mdadash.backend.analyses.hydrogen_bonds

Number of Hydrogen bonds

Classes

HydrogenBonds()

Number of Hydrogen bonds

class mdadash.backend.analyses.hydrogen_bonds.HydrogenBonds

Bases: WidgetBase

Number of Hydrogen bonds

This widget uses MDAnalysis.analysis.hydrogenbonds.hbond_analysis.HydrogenBondAnalysis to calculate the number of Hydrogen bonds based on donor, hydrogens and acceptor selections. If donors selection is empty, the Universe topology must contain bonding information. If hydrogens selection or acceptors selection is empty, they are guessed and the Universe must contain charge information for this to work.

It is highly recommended that a universe topology with bond information is used, as this is the only way that guarantees the correct identification of donor-hydrogen pairs.

The number of Hydrogen bonds over time in this widget is calculated based on the MDAnalysis Calculating hydrogen bonds example.

apply_parallel_results(values)

apply parallel results handler

description = 'Number of Hydrogen bonds'

get_parallel_job()

get parallel job handler

name = 'Hydrogen bonds'

on_input_change(attribute, _old_value, new_value)

on_input_change handler

on_post_connect()

on_post_connect handler

on_post_create()

on_post_create handler

run_batch()

batch run handler

run_every_frame()

every-frame run handler