You are reading the documentation for version 2.0 of OpenStructure. You may also want to read the documentation for: 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.7.1 1.8 1.9 1.10 1.11 devel

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

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