From 54a7a987609a12a5cd6e4c6fa8fb21432dabbabf Mon Sep 17 00:00:00 2001
From: Berk Onat <b.onat@warwick.ac.uk>
Date: Fri, 8 Dec 2017 14:43:11 +0000
Subject: [PATCH] Fixed trajectory checks in each attempt of heroistic read.
---
.../nomadcore/md_data_access/MDDataAccess.py | 16 ++++++++++------
1 file changed, 10 insertions(+), 6 deletions(-)
diff --git a/common/python/nomadcore/md_data_access/MDDataAccess.py b/common/python/nomadcore/md_data_access/MDDataAccess.py
index 36c76b8..905aab1 100644
--- a/common/python/nomadcore/md_data_access/MDDataAccess.py
+++ b/common/python/nomadcore/md_data_access/MDDataAccess.py
@@ -1206,6 +1206,7 @@ class MDDataAccess(object):
file_format = self.trajformat
usedefault=True
+ molfile_traj=None
# Use the given order to check topology
if self.interfaceorder:
for interface in self.interfaceorder:
@@ -1220,8 +1221,9 @@ class MDDataAccess(object):
elif self.natoms is not None:
if self.natoms > 0:
molfile_traj = pym.OpenMolfile(self.trajfile, file_format=filetrajformat, natoms=self.natoms, silent=False)
- if molfile_traj.trajectory is not None:
- trajhandler_check = molfile_traj
+ if molfile_traj is not None:
+ if molfile_traj.trajectory is not None:
+ trajhandler_check = molfile_traj
if trajhandler_check:
trajhandler = None
trajhandler = self.pymolfile_iread(trajhandler_check)
@@ -1420,8 +1422,9 @@ class MDDataAccess(object):
elif self.natoms is not None:
if self.natoms > 0:
molfile_traj = pym.OpenMolfile(self.trajfile, file_format=filetrajformat, natoms=self.natoms, silent=False)
- if molfile_traj.trajectory is not None:
- trajhandler_check = molfile_traj
+ if molfile_traj is not None:
+ if molfile_traj.trajectory is not None:
+ trajhandler_check = molfile_traj
if trajhandler_check:
trajhandler = None
trajhandler = self.pymolfile_iread(trajhandler_check)
@@ -1441,8 +1444,9 @@ class MDDataAccess(object):
if self.natoms is not None:
if self.natoms > 0:
molfile_traj = pym.OpenMolfile(self.trajfile, file_format=filetrajformat, natoms=self.natoms, silent=False)
- if molfile_traj.trajectory is not None:
- trajhandler_check = molfile_traj
+ if molfile_traj is not None:
+ if molfile_traj.trajectory is not None:
+ trajhandler_check = molfile_traj
if trajhandler_check:
trajhandler = None
trajhandler = self.pymolfile_iread(trajhandler_check)
--
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