from plasmapy.particles.particle_collections import ParticleList
from plasmapy.particles.serialization import (
json_load_particle,
json_loads_particle,
ParticleJSONDecoder,
)
from plasmapy.particles.special_particles import ParticleZoo
from plasmapy.particles.symbols import (
atomic_symbol,
element_name,
ionic_symbol,
isotope_symbol,
particle_symbol,
)
proton = Particle("p+")
"""A `Particle` instance representing a proton."""
electron = Particle("e-")
"""A `Particle` instance representing an electron."""
neutron = Particle("n")
"""A `Particle` instance representing a neutron."""
positron = Particle("e+")
"""A `Particle` instance representing a positron."""
deuteron = Particle("D 1+")
"""A `Particle` instance representing a positively charged deuterium ion."""
triton = Particle("T 1+")
def ionic_fractions(self, inputs: Union[Dict, List, Tuple]):
"""
Set the ionic fractions.
Notes
-----
The ionic fractions are initialized during instantiation of
`~plasmapy.particles.IonizationStates`. After this, the only way
to reset the ionic fractions via the ``ionic_fractions``
attribute is via a `dict` with elements or isotopes that are a
superset of the previous elements or isotopes. However, you may
use item assignment of the `~plasmapy.particles.IonizationState`
instance to assign new ionic fractions one element or isotope
at a time.
Raises
------
AtomicError
If the ionic fractions cannot be set.
TypeError
If ``inputs`` is not a `list`, `tuple`, or `dict` during
instantiation, or if ``inputs`` is not a `dict` when it is
being set.
"""
# A potential problem is that using item assignment on the
# ionic_fractions attribute could cause the original attributes
# to be overwritten without checks being performed. We might
# eventually want to create a new class or subclass of UserDict
# that goes through these checks. In the meantime, we should
# make it clear to users to set ionic_fractions by using item
# assignment on the IonizationStates instance as a whole. An
# example of the problem is `s = IonizationStates(["He"])` being
# followed by `s.ionic_fractions["He"] = 0.3`.
if hasattr(self, "_ionic_fractions"):
if not isinstance(inputs, dict):
raise TypeError(
"Can only reset ionic_fractions with a dict if "
"ionic_fractions has been set already.")
old_particles = set(self.base_particles)
new_particles = {particle_symbol(key) for key in inputs.keys()}
missing_particles = old_particles - new_particles
if missing_particles:
raise AtomicError(
"Can only reset ionic fractions with a dict if "
"the new base particles are a superset of the "
"prior base particles. To change ionic fractions "
"for one base particle, use item assignment on the "
"IonizationStates instance instead.")
if isinstance(inputs, dict):
original_keys = inputs.keys()
ionfrac_types = {type(inputs[key]) for key in original_keys}
inputs_have_quantities = u.Quantity in ionfrac_types
if inputs_have_quantities and len(ionfrac_types) != 1:
raise TypeError(
"Ionic fraction information may only be inputted "
"as a Quantity object if all ionic fractions are "
"Quantity arrays with units of inverse volume.")
try:
particles = {key: Particle(key) for key in original_keys}
except (InvalidParticleError, TypeError) as exc:
raise AtomicError(
"Unable to create IonizationStates instance "
"because not all particles are valid.") from exc
# The particles whose ionization states are to be recorded
# should be elements or isotopes but not ions or neutrals.
for key in particles.keys():
is_element = particles[key].is_category("element")
has_charge_info = particles[key].is_category(
any_of=["charged", "uncharged"])
if not is_element or has_charge_info:
raise AtomicError(
f"{key} is not an element or isotope without "
f"charge information.")
# We are sorting the elements/isotopes by atomic number and
# mass number since we will often want to plot and analyze
# things and this is the most sensible order.
sorted_keys = sorted(
original_keys,
key=lambda k: (
particles[k].atomic_number,
particles[k].mass_number if particles[k].isotope else 0,
),
)
_elements_and_isotopes = []
_particle_instances = []
new_ionic_fractions = {}
if inputs_have_quantities:
n_elems = {}
for key in sorted_keys:
new_key = particles[key].particle
_particle_instances.append(particles[key])
if new_key in _elements_and_isotopes:
raise AtomicError(
"Repeated particles in IonizationStates.")
nstates_input = len(inputs[key])
nstates = particles[key].atomic_number + 1
if nstates != nstates_input:
raise AtomicError(
f"The ionic fractions array for {key} must "
f"have a length of {nstates}.")
