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Added defauly kwargs for key functionality #116

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Merged
mane292 merged 1 commit into from
Feb 2, 2026
Merged

Added defauly kwargs for key functionality #116

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8 changes: 4 additions & 4 deletions pyef/analysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand Down Expand Up @@ -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).

Expand Down Expand Up @@ -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,
Expand Down
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