mdsuite.file_io.file_read module

MDSuite: A Zincwarecode package.

License

This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html

SPDX-License-Identifier: EPL-2.0

Copyright Contributors to the Zincwarecode Project.

Contact Information

email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/

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Summary

class mdsuite.file_io.file_read.FileProcessor

Bases: ABC

Class to handle reading from trajectory files. Output is supposed to be used by the experiment class for building and populating trajectory database.

abstract get_configurations_generator() → Iterator[TrajectoryChunkData]

Yield configurations as chunks. Batch size must be determined by the FileProcessor. See mdsuite.database.simulation_database.TrajectoryChunkData for the format in which to provide the trajectory chunk.

Return type:

generator that yields TrajectoryChunkData

property metadata

mdsuite.file_io.file_read.assert_species_list_consistent(sp_list_0, sp_list_1)