openpathsampling.engines.toy.ToySnapshot
- class openpathsampling.engines.toy.ToySnapshot(velocities=None, coordinates=None, engine=None)[source]
Simulation snapshot. Only references to coordinates and velocities
- velocities
atomic velocities
- Type:
numpy.ndarray, shape=(atoms, 3), dtype=numpy.float32
- coordinates
atomic coordinates
- Type:
numpy.ndarray, shape=(atoms, 3), dtype=numpy.float32
- engine
reference to the engine used to generate the snapshot
- Type:
openpathsampling.DynamicsEngine
- __init__(velocities=None, coordinates=None, engine=None)
Methods
__init__
([velocities, coordinates, engine])args
()Return a list of args of the __init__ function of a class
base
()Return the most parent class actually derived from StorableObject
copy
()Returns a shallow copy of the instance itself.
copy_to
(target)copy_with_replacement
(**kwargs)count_weaks
()Return number of objects subclassed from StorableObject still in memory
create_empty
()create_reversed
()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.
init_copy
(self[, velocities, coordinates, ...])init_empty
()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
descriptor
instantaneous_temperature
masses
n_degrees_of_freedom
observe_objects
reversed
Get the reversed copy.
topology
xyz