From 355d619ea74b36b9e3b74feb6847b0e08a5fc6b7 Mon Sep 17 00:00:00 2001 From: manishsaini6421 Date: Tue, 29 Mar 2022 03:41:07 +0530 Subject: [PATCH] updated atoms.coordinates() with atoms.positions #3467 --- package/MDAnalysis/analysis/encore/covariance.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/MDAnalysis/analysis/encore/covariance.py b/package/MDAnalysis/analysis/encore/covariance.py index 352d934f9d5..0887749c010 100644 --- a/package/MDAnalysis/analysis/encore/covariance.py +++ b/package/MDAnalysis/analysis/encore/covariance.py @@ -215,7 +215,7 @@ def covariance_matrix(ensemble, # Select the same atoms in reference structure reference_atom_selection = reference.select_atoms( ensemble.get_atom_selection_string()) - reference_coordinates = reference_atom_selection.atoms.coordinates() + reference_coordinates = reference_atom_selection.atoms.positions # Flatten reference coordinates reference_coordinates = reference_coordinates.flatten()