From 628a91e85a623fed1e2d253881f7c67c936a3b43 Mon Sep 17 00:00:00 2001
From: B13nch3n <b13nch3n_01@theb-si.de>
Date: Tue, 4 Oct 2022 14:23:10 +0200
Subject: [PATCH] Abort if model of requested rank is not found.
---
translate2modelcif.py | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/translate2modelcif.py b/translate2modelcif.py
index ef2bd8d..77f93e7 100644
--- a/translate2modelcif.py
+++ b/translate2modelcif.py
@@ -46,9 +46,10 @@ def _parse_args():
+ "'<UniProtKB AC>-<UniProtKB AC>'",
)
parser.add_argument(
- "--rank", type=str,
+ "--rank",
+ type=str,
default=None,
- help="Only process the model with this rank."
+ help="Only process the model with this rank.",
)
parser.add_argument(
"--out_dir",
@@ -946,12 +947,14 @@ def _main():
config_data = _parse_colabfold_config(cnfg)
# iterate model directory
+ found_ranked = False
for fle in sorted(os.listdir(opts.model_dir)):
# iterate PDB files
if not fle.endswith(".pdb"):
continue
if opts.rank is not None and f"rank_{opts.rank}" not in fle:
continue
+ found_ranked = True
print(f" translating {fle}...")
pdb_start = timer()
file_prfx, uid = _check_model_extra_files_present(opts.model_dir, fle)
@@ -983,6 +986,8 @@ def _main():
)
print(f" ... done with {fle} ({timer()-pdb_start:.2f}s).")
+ if opts.rank and not found_ranked:
+ _abort_msg(f"Could not find model of requested rank '{opts.rank}'")
print(f"... done with {opts.model_dir}.")
--
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