def validate_electrons(self):
from elbow.quantum import electrons
atom_valences = electrons.electron_distribution(
# XXX How do we get this working on models with alternate locations?
self.model.get_hierarchy(), # needs to be altloc free
self.model.get_restraints_manager().geometry,
verbose=False,
)
atom_valences.validate(ignore_water=True, raise_if_error=False)
self.charged_atoms = atom_valences.get_charged_atoms()
def electrons(model, log=None):
from elbow.quantum import electrons
atom_valences = electrons.electron_distribution(
model.get_hierarchy(), # needs to be altloc free
model.get_restraints_manager().geometry,
log=log,
verbose=False,
)
atom_valences.validate(ignore_water=True, raise_if_error=False)
charged_atoms = atom_valences.get_charged_atoms()
return atom_valences.get_total_charge()