mdsuite.transformations.unwrap_via_indices 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_via_indices.UnwrapViaIndices[source]¶

Bases: SingleSpeciesTrafo

Unwrap corrdinates via the box images (pos + box_length * box_image_idx).

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