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object --+
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utilities.FileUtils --+
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core.Worker --+
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_HelixBundle
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Set up HelixBundle analysis.
:Keywords:
*helixtable*
reST table with columns "name", "top", "bottom",
"kink"; see :mod:`gromacs.analysis.plugins.helixbundle`
for details
*offset*
add the *offset* to the residue numbers in *helixtable* [0]
*helixndx*
provide a index file with the appropriate groups
instead of the table; also requires *na*
*na*
number of helices
*with_kinks*
take kinks into account [True]
*name*
plugin name [HelixBundle]
*simulation*
The :class:`gromacs.analysis.Simulation` instance that
owns the plugin [None]
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Build g_bundle index file from a record array.
:Keywords:
*force*
- ``None`` does nothing if the index file already exists
- ``False`` raises exception if it exists
- ``True`` always rebuild index file
Format of the index table:
- must contain columns name, top, bottom, kink
- a row corresponds to one helis
- name contains the name of the helix e.g. 'TM5'
- a entry is a *string* of residues which is split on white space;
entries in the same column must have the same number of residues
(limitation of g_bundle)
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Analyze trajectory and write HelixBundle files.
:Arguments:
- *force*: ``True`` does analysis and overwrites existing files
- *gmxargs*: additional keyword arguments for :func:`gromacs.g_bundle`
.. Note:: The plugin default is *z* = ``True``, i.e. the tilt is computed
relative to the box z-axis.
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Collect output xvg files as :class:`gromacs.formats.XVG` objects. :Returns: a dictionary of the results and also sets ``self.results``.
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