def __init__(self, name, i, i_mol, x, y, z, params={}, atype=None): super(Atom, self).__init__(name, i, i_mol, atype) self.x = x self.y = y self.z = z # Alias if 'q' in params: params['charge'] = params['q'] del params['q'] self._params = params if self.atype: self.fields = tuple(['name', 'i', 'i_mol', 'x', 'y', 'z'] + self._params.keys() + list(self.atype.fields)) else: self.fields = tuple(['name', 'i', 'i_mol', 'x', 'y', 'z'] + self._params.keys()) try: self.symbol = element.name2symbol(name) except ValueError: pass else: self.fields = tuple(list(self.fields) + ['symbol'])
def __init__(self, name, params={}): self.name = name self._params = params try: self.symbol = element.name2symbol(name) except ValueError: self.symbol = None self.fields = tuple(['name', 'symbol'] + self._params.keys()) self.atoms = []