openpathsampling.high_level.move_strategy.SelectedPairsRepExStrategy

class openpathsampling.high_level.move_strategy.SelectedPairsRepExStrategy(ensembles=None, group='repex', replace=False)[source]

Add replica exchange swap for specific pairs of ensembles.

Note that unlike many signature-level strategies, this defaults to replace=False, under the assumption that you’re probably using it to add extra replica exchanges.

Parameters
  • ensembles (list of pairs of ensembles, or list of two ensembles) – ensemble pairs for replica exchange

  • group (str) – name of the group, default ‘repex’

  • replace (bool) – whether to replica existing signature, default False

__init__(ensembles=None, group='repex', replace=False)[source]

Methods

__init__([ensembles, group, replace])

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_ensembles(scheme, ensembles)

Regularizes ensemble input to list of list.

get_parameters(scheme[, list_parameters, ...])

Gather initialization parameters for each mover to be created.

get_per_mover_ensembles(scheme)

Get ensembles for each mover to be created.

get_uuid()

idx(store)

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

initialization_error()

make_movers(scheme)

Makes the movers associated with this strategy.

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

set_replace(replace)

Sets values for replace_signatures and replace_movers.

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.

level

The level of this strategy.

name

Return the current name of the object.

observe_objects