From 7c3f6e67b4c54c1985b26265795732091432d1d5 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Fri, 20 May 2016 14:59:19 +0200
Subject: [PATCH] SCHWED-924: added check for ATTN entries in antechamber
output.
---
modules/mol/mm/pymod/antechamber.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/modules/mol/mm/pymod/antechamber.py b/modules/mol/mm/pymod/antechamber.py
index 4776b2a96..6fc48ce3f 100644
--- a/modules/mol/mm/pymod/antechamber.py
+++ b/modules/mol/mm/pymod/antechamber.py
@@ -228,6 +228,10 @@ def _ParseAmberForceField(filename):
ff_dict[keyword] = []
line = in_file.next()
while len(line.strip()) > 0:
+ # check for warnings
+ if 'ATTN' in line:
+ ost.LogWarning('The following line in ' + filename + ' (' + keyword +\
+ ' section) needs revision:\n' + line.strip())
# fixed column format -> extract entries dep. on current keyword
if keyword == 'MASS':
atype = line[0:2].strip()
--
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