mdsuite/transformations/scale_coordinates.py
"""
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
-------
"""
import typing
import tensorflow as tf
from mdsuite.database.mdsuite_properties import mdsuite_properties
from mdsuite.transformations.transformations import SingleSpeciesTrafo
class ScaleCoordinates(SingleSpeciesTrafo):
"""Scale coordinates by multiplying them with the box size."""
def __init__(self):
super(ScaleCoordinates, self).__init__(
input_properties=[
mdsuite_properties.scaled_positions,
mdsuite_properties.box_length,
],
output_property=mdsuite_properties.positions,
scale_function={"linear": {"scale_factor": 2}},
)
def transform_batch(
self, batch: typing.Dict[str, tf.Tensor], carryover: typing.Any = None
) -> tf.Tensor:
"""Implement parent class abstract method."""
pos = batch[mdsuite_properties.scaled_positions.name]
box_l = batch[mdsuite_properties.box_length.name]
return pos * box_l