From dc726e4b1bc584bc3e2d6d0275d8e7ad1558251d Mon Sep 17 00:00:00 2001 From: mane292 Date: Mon, 2 Feb 2026 14:29:31 -0500 Subject: [PATCH] Added defauly kwargs for key functionality --- pyef/analysis.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/pyef/analysis.py b/pyef/analysis.py index 0439726..3039b69 100644 --- a/pyef/analysis.py +++ b/pyef/analysis.py @@ -2385,7 +2385,7 @@ def getESP(self, charge_types='CM5', ESPdata_filename='ESP', multiwfn_path='None print(f"Saved ESP results to: {output_filename}") return df - def getEfield(self, charge_types, Efielddata_filename, multiwfn_path, + def getEfield(self, charge_types='Hirshfeld_I', Efielddata_filename='ef', multiwfn_path=None, multipole_bool=False, input_bond_indices=[], auto_find_bonds=False, save_atomwise_decomposition=False, visualize=None, dielectric=1, dielectric_scale=1, includePtChgs=None, ptchg_paths=None, @@ -2983,7 +2983,7 @@ def __exit__(self, *_): return df - def getCharges(self, charge_types, multiwfn_path, output_filename='charges', + def getCharges(self, charge_types='Hirshfeld_I', multiwfn_path=None, output_filename='charges', write_pdb=False, pdb_bfactor=True): """Compute partial charges for all atoms using specified charge partitioning scheme(s). @@ -4158,8 +4158,8 @@ def build_multipole_vector(self, atom_data, multipole_order): return np.array(M) - def getElectrostatic_stabilization(self, multiwfn_path, - substrate_idxs, charge_type='Hirshfeld_I', + def getElectrostatic_stabilization(self, multiwfn_path=None, + substrate_idxs=[], charge_type='Hirshfeld_I', name_dataStorage='estatic', env_idxs=None, save_atomwise_decomposition=False, visualize=None, multipole_order=2, substrate_multipole_order=None,