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 memoryParameters: 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 formatParameters: - 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
- rythm (