From f3c20500687f836886734f7d0925daf674ea1f32 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Sun, 5 Mar 2023 17:47:23 +0100
Subject: [PATCH] compare-structures: improve error message when structure
dumping fails
---
actions/ost-compare-structures-new | 29 +++++++++++++++++++++++++++--
1 file changed, 27 insertions(+), 2 deletions(-)
diff --git a/actions/ost-compare-structures-new b/actions/ost-compare-structures-new
index dfee848f0..51160472a 100644
--- a/actions/ost-compare-structures-new
+++ b/actions/ost-compare-structures-new
@@ -519,8 +519,33 @@ def _Process(model, reference, args):
out["patch_dockq"] = scorer.patch_dockq
if args.dump_structures:
- io.SavePDB(scorer.model, model.GetName() + args.dump_suffix)
- io.SavePDB(scorer.target, reference.GetName() + args.dump_suffix)
+ try:
+ io.SavePDB(scorer.model, model.GetName() + args.dump_suffix)
+ except Exception as e:
+ if "single-letter" in str(e) and args.model_biounit is not None:
+ raise RuntimeError("Failed to dump processed model. PDB "
+ "format only supports single character "
+ "chain names. This is likely the result of "
+ "chain renaming when constructing a user "
+ "specified biounit. Dumping structures "
+ "fails in this case.")
+ else:
+ raise
+ try:
+ io.SavePDB(scorer.target, reference.GetName() + args.dump_suffix)
+ except Exception as e:
+ if "single-letter" in str(e) and args.reference_biounit is not None:
+ raise RuntimeError("Failed to dump processed reference. PDB "
+ "format only supports single character "
+ "chain names. This is likely the result of "
+ "chain renaming when constructing a user "
+ "specified biounit. Dumping structures "
+ "fails in this case.")
+ else:
+ raise
+
+
+
return out
--
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