def max_translate(self, max_translate):
max_translate = validate_unit_list(
max_translate,
(self._n_boxes, self._n_species),
dimensions.length,
"max_translate",
)
for max_val in max_translate.flatten():
if max_val.to_value() < 0.0:
raise ValueError(
"Max translation values cannot be less than zero")
self._max_translate = max_translate
def max_dihedral(self, max_dihedral):
max_dihedral = validate_unit_list(
max_dihedral,
(self._n_species, ),
dimensions.angle,
"max_dihedral",
)
for max_val in max_dihedral:
if (max_val.to_value("degree") < 0.0
or max_val.to_value("degree") > 360.0):
raise ValueError(
"Max dihedral rotation values must be between 0.0 and 360.0 degrees."
)
self._max_dihedral = max_dihedral
def max_rotate(self, max_rotate):
max_rotate = validate_unit_list(
max_rotate,
(self._n_boxes, self._n_species),
dimensions.angle,
"max_rotate",
)
for max_val in max_rotate.flatten():
if (max_val.to_value("degree") < 0.0
or max_val.to_value("degree") > 360.0):
raise ValueError(
"Max rotation values must be between 0.0 and 360.0 degrees."
)
self._max_rotate = max_rotate
def cbmc_rcut(self, cbmc_rcut):
if type(cbmc_rcut) not in (list, u.unyt_array):
cbmc_rcut = [cbmc_rcut] * self._n_boxes
cbmc_rcut = validate_unit_list(
cbmc_rcut,
(self._n_boxes, ),
dimensions.length,
"cbmc_rcut",
)
for rcut in cbmc_rcut.flatten():
if rcut.to_value() < 0.0:
raise ValueError("cbmc_rcut cannot be less than zero.")
self._cbmc_rcut = cbmc_rcut
def max_volume(self, max_volume):
if type(max_volume) not in (list, u.unyt_array):
if self.ensemble == "gemc_npt":
max_volume = [max_volume] * self._n_boxes
else:
max_volume = [max_volume]
if self.ensemble == "gemc_npt":
shape = (self._n_boxes, )
else:
shape = (1, )
max_volume = validate_unit_list(
max_volume,
shape,
dimensions.length**3,
"max_volume",
)
for max_vol in max_volume.flatten():
if max_vol < 0.0:
raise ValueError("max_volume cannot be less than zero.")
self._max_volume = max_volume
def test_validate_unit_list(self):
list_ = [3.0 * u.angstrom, 1.0 * u.angstrom, 1.5 * u.angstrom]
with pytest.raises(TypeError):
validate_unit_list(list_, (2, ), dimensions.length)
def test_validate_unit_list(self, unit_list, shape, dimension):
unit_list = validate_unit_list(unit_list, shape, dimension)
assert type(unit_list) == u.unyt_array
assert unit_list.units.dimensions == dimension
assert unit_list.shape == shape
def test_mismatch_unit_list(self, unit_list, shape, dimension):
with pytest.raises(IterableUnitCoercionError):
validate_unit_list(unit_list, shape, dimension)
def test_invalid_unit_list(self, unit_list, shape, dimension):
with pytest.raises(TypeError, match="argument must be a list"):
validate_unit_list(unit_list, shape, dimension)