IMLCV.implementations.MdEngine
==============================

.. py:module:: IMLCV.implementations.MdEngine


Classes
-------

.. autoapisummary::

   IMLCV.implementations.MdEngine.AseEngine
   IMLCV.implementations.MdEngine.NewYaffEngine


Module Contents
---------------

.. py:class:: AseEngine

   Bases: :py:obj:`IMLCV.base.MdEngine.MDEngine`


   MD engine with ASE as backend.


   .. py:attribute:: _verlet_initialized
      :type:  bool
      :value: False



   .. py:attribute:: _verlet
      :type:  ase.md.md.MolecularDynamics | None
      :value: None



   .. py:attribute:: langevin
      :type:  bool
      :value: False



   .. py:method:: create(bias: IMLCV.base.bias.Bias, energy: IMLCV.base.bias.Energy, static_trajectory_info: IMLCV.base.MdEngine.StaticMdInfo, sp: IMLCV.base.CV.SystemParams | None = None, trajectory_info: IMLCV.base.MdEngine.TrajectoryInfo | None = None, trajectory_file=None, langevin=True, **kwargs) -> AseEngine
      :staticmethod:



   .. py:method:: update_sp(atoms: ase.Atoms)

      Update the system parameters with the current atoms object.



   .. py:method:: _setup_verlet()


   .. py:method:: _run(steps)


.. py:class:: NewYaffEngine

   Bases: :py:obj:`IMLCV.base.MdEngine.MDEngine`


   MD engine with YAFF as backend.

   :param ff:
   :type ff: yaff.pes.ForceField


   .. py:attribute:: _verlet_initialized
      :type:  bool
      :value: False



   .. py:attribute:: _verlet
      :type:  IMLCV.new_yaff.verlet.VerletIntegrator | None
      :value: None



   .. py:attribute:: _yaff_ener
      :type:  Any | None
      :value: None



   .. py:method:: create(bias: IMLCV.base.bias.Bias, energy: IMLCV.base.bias.Energy, static_trajectory_info: IMLCV.base.MdEngine.StaticMdInfo, sp: IMLCV.base.CV.SystemParams | None = None, trajectory_info: IMLCV.base.MdEngine.TrajectoryInfo | None = None, trajectory_file=None, **kwargs) -> NewYaffEngine
      :staticmethod:



   .. py:method:: _setup_verlet()


   .. py:method:: load(file, **kwargs) -> IMLCV.base.MdEngine.MDEngine
      :staticmethod:



   .. py:method:: _run(steps)