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