.
named(name)	Name an unnamed object.
objects()	Returns a dictionary of all storable objects
reverse_uuid()
ruuid(uid)
set_observer(active)	(De-)Activate observing creation of storable objects
to_dict()	Convert object into a dictionary representation

Attributes

ACTIVE_LONG
CREATION_COUNT
INSTANCE_UUID
base_cls	Return the base class
base_cls_name	Return the name of the base class
cls	Return the class name as a string
default_name	Return the default name.
is_named	True if this object has a custom name.
name	Return the current name of the object.
observe_objects
simstore