openpathsampling.engines.openmm.MDSnapshot

class openpathsampling.engines.openmm.MDSnapshot(velocities=None, coordinates=None, box_vectors=None, engine=None)[source]

A fast MD snapshot, which does not proxy the coordinates/velocities.

velocities

atomic velocities

coordinates

atomic coordinates

engine

reference to the engine used to generate the snapshot

__init__(velocities=None, coordinates=None, box_vectors=None, engine=None)

Methods

`__init__`([velocities, coordinates, ...])
`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`
`observe_objects`
`reversed`	Get the reversed copy.
`topology`
`xyz`