mdsuite.transformations.unwrap_coordinates 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/

Citation¶

If you use this module please cite us with:

Summary¶

class mdsuite.transformations.unwrap_coordinates.CoordinateUnwrapper[source]¶

Bases: SingleSpeciesTrafo

Unwrap coordinates by checking if particles moved from one side of the box to the other within one time step.

transform_batch(batch: Dict[str, Tensor], carryover: Optional[Any] = None) → Tuple[Tensor, dict][source]¶: Implement parent class abstract method.