From 3605cd6c1a91fb73cbc9e0536052801be39eaa05 Mon Sep 17 00:00:00 2001 From: Agnel Joseph Date: Wed, 6 Dec 2023 11:24:31 +0000 Subject: [PATCH] pass rama_z and rota_z as separate dictionaries --- iris_validation/metrics/__init__.py | 4 ++-- iris_validation/metrics/chain.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/iris_validation/metrics/__init__.py b/iris_validation/metrics/__init__.py index a95516f..6be127a 100644 --- a/iris_validation/metrics/__init__.py +++ b/iris_validation/metrics/__init__.py @@ -262,8 +262,8 @@ def metrics_model_series_from_files( if metric == "molprobity": molprobity_data = json_data["molprobity"] run_molprobity = False - if metric == "tortoize": - rama_z_data = json_data["tortoize"] + if metric == "rama_z": + rama_z_data = json_data["rama_z"] calculate_rama_z = False if metric == "map_fit": reflections_data = json_data["map_fit"] diff --git a/iris_validation/metrics/chain.py b/iris_validation/metrics/chain.py index 997ab4c..b07b62e 100644 --- a/iris_validation/metrics/chain.py +++ b/iris_validation/metrics/chain.py @@ -47,12 +47,12 @@ def __init__( residue_rama_z_score = None elif check_resnum: try: - residue_rama_z_score = rama_z_data[res_id]["rama_z"] + residue_rama_z_score = rama_z_data[res_id] except KeyError: residue_rama_z_score = None else: try: - residue_rama_z_score = rama_z_data[seq_num]["rama_z"] + residue_rama_z_score = rama_z_data[seq_num] except KeyError: residue_rama_z_score = None # ext b-factor