From 3619149f4ada475c08cc168e312a651fdd408591 Mon Sep 17 00:00:00 2001
From: Rafal Gumienny <r.gumienny@unibas.ch>
Date: Thu, 19 Apr 2018 11:34:36 +0200
Subject: [PATCH] fix: SCHWED-3121 Do not exit when PDBs cannot be saved
---
actions/ost-compare-structures | 16 +++++++++++-----
1 file changed, 11 insertions(+), 5 deletions(-)
diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures
index fc3b814bf..e91457d68 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -466,7 +466,7 @@ def _ReadStructureFile(path):
_RevertChainNames(entity)
entities.append(entity)
elif len(cif_info.biounits) > 1:
- for i, biounit in enumerate(cif_info.biounits):
+ for i, biounit in enumerate(cif_info.biounits, 1):
entity = biounit.PDBize(tmp_entity, min_polymer_size=0)
if not entity.IsValid():
raise IOError(
@@ -730,15 +730,21 @@ def _Main():
reference_name + opts.dump_suffix)
ost.LogInfo("Saving cleaned up reference to %s" %
ref_output_path)
- SavePDB(qs_scorer.qs_ent_1.ent,
- ref_output_path)
+ try:
+ SavePDB(qs_scorer.qs_ent_1.ent,
+ ref_output_path)
+ except Exception as ex:
+ ost.LogError("Cannot save reference: %s" % str(ex))
mdl_output_path = os.path.join(
os.path.dirname(opts.model),
model_name + opts.dump_suffix)
ost.LogInfo("Saving cleaned up reference to %s" %
mdl_output_path)
- SavePDB(qs_scorer.qs_ent_2.ent,
- mdl_output_path)
+ try:
+ SavePDB(qs_scorer.qs_ent_2.ent,
+ mdl_output_path)
+ except Exception as ex:
+ ost.LogError("Cannot save model: %s" % str(ex))
result["result"][model_name] = model_results
if opts.output is not None:
--
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