utils

Module containing broad functionality utilized throughout the package.

QMzyme.utils.check_filename(filename, format)

QMzyme.utils.make_selection(selection, model: QMzymeModel, name=None, **kwargs)

QMzyme.utils.make_selection(selection: str, model: QMzymeModel, name, **kwargs)

QMzyme.utils.make_selection(selection: AtomGroup, model: QMzymeModel, name, **kwargs)

QMzyme.utils.make_selection(selection: QMzymeRegion, model: QMzymeModel, name, **kwargs)

QMzyme.utils.make_selection(selection: ABCMeta, model: QMzymeModel, name, **kwargs)

Method to enable variable input compatibility: will return an MDA AtomGroup if input was an MDA selection command str, or return the input if it was either an MDA AtomGroup or QMzymeRegion.

QMzyme.utils.MDA_str_selection(selection: str, model: QMzymeModel, name, **kwargs)

QMzyme.utils.MDA_AtomGroup_selection(selection: QMzymeRegion, model: QMzymeModel, name, **kwargs)

QMzyme.utils.scheme_selection(selection: ABCMeta, model: QMzymeModel, name, **kwargs)

QMzyme.utils.rmsd(xyz1, xyz2, align=False)

QMzyme.utils.compute_translation_and_rotation(mobile, target)

QMzyme.utils.kabsch_transform(mobile, translation, rotation)