From 63f9e4085a56073ebf23c87330367b7d9ec1ced8 Mon Sep 17 00:00:00 2001
From: Berk Onat <b.onat@warwick.ac.uk>
Date: Mon, 22 Jan 2018 12:34:08 +0000
Subject: [PATCH] Corrected the routine for the trajectory package selector.
---
common/python/nomadcore/md_data_access/MDDataAccess.py | 10 +++++++---
1 file changed, 7 insertions(+), 3 deletions(-)
diff --git a/common/python/nomadcore/md_data_access/MDDataAccess.py b/common/python/nomadcore/md_data_access/MDDataAccess.py
index f131347..6b2254d 100644
--- a/common/python/nomadcore/md_data_access/MDDataAccess.py
+++ b/common/python/nomadcore/md_data_access/MDDataAccess.py
@@ -1710,11 +1710,13 @@ class MDDataAccess(object):
self.trajplugin = molfile_traj
self.natoms = numatoms
else:
+ molfile_traj = None
if numatoms is not None:
if numatoms > 0:
molfile_traj = pym.OpenMolfile(chkfile, file_format=filetrajformat, natoms=numatoms, 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)
@@ -2786,10 +2788,12 @@ class MDDataAccess(object):
return n_atoms
def set_nsteps(self):
+ if "pymolfile" in self.trajcode:
+ return len(self.trajhandler.nsteps)
if "mdtraj" in self.trajcode:
return len(self.trajhandler.trajectory)
if "mdanalysis" in self.trajcode:
- return len(self.trajhandler.trajectory)
+ return len(self.trajhandler.n_steps)
if "ase" in self.trajcode:
return len(self.trajhandler.trajectory)
--
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