class matlantis_features.features.md.ase_simulation.ASETrajWriter(file_name: str, write_mode: str, props: List[str], save_init_frame: bool = False)#

Bases: MDExtensionBase

ASE’s trajectory writer extension.

Methods

__init__(file_name, write_mode, props[, …])

Create ASE’s trajectory writer extension.

__call__(system, integrator)

Write the current trajectory frame.

close()

Close the underlying trajectory stream.
__init__(file_name: str, write_mode: str, props: List[str], save_init_frame: bool = False) → None#

Create ASE’s trajectory writer extension.

Parameters

  • file_name (str) – Path name of the trajectory file.

  • write_mode (str) – Mode string (“w” or “a”, for write and append, respectively).

  • props (list[str]) – List of property names to be written in the traj file.

  • save_init_frame (bool, optional) – If True, the initial structure of the simulation is
    also stored in the trajectory file. Defaults to False.

__call__(system: MDSystemBase, integrator: MDIntegratorBase) → None#

Write the current trajectory frame.

Parameters
close() → None#

Close the underlying trajectory stream.