Hello guys,
method
MDAnalysis.analysis.encore.covariance.covariance_matrix(ensemble, select='name CA', estimator=<function shrinkage_covariance_estimator>, weights='mass', reference=None)
raise an error
passing <class 'MDAnalysis.core.universe.Universe'> class as reference.
Must have changed lines 216,218:
"
reference_atom_selection = reference.select_atoms(
ensemble.get_atom_selection_string())
reference_coordinates = reference_atom_selection.atoms.coordinates()
"
to:
"
reference_atom_selection = reference.select_atoms(
select)
reference_coordinates = reference_atom_selection.atoms.positions
"
Am I passing wrong argument or is it an issue of method method?