:py:mod:`IMLCV.implementations.energy`
======================================

.. py:module:: IMLCV.implementations.energy


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

Classes
~~~~~~~

.. autoapisummary::

   IMLCV.implementations.energy.YaffEnergy
   IMLCV.implementations.energy.AseEnergy
   IMLCV.implementations.energy.Cp2kEnergy




.. py:class:: YaffEnergy(f: collections.abc.Callable[[], yaff.ForceField])

   Bases: :py:obj:`IMLCV.base.bias.Energy`

   base class for biased Energy of MD simulation.

   .. py:property:: cell


   .. py:property:: coordinates


   .. py:method:: _compute_coor(gpos=False, vir=False) -> IMLCV.base.bias.EnergyResult


   .. py:method:: __getstate__()


   .. py:method:: __setstate__(state)



.. py:class:: AseEnergy(atoms: ase.Atoms, calculator: ase.calculators.calculator.Calculator | None = None)

   Bases: :py:obj:`IMLCV.base.bias.Energy`

   Conversion to ASE energy

   .. py:property:: cell


   .. py:property:: coordinates


   .. py:method:: _compute_coor(gpos=False, vir=False) -> IMLCV.base.bias.EnergyResult

      use unit conventions of ASE


   .. py:method:: _calculator() -> ase.calculators.calculator.Calculator
      :abstractmethod:


   .. py:method:: _handle_exception()


   .. py:method:: __getstate__()


   .. py:method:: __setstate__(state)



.. py:class:: Cp2kEnergy(atoms: ase.Atoms, input_file, input_kwargs: dict, cp2k_path: Path | None = None, **kwargs)

   Bases: :py:obj:`AseEnergy`

   Conversion to ASE energy

   .. py:attribute:: default_parameters

      

   .. py:method:: _calculator()


   .. py:method:: _handle_exception()


   .. py:method:: __getstate__()


   .. py:method:: __setstate__(state)