openpathsampling.MCStep

class openpathsampling.MCStep(simulation=None, mccycle=- 1, previous=None, active=None, change=None)[source]

A monte-carlo step in the main PathSimulation loop

It references all objects created and used in a MC step. The used mover, and simulator as well as the initial and final sampleset, the step number and the generated movechange.

simulation

the running pathsimulation responsible for generating the step

Type

PathSimulation

mccycle

the step number counting from the root sampleset

Type

int

previous

the initial (pre) sampleset

Type

SampleSet

active

the final (post) sampleset

Type

SampleSet

change

the movechange describing the transition from pre to post

Type

MoveChange

__init__(simulation=None, mccycle=- 1, previous=None, active=None, change=None)[source]

Methods

__init__([simulation, mccycle, previous, ...])

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

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.

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

observe_objects