From 654393fe55f240d2bc449c7044c7fdb9d1a9b308 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 21 Feb 2025 10:55:02 +0100
Subject: [PATCH] fix: better error messages
---
modules/mol/alg/pymod/chain_mapping.py | 10 ++++++----
1 file changed, 6 insertions(+), 4 deletions(-)
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index c5c1671ff..e9bab9736 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -441,12 +441,13 @@ class ReprResult:
elif r.GetChemType() == mol.ChemType.AMINOACIDS:
exp_atoms = exp_pep_atoms
else:
- raise RuntimeError("Something terrible happened... RUN...")
+ raise RuntimeError(f"Residue {r.qualified_name} has unexpected"
+ f" chem type {r.GetChemType()}")
for aname in exp_atoms:
a = r.FindAtom(aname)
if not a.IsValid():
- raise RuntimeError("Something terrible happened... "
- "RUN...")
+ raise RuntimeError(f"Expected atom {aname} missing from "
+ f"{r.qualified_name}")
bb_pos.append(a.GetPos())
return bb_pos
@@ -459,7 +460,8 @@ class ReprResult:
if not at.IsValid():
at = r.FindAtom("C3'")
if not at.IsValid():
- raise RuntimeError("Something terrible happened... RUN...")
+ raise RuntimeError(f"Residue {r.qualified_name} missing "
+ f"expected CA/C3' atom")
bb_pos.append(at.GetPos())
return bb_pos
--
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