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 = []
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 = []
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'])
