aquaduct.traj.selections module¶

class Selection[source]¶

Bases: object

def __init__(self,selection,selection_string=None):

self.selection_object = selection self.selection_string = selection_string

center_of_mass()[source]¶

iterate_over_residues()[source]¶

unique_resids()[source]¶

unique_resids_number()[source]¶

atom_positions()[source]¶

center_of_mass_of_residues()[source]¶

get_convexhull_of_atom_positions()[source]¶

contains_residues(other, convex_hull=False, map_fun=None)[source]¶

containing_residues(other, *args, **kwargs)[source]¶

uniquify()[source]¶

__add__(other)[source]¶

first_resid()[source]¶

class SelectionMDA(atoms)[source]¶

Bases: MDAnalysis.core.AtomGroup.AtomGroup, aquaduct.traj.selections.Selection

iterate_over_residues()[source]¶

unique_resids(ikwid=False)[source]¶

atom_positions()[source]¶

__add__(other)[source]¶

uniquify()[source]¶

class CompactSelectionMDA(sMDA)[source]¶

Bases: object

__init__(sMDA)[source]¶

toSelectionMDA(reader)[source]¶