From de3f7066db9c78d3d76a1e69f06c6020334a7c11 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Sun, 28 Jan 2018 00:46:00 +0100
Subject: [PATCH] fix atom/molecules without cell
---
normalizer/normalizer-system-type/classify_structure.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/normalizer/normalizer-system-type/classify_structure.py b/normalizer/normalizer-system-type/classify_structure.py
index 6832ae9..a65587b 100644
--- a/normalizer/normalizer-system-type/classify_structure.py
+++ b/normalizer/normalizer-system-type/classify_structure.py
@@ -91,7 +91,6 @@ class ClassifyStructure(object):
# Transform data into numpy arrays, don't reshape to work with old code using flat arrays
atom_labels = np.array(atom_labels["flatData"]).reshape(atom_labels["shape"])
atom_pos = np.array(atom_pos["flatData"]).reshape(atom_pos["shape"])
- cell = np.array(cell["flatData"]).reshape(cell["shape"])
# No further analysis will be done if there is no cell or all periodic_dimensions are False.
# The classification will be set to 'Atom' or 'Molecule' depending on the number of atoms.
@@ -101,6 +100,7 @@ class ClassifyStructure(object):
else:
self.classification = 'Molecule / Cluster'
else:
+ cell = np.array(cell["flatData"]).reshape(cell["shape"])
# convert to Angstrom and numpy array
atom_pos = self.m_to_ang * atom_pos
cell = self.m_to_ang * cell
--
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