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