- class matlantis_features.features.md.ase_simulation.ASETrajWriter(file_name: str, write_mode: str, props: List[str], save_init_frame: bool = False)#
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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 #
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Create ASE’s trajectory writer extension.
- Parameters
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file_name (str) – Path name of the trajectory file.
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write_mode (str) – Mode string (“w” or “a”, for write and append, respectively).
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props (list[str]) – List of property names to be written in the traj file.
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save_init_frame (bool, optional) – If True, the initial structure of the simulation is
also stored in the trajectory file. Defaults to False.
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- __call__(system: MDSystemBase, integrator: MDIntegratorBase) None #
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Write the current trajectory frame.
- Parameters
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system (MDSystemBase) – Target system of the MD simulation.
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integrator (MDIntegratorBase) – Integrator used for the MD simulation.
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- close() None #
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Close the underlying trajectory stream.
Resource Library
matlantis_features.features.md.ase_simulation.ASETrajWriter