From 01195fa19c4466fe77013061facd3f8702b0405d Mon Sep 17 00:00:00 2001
From: B13nch3n <b13nch3n_01@theb-si.de>
Date: Mon, 17 Oct 2022 17:26:04 +0200
Subject: [PATCH] Only merge PAE fiels on validation
---
validation/validate-mmcif-file.py | 19 +++++++++++++------
1 file changed, 13 insertions(+), 6 deletions(-)
diff --git a/validation/validate-mmcif-file.py b/validation/validate-mmcif-file.py
index 94ddd44..c82178c 100755
--- a/validation/validate-mmcif-file.py
+++ b/validation/validate-mmcif-file.py
@@ -263,15 +263,22 @@ def _get_associated_files(model_cif_file, assoc_dir):
if dat_cat is None:
continue
idxs = _get_indeces(
- dat_cat, ["archive_file_id", "file_format", "file_path"]
+ dat_cat,
+ ["archive_file_id", "file_content", "file_format", "file_path"],
)
for row in dat_cat:
if row[idxs["file_format"]] == "cif":
- arc_id = row[idxs["archive_file_id"]]
- arc_file = archives[arc_id][0]
- cif_file = row[idxs["file_path"]]
- data = _unzip_arc_cif(arc_file, cif_file, assoc_dir)
- assoc_files.append((data, archives[arc_id][1]))
+ if row[idxs["file_content"]] == "local pairwise QA scores":
+ arc_id = row[idxs["archive_file_id"]]
+ arc_file = archives[arc_id][0]
+ cif_file = row[idxs["file_path"]]
+ data = _unzip_arc_cif(arc_file, cif_file, assoc_dir)
+ assoc_files.append((data, archives[arc_id][1]))
+ elif row[idxs["file_content"]] not in ["other"]:
+ raise RuntimeError(
+ "Unknown associated CIF file content "
+ + f"found: {row[idxs['file_content']]}"
+ )
return assoc_files, mdl_cif, entry_id_map
--
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