From d15200ab47457d35c1a31d2ad7201f9b8a38a0cf Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Mon, 16 Sep 2024 12:06:45 +0200 Subject: [PATCH] scaled with / instead of * --- src/lobsterpy/featurize/core.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/lobsterpy/featurize/core.py b/src/lobsterpy/featurize/core.py index 2f9ad1ba..d228e65b 100644 --- a/src/lobsterpy/featurize/core.py +++ b/src/lobsterpy/featurize/core.py @@ -391,11 +391,11 @@ def get_unique_bonds_df( for atom_pair in pair_icohps: if rm_weighted_icohps: - df.loc[ids, f"{atom_pair}_rm_icohp_mean"] = np.mean(pair_icohps[atom_pair]) * rm_pairs[atom_pair] - df.loc[ids, f"{atom_pair}_rm_icohp_min"] = np.min(pair_icohps[atom_pair]) * rm_pairs[atom_pair] - df.loc[ids, f"{atom_pair}_rm_icohp_max"] = np.max(pair_icohps[atom_pair]) * rm_pairs[atom_pair] - df.loc[ids, f"{atom_pair}_rm_icohp_std"] = np.std(pair_icohps[atom_pair]) * rm_pairs[atom_pair] - df.loc[ids, f"{atom_pair}_rm_icohp_sum"] = np.sum(pair_icohps[atom_pair]) * rm_pairs[atom_pair] + df.loc[ids, f"{atom_pair}_rm_icohp_mean"] = np.mean(pair_icohps[atom_pair]) / rm_pairs[atom_pair] + df.loc[ids, f"{atom_pair}_rm_icohp_min"] = np.min(pair_icohps[atom_pair]) / rm_pairs[atom_pair] + df.loc[ids, f"{atom_pair}_rm_icohp_max"] = np.max(pair_icohps[atom_pair]) / rm_pairs[atom_pair] + df.loc[ids, f"{atom_pair}_rm_icohp_std"] = np.std(pair_icohps[atom_pair]) / rm_pairs[atom_pair] + df.loc[ids, f"{atom_pair}_rm_icohp_sum"] = np.sum(pair_icohps[atom_pair]) / rm_pairs[atom_pair] else: df.loc[ids, f"{atom_pair}_icohp_mean"] = np.mean(pair_icohps[atom_pair]) df.loc[ids, f"{atom_pair}_icohp_min"] = np.min(pair_icohps[atom_pair])