openpathsampling.high_level.interface_set.InterfaceSet

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

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)[source]

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(volumes[, cv, lambdas, cv_max, …])

Initialize self.

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