def get_aa_charge(code):
# get from cache first
# then look in the chemical components
# not sure what to do about novel ligands...
tmp = charge_per_aa_polymer.get(code, None)
if tmp: return tmp
l_peptide = aac.three_letter_l_given_three_letter_d.get(code, None)
cc = chemical_component_class()
if l_peptide:
cc.update(get_cif_dictionary(l_peptide))
else:
cc.update(get_cif_dictionary(code))
tmp = cc.get_total_charge()
charge_per_aa_polymer[code] = tmp
return tmp
def get_aa_polymer_non_hydrogens(code):
tmp = non_hydrogens_per_aa_polymer.get(code, None)
cc = chemical_component_class()
cc.update(get_cif_dictionary(code))
tmp = cc.get_non_hydrogens()
non_hydrogens_per_aa_polymer[code] = tmp
return tmp