The “main function” in OPS is contained in a
Since the primary goal of OpenPathSampling is to perform Monte Carlo
sampling of path space, the
PathSampling variant of
PathSimulator has been thoroughly developed for that case.
However, many approaches are very similar to the Monte Carlo path sampling,
but not exactly the same. If you’re interested in implementing such a
method, then you should create a new subclass of
We have already implemented several such subclasses, and if this is your
goal, we recommend you look at those as examples. In particular,
FullBootstrapping will give you an idea of how to implement these.
In general, you need to initialize your custom
Storage and any other initialization options you need.
PathSimulator.__init__() takes the
Storage as a parameter.
The actual “main function” is called
Typically, this takes a number of steps
n_steps as an argument.
By inheriting from
PathSimulator (and calling its
method) you automatically get a couple useful attributes: