diff --git a/normalizer/normalizer-system-type/classify_structure.py b/normalizer/normalizer-system-type/classify_structure.py index 6832ae95b1e78c5710e14a629e38c9cb5fc572b8..a65587b1d145ddb8484fc2bdb80b2ed758857ad3 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