From d814cee3c06c2089544e37d13682d59c327cb3e6 Mon Sep 17 00:00:00 2001 From: aarongarrison Date: Wed, 18 Sep 2024 17:57:35 -0400 Subject: [PATCH] Bugfix for verbose option. --- molSimplify/Scripts/rmsd.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/molSimplify/Scripts/rmsd.py b/molSimplify/Scripts/rmsd.py index e9f691b3..fc93273b 100644 --- a/molSimplify/Scripts/rmsd.py +++ b/molSimplify/Scripts/rmsd.py @@ -715,11 +715,12 @@ def align_rmsd_rotate(mol_p, mol_q, rotation: str = "kabsch", #Iterate for the specified number of iterations for i in range(iterations): if verbose: - return_reorder = True + transformed_molq_coords, q_review = reorder_rotate(molp_atoms, molq_atoms, molp_coords, transformed_molq_coords, + rotation=rotation, reorder=reorder, translate=True, return_reorder=True) else: - return_reorder = False - transformed_molq_coords, q_review = reorder_rotate(molp_atoms, molq_atoms, molp_coords, transformed_molq_coords, - rotation=rotation, reorder=reorder, translate=True, return_reorder=return_reorder) + transformed_molq_coords = reorder_rotate(molp_atoms, molq_atoms, molp_coords, transformed_molq_coords, + rotation=rotation, reorder=reorder, translate=True, return_reorder=False) + if i == iterations-1: #for the final iteration, compute the RMSD and compare