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object --+ | utilities.FileUtils --+ | core.Worker --+ | _ProteinOnly
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Set up ProteinOnly :Arguments: *force* ``True`` will always regenerate trajectories even if they already exist, ``False`` raises an exception, ``None`` does the sensible thing in most cases (i.e. notify and then move on). *dt* : float or list of floats only write every dt timestep (in ps); if a list of floats is supplied, write multiple trajectories, one for each dt. *compact* : bool write a compact representation *fit* Create an additional trajectory from the stripped one in which the Protein group is rms-fitted to the initial structure. See :meth:`gromacs.cbook.Transformer.fit` for details. Useful values: - "xy" : perform a rot+trans fit in the x-y plane - "all": rot+trans - ``None``: no fitting If *fit* is not supplied then the constructore-default is used (:attr:`_ProteinOnly.parameters.fit`). *keepalso* List of literal ``make_ndx`` selections that select additional groups of atoms that should also be kept in addition to the protein. For example *keepalso*=['"POPC"', 'resname DRUG'].
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Write new trajectory with water index group stripped. kwargs are passed to :meth:`gromacs.cbook.Transformer.strip_water`. Important parameters: :Keywords: *force* ``True`` will always regenerate trajectories even if they already exist, ``False`` raises an exception, ``None`` does the sensible thing in most cases (i.e. notify and then move on). *dt* : float or list of floats only write every dt timestep (in ps); if a list of floats is supplied, write multiple trajectories, one for each dt. *compact* : bool write a compact representation *fit* Create an additional trajectory from the stripped one in which the Protein group is rms-fitted to the initial structure. See :meth:`gromacs.cbook.Transformer.fit` for details. Useful values: - "xy" : perform a rot+trans fit in the x-y plane - "all": rot+trans - ``None``: no fitting If *fit* is not supplied then the constructore-default is used (:attr:`_ProteinOnly.parameters.fit`). *keepalso* List of ``make_ndx`` selections that should also be kept. .. Note:: If set, *dt* is only applied to a fit step; the no-water trajectory is always generated for all time steps of the input.
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