def add_restricted_insertions(self, species_topologies, restricted_type,
restricted_value):
"""Add restricted insertions for specific species and boxes
Parameters
----------
species_topologies : list
list of ``parmed.Structures`` containing one list per box of species
restricted_type : list
list of restricted insertion types containing one list per box of species
restricted_value : list
list of restricted insertion values (unyt arrays) containing one list per box of species
"""
if self._restricted_type and self._restricted_value:
warnings.warn("Restricted insertion has been previously"
" added and will be replaced.")
if self.ensemble not in ["gcmc", "gemc", "gemc_npt"]:
raise ValueError("Restricted insertions are only valid for"
" 'gcmc', 'gemc', and 'gemc_npt' ensembles.")
if len(restricted_type) != len(restricted_value):
raise ValueError("Length of 'restricted_type' and "
" 'restricted_value' must match.")
for box in restricted_type:
if isinstance(box, (str, int, float)):
raise TypeError("Restricted type must be passed as a list"
" of lists corresponding to each box.")
if len(box) != len(species_topologies):
raise ValueError(
"Length of 'species' and "
" length of box list in 'restricted_type'"
" must match. `species` has a length of {}"
" and the box list in 'restricted_type' has a "
" length of {}".format(len(species_topologies), len(box)))
for box in restricted_value:
if isinstance(box, (str, int, float)):
raise TypeError("Restricted value must be passed as a list"
" of lists corresponding to each box.")
if len(box) != len(species_topologies):
raise ValueError(
"Length of 'species' and "
" length of species list in 'restricted_value'"
" must match. `species` has a length of {}"
" and the box list in 'restricted_value' has a "
" length of {}".format(len(species_topologies), len(box)))
if self.ensemble == "gcmc" and len(restricted_type) != 1:
raise ValueError("GCMC ensemble contains 1 box but"
" `restricted_type` of length {}"
" was passed.".format(len(restricted_type)))
if self.ensemble in ["gemc", "gemc_npt"] and len(restricted_type) != 2:
raise ValueError("GEMC ensembles contain 2 boxes but"
" `restricted_type` of length {}"
" was passed.".format(len(restricted_type)))
for types, values in zip(restricted_type, restricted_value):
for typ, val in zip(types, values):
if not typ and not val:
pass
elif typ and not val:
raise ValueError("`restricted_type` {} was passed"
" but `restricted_value` is None.".format(
typ, val))
elif val and not typ:
raise ValueError("`restricted_value` {} was passed"
" but `restricted_type` is None.".format(
val, typ))
else:
_check_restriction_type(typ, val)
# Check units of restricted value
if typ == "interface":
[validate_unit(i, dimensions.length) for i in val]
else:
validate_unit(val, dimensions.length)
self._restricted_type = restricted_type
self._restricted_value = restricted_value
def test_unit_err_msg(self):
with pytest.raises(TypeError, match="test must be a"):
validate_unit(
1 * u.nm, dimensions.temperature, argument_name="test"
)
def test_validate_unit_int_error(self):
with pytest.raises(TypeError):
validate_unit(1, dimensions.length)
def test_invalid_dimension(self):
with pytest.raises(TypeError, match="with dimensions of"):
validate_unit(1 * u.nm, dimensions.temperature)
def test_validate_unit(self, unit, dimension, name):
validate_unit(1 * unit, dimension, argument_name=name)