From d4b711adb1eca793e5af839ceb7e8f6c67119da5 Mon Sep 17 00:00:00 2001
From: James Graham <J.A.Graham@soton.ac.uk>
Date: Fri, 1 Sep 2017 14:10:22 +0100
Subject: [PATCH] Add proper error message if resname is not in database
---
pdb2lmp.py | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/pdb2lmp.py b/pdb2lmp.py
index 76a748c..fe47c7f 100755
--- a/pdb2lmp.py
+++ b/pdb2lmp.py
@@ -96,7 +96,10 @@ class PDB2LMP:
atnum = 0
for i, mol in enumerate(self.coords.molecules):
- dbmol = self.moldb.molecules[mol.name]
+ try:
+ dbmol = self.moldb.molecules[mol.name]
+ except KeyError as e:
+ raise KeyError("Residue name {0} does not exist in residue database.".format(e)) from None
try:
nextmol_name = self.coords.molecules[i+1].name
except IndexError:
--
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