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Observers
================================================================================
.. currentmodule:: ost.mol.mm
Observers can be registered to a :class:`Simulation` and get called at a
defined interval.
Trajectory observers
--------------------------------------------------------------------------------
.. class:: TrajObserver(rhythm)
Stores and updates the md trajectory produced by a :class:`Simulation`
in memory
:param rhythm: Frequency, at which the observer gets
notified by the simulation
:type rhythm: :class:`int`
.. method:: GetTraj()
Get current Trajectory
:returns: :class:`ost.mol.CoordGroupHandle`
.. method:: Rhythm()
:returns: :class:`int` calling rythm
.. class:: TrajWriter(rythm, pdb_filename, dcd_filename)
Writes the MD trajectory produced by a :class:`Simulation` directly to
disk in dcd format
:param rythm: Frequency, at which the observer gets
notified by the simulation
:param pdb_filename: Name of produced pdb file
:param dcd_filename: Name of produced dcd file
:type rythm: :class:`int`
:type pdb_filename: :class:`str`
:type dcd_filename: :class:`str`
.. method:: Rhythm()
:returns: :class:`int` calling rhythm
.. method:: Finalize()
Obligatory function to be called after the last simulation step to
write missing information into the dcd header
|
