Observers

Observers can be registered to a Simulation and get called at a defined interval.

Trajectory observers

class TrajObserver(rhythm)

Stores and updates the md trajectory produced by a Simulation in memory

Parameters:

rhythm (int) – Frequency, at which the observer gets notified by the simulation

GetTraj()

Get current Trajectory

Returns:

ost.mol.CoordGroupHandle

Rhythm()

Returns:

int calling rythm

class TrajWriter(rythm, pdb_filename, dcd_filename)

Writes the MD trajectory produced by a Simulation directly to disk in dcd format

Parameters:

• rythm (int) – Frequency, at which the observer gets notified by the simulation

• pdb_filename (str) – Name of produced pdb file

• dcd_filename (str) – Name of produced dcd file

Rhythm()

Returns:

int calling rhythm

Finalize()

Obligatory function to be called after the last simulation step to write missing information into the dcd header