openpathsampling.Sample

class openpathsampling.Sample(replica=None, trajectory=None, ensemble=None, bias=1.0, parent=None, mover=None)[source]

A Sample represents a given “draw” from its ensemble, and is the return object from a PathMover. It and contains all information about the move, initial trajectories, new trajectories (both as references).

Since each Sample is a single representative of a single ensemble, each Sample consists of one replica ID, one trajectory, and one ensemble. This means that movers which generate more than one “draw” (often from different ensembles, e.g. replica exchange) will generate more than one Sample object.

replica

The replica ID to which this Sample applies. The replica ID can also be negative.

Type

int

trajectory

The trajectory (path) for this sample

Type

openpathsampling.Trajectory

ensemble

The Ensemble this sample is drawn from

Type

openpathsampling.Ensemble

__init__(replica=None, trajectory=None, ensemble=None, bias=1.0, parent=None, mover=None)[source]

Methods

__init__([replica, trajectory, ensemble, …])

args()

Return a list of args of the __init__ function of a class

as_proxies()

base()

Return the most parent class actually derived from StorableObject

copy_reset()

Copy of Sample with initialization move details.

count_weaks()

Return number of objects subclassed from StorableObject still in memory

descendants()

Return a list of all subclassed objects

from_dict(dct)

Reconstruct an object from a dictionary representaiton

get_uuid()

idx(store)

Return the index which is used for the object in the given store.

initial_sample(replica, trajectory, ensemble)

Initial sample from scratch.

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

acceptance

base_cls

Return the base class

base_cls_name

Return the name of the base class

cls

Return the class name as a string

heritage

mover

Descriptor class to handle proxy objects in attributes

observe_objects

parent

Descriptor class to handle proxy objects in attributes

valid

Returns true if a sample is in its ensemble