MetricCoordinate(atomsel, refmol=None, trajalnsel=None, refalnsel=None, centersel='protein', pbc=True)¶
Creates a MetricCoordinate object that calculates the atom coordinates from a set of trajectories.
Molecule object) – The reference Molecule to which we will align.
trajalnsel (str, optional) – Atom selection string for the trajectories from which to align to the reference structure. If it’s None and a refmol is passed it will default to ‘protein and name CA’.
refalnsel (str, optional) – Atom selection string for refmol from which to align to the reference structure. If None, it defaults to the same as trajalnsel.
pbc (bool) – Enable or disable coordinate wrapping based on periodic boundary conditions.
Returns the description of each projected dimension.
Molecule object) – A Molecule object which will be used to calculate the descriptions of the projected dimensions.
map – A DataFrame containing the descriptions of each dimension