mdsuite.transformations.velocity_from_positions module¶

Velocity from positions Trafo module.

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 MDSuite Project.

Summary¶

Calculate the velocity of particles from their positions

class mdsuite.transformations.velocity_from_positions.VelocityFromPositions[source]¶

Bases: SingleSpeciesTrafo

Calculate the velocity based on the particle positions via simple forward derivative, i.e. v(t) = (x(t+dt)-x(t))/dt. The last velocity of the trajectory cannot be computed and is copied from the second to last.

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