openpathsampling.engines.toy.LangevinBAOABIntegrator

class openpathsampling.engines.toy.LangevinBAOABIntegrator(dt, temperature, gamma)[source]

Langevin integrator for simple toy models

Implementation of the BAOAB integrator of Leimkuhler and Matthews [1]. In particular, see the appendix on p.54 of that reference, which is where we take our notation from.

Parameters:

dt (float) – time step
temperature (float)
gamma (float) – friction constant for the Langevin equation

beta

inverse temperature

Type:: float

c1

c1 parameter from Leimkuhler and Matthews

Type:: float

c2

c2 parameter from Leimkuhler and Matthews

Type:: float

c3

c3 parameter from Leimkuhler and Matthews

Type:: float

References

__init__(dt, temperature, gamma)[source]

Methods

`__init__`(dt, temperature, gamma)
`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_uuid`()
`idx`(store)	Return the index which is used for the object in the given store.
`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
`step`(sys)	Take an MD step.
`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
`beta`
`c1`
`c2`
`c3`
`cls`	Return the class name as a string
`dd`
`default_name`	Return the default name.
`is_named`	True if this object has a custom name.
`name`	Return the current name of the object.
`observe_objects`