mdsuite.transformations.velocity_from_positions module¶

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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.