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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

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

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