:py:mod:`IMLCV.base.rounds`
===========================

.. py:module:: IMLCV.base.rounds


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

Classes
~~~~~~~

.. autoapisummary::

   IMLCV.base.rounds.TrajectoryInformation
   IMLCV.base.rounds.RoundInformation
   IMLCV.base.rounds.Rounds




.. py:class:: TrajectoryInformation

   .. py:attribute:: ti
      :type: IMLCV.base.MdEngine.TrajectoryInfo

      

   .. py:attribute:: round
      :type: int

      

   .. py:attribute:: num
      :type: int

      

   .. py:attribute:: folder
      :type: pathlib.Path

      

   .. py:attribute:: name_bias
      :type: str | None

      

   .. py:attribute:: valid
      :type: bool
      :value: True

      

   .. py:method:: get_bias() -> IMLCV.base.bias.Bias



.. py:class:: RoundInformation

   .. py:attribute:: round
      :type: int

      

   .. py:attribute:: valid
      :type: bool

      

   .. py:attribute:: num
      :type: int

      

   .. py:attribute:: num_vals
      :type: jax.Array

      

   .. py:attribute:: tic
      :type: IMLCV.base.MdEngine.StaticTrajectoryInfo

      

   .. py:attribute:: folder
      :type: pathlib.Path

      

   .. py:attribute:: name_bias
      :type: str | None

      

   .. py:attribute:: name_md
      :type: str | None

      

   .. py:method:: get_bias() -> IMLCV.base.bias.Bias


   .. py:method:: get_engine() -> IMLCV.base.MdEngine.MDEngine



.. py:class:: Rounds(folder: str | Path = 'output', copy=True, new_folder=True)

   Bases: :py:obj:`abc.ABC`

   Helper class that provides a standard way to create an ABC using
   inheritance.

   .. py:property:: h5file_name


   .. py:property:: h5filelock_name


   .. py:property:: T


   .. py:property:: P


   .. py:property:: round


   .. py:method:: _make_file()


   .. py:method:: full_path(name: str | Path) -> str


   .. py:method:: rel_path(name: str | Path)


   .. py:method:: path(r=None, i=None) -> pathlib.Path


   .. py:method:: load(folder: str | Path, copy=False)
      :staticmethod:


   .. py:method:: write_xyz(r: int | None = None, num: int = 1, repeat=None)


   .. py:method:: recover()


   .. py:method:: add_md(i, d: IMLCV.base.MdEngine.TrajectoryInfo, attrs=None, bias: str | None = None, r=None)


   .. py:method:: add_round(stic: IMLCV.base.MdEngine.StaticTrajectoryInfo, r=None, attr=None)


   .. py:method:: add_round_from_md(md: IMLCV.base.MdEngine.MDEngine)


   .. py:method:: iter(start=None, stop=None, num=3, ignore_invalid=False) -> collections.abc.Iterable[tuple[RoundInformation, TrajectoryInformation]]


   .. py:method:: iter_ase_atoms(r: int | None = None, num: int = 3)


   .. py:method:: get_trajectory_information(r: int, i: int) -> TrajectoryInformation


   .. py:method:: round_information(r: int | None = None) -> RoundInformation


   .. py:method:: _set_attr(name, value, r=None, i=None)


   .. py:method:: _get_attr(name, r=None, i=None)


   .. py:method:: n(r=None)


   .. py:method:: invalidate_data(r=None, i=None)


   .. py:method:: is_valid(r=None, i=None)


   .. py:method:: get_collective_variable() -> IMLCV.base.CV.CollectiveVariable


   .. py:method:: get_bias(r=None, i=None) -> IMLCV.base.bias.Bias


   .. py:method:: get_engine(r=None) -> IMLCV.base.MdEngine.MDEngine


   .. py:method:: run(bias, steps)


   .. py:method:: run_par(biases: collections.abc.Iterable[IMLCV.base.bias.Bias], steps, plot=True, KEY=42, sp0: SystemParams | None = None)