def one_resonance_dominant_bond_orders(rgr):
""" resonance-dominant bond orders, by bond
"""
rgr = without_fractional_bonds(rgr)
bnd_keys = list(bond_keys(rgr))
bnd_ords_by_res = [
dict_.values_by_key(bond_orders(dom_rgr), bnd_keys)
for dom_rgr in dominant_resonances(rgr)
]
first_bnd_ords = [bnd_ords_by_res[0]]
bnd_ords_lst = list(map(frozenset, zip(*first_bnd_ords)))
bnd_dom_res_ords_dct = dict(zip(bnd_keys, bnd_ords_lst))
return bnd_dom_res_ords_dct
def resonance_avg_bond_orders(rgr):
""" resonance-dominant bond orders, by bond
"""
rgr = without_fractional_bonds(rgr)
bnd_keys = list(bond_keys(rgr))
bnd_ords_by_res = [
dict_.values_by_key(bond_orders(dom_rgr), bnd_keys)
for dom_rgr in dominant_resonances(rgr)
]
nres = len(bnd_ords_by_res)
bnd_ords_lst = zip(*bnd_ords_by_res)
avg_bnd_ord_lst = [sum(bnd_ords) / nres for bnd_ords in bnd_ords_lst]
avg_bnd_ord_dct = dict(zip(bnd_keys, avg_bnd_ord_lst))
return avg_bnd_ord_dct
def nonresonant_radical_atom_keys(rgr):
""" keys for radical atoms that are not in resonance
"""
rgr = without_fractional_bonds(rgr)
atm_keys = list(atom_keys(rgr))
atm_rad_vlcs_by_res = [
dict_.values_by_key(atom_unsaturated_valences(dom_rgr), atm_keys)
for dom_rgr in dominant_resonances(rgr)
]
atm_rad_vlcs = [min(rad_vlcs) for rad_vlcs in zip(*atm_rad_vlcs_by_res)]
atm_rad_keys = frozenset(
atm_key for atm_key, atm_rad_vlc in zip(atm_keys, atm_rad_vlcs)
if atm_rad_vlc)
return atm_rad_keys
def sing_res_dom_radical_atom_keys(rgr):
""" resonance-dominant radical atom keys,for one resonance
"""
rgr = without_fractional_bonds(rgr)
atm_keys = list(atom_keys(rgr))
atm_rad_vlcs_by_res = [
dict_.values_by_key(atom_unsaturated_valences(dom_rgr), atm_keys)
for dom_rgr in dominant_resonances(rgr)
]
first_atm_rad_val = [atm_rad_vlcs_by_res[0]]
atm_rad_vlcs = [max(rad_vlcs) for rad_vlcs in zip(*first_atm_rad_val)]
atm_rad_keys = frozenset(
atm_key for atm_key, atm_rad_vlc in zip(atm_keys, atm_rad_vlcs)
if atm_rad_vlc)
return atm_rad_keys
def resonance_dominant_radical_atom_keys(rgr):
""" resonance-dominant radical atom keys
(keys of resonance-dominant radical sites)
"""
rgr = without_fractional_bonds(rgr)
atm_keys = list(atom_keys(rgr))
atm_rad_vlcs_by_res = [
dict_.values_by_key(atom_unsaturated_valences(dom_rgr), atm_keys)
for dom_rgr in dominant_resonances(rgr)
]
atm_rad_vlcs = [max(rad_vlcs) for rad_vlcs in zip(*atm_rad_vlcs_by_res)]
atm_rad_keys = frozenset(
atm_key for atm_key, atm_rad_vlc in zip(atm_keys, atm_rad_vlcs)
if atm_rad_vlc)
return atm_rad_keys
