openpathsampling.engines.toy.OuterWalls

class openpathsampling.engines.toy.OuterWalls(sigma, x0)[source]

Creates an x**6 barrier around the system.

\(V(x) = \sum_i sigma_i * (x_i - x0_i)^6\)

Parameters
  • sigma (list of float) – linear scaling of the potential wall

  • x0 (list of float) – center of the potential

__init__(sigma, x0)[source]

Methods

V(sys)

Potential energy

__init__(sigma, x0)

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

dVdx(sys)

Derivative of potential energy (-force)

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.

kinetic_energy(sys)

Default kinetic energy implementation.

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