diff --git a/eryx/pdb.py b/eryx/pdb.py index 73de8be..a630cb8 100644 --- a/eryx/pdb.py +++ b/eryx/pdb.py @@ -147,7 +147,7 @@ def _extract_cell(self): Extract unit cell information. """ self.cell = np.array(self.structure.cell.parameters) - self.A_inv = np.array(self.structure.cell.fractionalization_matrix) + self.A_inv = np.array(self.structure.cell.frac.mat) self.space_group = self.structure.spacegroup_hm self.unit_cell_axes = get_unit_cell_axes(self.cell)