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"""Functions that are important for the genetic algorithm.
Shorthand for setting and getting
- the raw_score
- the neighbor_list
- the parametrization
of an atoms object.
"""
def set_raw_score(atoms, raw_score):
"""Set the raw_score of an atoms object in the
atoms.info['key_value_pairs'] dictionary.
Parameters
----------
atoms : Atoms object
The atoms object that corresponds to this raw_score
raw_score : float or int
Independent calculation of how fit the candidate is.
"""
if 'key_value_pairs' not in atoms.info:
atoms.info['key_value_pairs'] = {}
atoms.info['key_value_pairs']['raw_score'] = raw_score
def get_raw_score(atoms):
"""Gets the raw_score of the supplied atoms object.
Parameters
----------
atoms : Atoms object
The atoms object from which the raw_score will be returned.
Returns
-------
raw_score : float or int
The raw_score set previously.
"""
return atoms.info['key_value_pairs']['raw_score']
def set_parametrization(atoms, parametrization):
if 'data' not in atoms.info:
atoms.info['data'] = {}
atoms.info['data']['parametrization'] = parametrization
def get_parametrization(atoms):
if 'parametrization' in atoms.info['data']:
return atoms.info['data']['parametrization']
else:
raise ValueError('Trying to get the parametrization before it is set!')
def set_neighbor_list(atoms, neighbor_list):
if 'data' not in atoms.info:
atoms.info['data'] = {}
atoms.info['data']['neighborlist'] = neighbor_list
def get_neighbor_list(atoms):
if 'neighborlist' in atoms.info['data']:
return atoms.info['data']['neighborlist']
else:
return None
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