def _init_common(self, **kwargs):
self.position = None
self.parent_molecule = None
self._cartesian_units = kwargs.pop('units', DistanceUnit.default)
if type_checking_enabled:
if not isunit(self.cartesian_units) or self.cartesian_units.genre is not DistanceUnit:
raise ValueError("Invalid units for Atom constructor: {}".format(self.cartesian_units))
def __div__(self, other):
if isinstance(other, ValueWithUnits):
return ValueWithUnits(self.value.__div__(other.value), self.units / other.units)
elif isunit(other):
return ValueWithUnits(self.value, self.units / other)
else:
return ValueWithUnits(self.value.__div__(other), self.units)
def __div__(self, other):
if isinstance(other, ValueWithUnits):
return ValueWithUnits(self.value.__div__(other.value),
self.units / other.units)
elif isunit(other):
return ValueWithUnits(self.value, self.units / other)
else:
return ValueWithUnits(self.value.__div__(other), self.units)
def __new__(cls, value, units):
if not isinstance(value, complex):
ret_val = float.__new__(ValueWithUnits, value)
else:
# Ignore units, we've got bigger problems
return complex.__new__(complex, value)
if type_checking_enabled and not isunit(units):
raise UnknownUnitError(units)
ret_val.units = units
return ret_val
def __new__(cls, value, units):
if not isinstance(value, complex):
ret_val = float.__new__(ValueWithUnits, value)
else:
# Ignore units, we've got bigger problems
return complex.__new__(complex, value)
if type_checking_enabled and not isunit(units):
raise UnknownUnitError(units)
ret_val.units = units
return ret_val
def _init_common(self, **kwargs):
self.position = None
self.parent_molecule = None
self._cartesian_units = kwargs.pop('units', DistanceUnit.default)
if type_checking_enabled:
if not isunit(self.cartesian_units
) or self.cartesian_units.genre is not DistanceUnit:
raise ValueError(
"Invalid units for Atom constructor: {}".format(
self.cartesian_units))
def get_value_for_molecule(self, property, file_contents):
representation = self.representation_getter(file_contents,
property.molecule)
gotten_val = self.getter(file_contents)
tens = RepresentationDependentTensor(gotten_val,
representation=representation,
units=gotten_val.units)
if isunit(property.units):
tens = tens.in_units(property.units)
# Now transform to the relevant representation of the molecule
new_tens = tens.in_representation(property.representation)
property.value = new_tens
return property.value
def get_value_for_molecule(self, property, file_contents):
representation = self.representation_getter(file_contents, property.molecule)
gotten_val = self.getter(file_contents)
tens = RepresentationDependentTensor(
gotten_val,
representation=representation,
units=gotten_val.units
)
if isunit(property.units):
tens = tens.in_units(property.units)
# Now transform to the relevant representation of the molecule
new_tens=tens.in_representation(property.representation)
property.value = new_tens
return property.value
def in_units(self, units):
if not isunit(units):
raise UnknownUnitError(units)
return ValueWithUnits(self.value * self.units.to(units), units)
def in_units(self, units):
if not isunit(units):
raise UnknownUnitError(units)
return ValueWithUnits(self.value * self.units.to(units), units)
