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