From e15abb8b09b09fd0b183cd4a281eb4af051c3b50 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Wed, 16 May 2018 17:38:58 +0200
Subject: [PATCH] Make at least the enertest pass
---
parser/parser-charmm/CHARMMParser.py | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/parser/parser-charmm/CHARMMParser.py b/parser/parser-charmm/CHARMMParser.py
index 17c6eee..304a759 100644
--- a/parser/parser-charmm/CHARMMParser.py
+++ b/parser/parser-charmm/CHARMMParser.py
@@ -250,7 +250,8 @@ class CHARMMParser(SmartParser.ParserBase):
self.metaStorage.updateBackend(backend.superBackend,
startsection=['section_frame_sequence'],
autoopenclose=False)
- backend.addValue("frame_sequence_to_sampling_ref", self.secSamplingGIndex)
+ if self.secSamplingGIndex is not None:
+ backend.addValue("frame_sequence_to_sampling_ref", self.secSamplingGIndex)
backend.addArrayValues("frame_sequence_local_frames_ref", np.asarray(self.singleConfCalcs))
backend.closeSection("section_frame_sequence", frameSequenceGIndex)
--
GitLab