Why do we need a trajectory object?

You might wonder why a Trajectory object is necessary. You could just build a function that will take these parameters and run a simulation. At the end it will return the trajectory object. The same object we created just now.

The main reason is to familiarize you with the general concept of asyncronous execution and so-called Promises. The trajectory object we built is similar to a Promise so what is that exactly?

A Promise is a value (or an object) that represents the result of a function at some point in the future. In our case it represents a trajectory at some point in the future. Normal promises have specific functions do deal with the unknown result, for us this is a little different but the general concept stands. We create an object that represents the specifications of a Trajectory and so, regardless of the existence, we can use the trajectory as if it would exists:

Get the length

print trajectory.length

and since the length is fixed, we know how many frames there are and can access them

print trajectory[20]

ask for a way to extend the trajectory

print trajectory.extend(100)
<adaptivemd.engine.engine.TrajectoryExtensionTask object at 0x110e6e210>

ask for a way to run the trajectory

print trajectory.run()
<adaptivemd.engine.engine.TrajectoryGenerationTask object at 0x110dd46d0>

We can ask to extend it, we can save it. We can reference specific frames in it before running a simulation. You could even build a whole set of related simulations this way without running a single frame. You might understand that this is pretty powerful especially in the context of running asynchronous simulations.

Last, we did not answer why we have two separate steps: Create the trajectory first and then a task from it. The main reason is educational: > It needs to be clear that a ``Trajectory`` *can exist* before running some engine or creating a task for it. The ``Trajectory`` *is not* a result of a simulation action.