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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This documentation is still under heavy development!
If something is missing or if you need the C++ API description in doxygen style, check our old documentation for further information.