diff --git a/mddatasetbuilder/datasetbuilder.py b/mddatasetbuilder/datasetbuilder.py index 101da46..254becf 100644 --- a/mddatasetbuilder/datasetbuilder.py +++ b/mddatasetbuilder/datasetbuilder.py @@ -203,8 +203,7 @@ def _writestepmatrix(self, item): # atom ID starts from 1 distances = step_atoms.get_distances( atoma-1, range(len(step_atoms)), mic=True) - cutoffatomid = np.where(distances < self.cutoff) - cutoffatoms = step_atoms[cutoffatomid] + cutoffatoms = step_atoms[distances < self.cutoff] symbols = cutoffatoms.get_chemical_symbols() results.append( (np.array([step, atoma]),