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object --+
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utilities.FileUtils --+
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core.Worker --+
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_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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