moleculekit.projections.metricgyration module#

class moleculekit.projections.metricgyration.MetricGyration(atomsel, refmol=None, trajalnsel=None, refalnsel=None, centersel='protein', pbc=True)#

Bases: Projection

Creates a MetricGyration object that calculates the radius of gyration (ROG) of a molecule.

Parameters:: atomsel (str) – Atom selection string for the atoms whose ROG we want to calculate. See more here
Returns:: metr
Return type:: MetricGyration object

getMapping(mol)#

Returns the description of each projected dimension.

Parameters:: mol (Molecule object) – A Molecule object which will be used to calculate the descriptions of the projected dimensions.
Returns:: map – A DataFrame containing the descriptions of each dimension
Return type:: DataFrame object

project(mol)#

Project molecule.

Parameters:: mol (Molecule) – A Molecule object to project.
Returns:: data – An array containing the projected data.
Return type:: np.ndarray