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`