gromacs.analysis.plugins.mindistances.

Class _MinDistances

object --+ | utilities.FileUtils --+ | core.Worker --+ | distances._Distances --+ | _MinDistances

Instance Methods

[hide private]

_register_hook(self, **kwargs)
Run when registering; requires simulation.

source code

run(self, **kwargs)
Run ``g_mindist `` to compute distances between multiple groups.

source code

Inherited from distances._Distances: __init__, analyze, plot

Inherited from core.Worker: figdir, plugindir, savefig, store_xvg, topdir

Inherited from utilities.FileUtils: __repr__, check_file_exists, filename, infix_filename

Inherited from utilities.FileUtils (private): _init_filename

Inherited from object: __delattr__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __setattr__, __str__

Class Variables

[hide private]

names = ["distance", "contacts"]
list of results (not used at the moment, see _register_hook())

default_plot_columns = Ellipsis

Inherited from distances._Distances: xlabels, ylabels

Inherited from utilities.FileUtils: default_extension

Properties

[hide private]

Inherited from object: __class__

_register_hook(self, **kwargs)

source code

Run when registering; requires simulation.

Defines output files (note that we overwrite the parameters.filenames and figname that super might have set).

Overrides: core.Worker._register_hook

run(self, **kwargs)

source code

Run ``g_mindist `` to compute distances between multiple groups.

Additional arguments can be provided (e.g. -b or -e) but an error will result if one tries to set parameters that are already being set by the method itself such as -s or -d; one must to provide the appropriate values to the class constructor.

If the primary output file already exists then no data are generated and the method returns immediately unless one sets force = True.

Overrides: core.Worker.run