_elements_and_isotopes.append(new_key)
if inputs_have_quantities:
try:
number_densities = inputs[key].to(u.m**-3)
n_elem = np.sum(number_densities)
new_ionic_fractions[new_key] = np.array(
number_densities / n_elem)
n_elems[key] = n_elem
except u.UnitConversionError as exc:
raise AtomicError(
"Units are not inverse volume.") from exc
elif (isinstance(inputs[key], np.ndarray)
and inputs[key].dtype.kind == "f"):
new_ionic_fractions[particles[key].particle] = inputs[key]
else:
try:
new_ionic_fractions[
particles[key].particle] = np.array(inputs[key],
dtype=np.float)
except ValueError as exc:
raise AtomicError(
f"Inappropriate ionic fractions for {key}."
) from exc
for key in _elements_and_isotopes:
fractions = new_ionic_fractions[key]
if not np.all(np.isnan(fractions)):
if np.min(fractions) < 0 or np.max(fractions) > 1:
raise AtomicError(
f"Ionic fractions for {key} are not between 0 and 1."
)
if not np.isclose(
np.sum(fractions), 1, atol=self.tol, rtol=0):
raise AtomicError(
f"Ionic fractions for {key} are not normalized to 1."
)
# When the inputs provide the densities, the abundances must
# not have been provided because that would be redundant
# or contradictory information. The number density scaling
# factor might or might not have been provided. Have the
# number density scaling factor default to the total number
# of neutrals and ions across all elements and isotopes, if
# it was not provided. Then go ahead and calculate the
# abundances based on that. However, we need to be careful
# that the abundances are not overwritten during the
# instantiation of the class.
if inputs_have_quantities:
if np.isnan(self.n):
new_n = 0 * u.m**-3
for key in _elements_and_isotopes:
new_n += n_elems[key]
self.n = new_n
new_abundances = {}
for key in _elements_and_isotopes:
new_abundances[key] = np.float(n_elems[key] / self.n)
self._pars["abundances"] = new_abundances
elif isinstance(inputs, (list, tuple)):
try:
_particle_instances = [
Particle(particle) for particle in inputs
]
except (InvalidParticleError, TypeError) as exc:
raise AtomicError(
"Invalid inputs to IonizationStates.") from exc
_particle_instances.sort(key=lambda p: (
p.atomic_number, p.mass_number if p.isotope else 0))
_elements_and_isotopes = [
particle.particle for particle in _particle_instances
]
new_ionic_fractions = {
particle.particle: np.full(particle.atomic_number + 1,
fill_value=np.nan,
dtype=np.float64)
for particle in _particle_instances
}
else:
raise TypeError("Incorrect inputs to set ionic_fractions.")
for i in range(1, len(_particle_instances)):
if _particle_instances[
i - 1].element == _particle_instances[i].element:
if (not _particle_instances[i - 1].isotope
and _particle_instances[i].isotope):
raise AtomicError(
"Cannot have an element and isotopes of that element.")
self._particle_instances = _particle_instances
self._base_particles = _elements_and_isotopes
self._ionic_fractions = new_ionic_fractions
def particle(request):
return Particle(request.param)
def get_particle(argname, params, already_particle, funcname):
argval, Z, mass_numb = params
# Convert the argument to a Particle object if it is not
# already one.
if not already_particle:
if not isinstance(argval, (numbers.Integral, str, tuple, list)):
raise TypeError(
f"The argument {argname} to {funcname} must be "
f"a string, an integer or a tuple or list of them "
f"corresponding to an atomic number, or a "
f"Particle object.")
try:
particle = Particle(argval, Z=Z, mass_numb=mass_numb)
except InvalidParticleError as e:
raise InvalidParticleError(
_particle_errmsg(argname, argval, Z, mass_numb,
funcname)) from e
# We will need to do the same error checks whether or not the
# argument is already an instance of the Particle class.
if already_particle:
particle = argval
# If the name of the argument annotated with Particle in the
# decorated function is element, isotope, or ion; then this
# decorator should raise the appropriate exception when the
# particle ends up not being an element, isotope, or ion.
cat_table = [
("element", particle.element, InvalidElementError),
("isotope", particle.isotope, InvalidIsotopeError),
("ion", particle.ionic_symbol, InvalidIonError),
]
for category_name, category_symbol, CategoryError in cat_table:
if argname == category_name and not category_symbol:
raise CategoryError(
f"The argument {argname} = {repr(argval)} to "
f"{funcname} does not correspond to a valid "
f"{argname}.")
# Some functions require that particles be charged, or
# at least that particles have charge information.
_integer_charge = particle._attributes["integer charge"]
must_be_charged = "charged" in require
must_have_charge_info = set(any_of) == {"charged", "uncharged"}
uncharged = _integer_charge == 0
lacks_charge_info = _integer_charge is None
if must_be_charged and (uncharged or must_have_charge_info):
raise ChargeError(
f"A charged particle is required for {funcname}.")
if must_have_charge_info and lacks_charge_info:
raise ChargeError(
f"Charge information is required for {funcname}.")
# Some functions require particles that belong to more complex
# classification schemes. Again, be sure to provide a
# maximally useful error message.
if not particle.is_category(
require=require, exclude=exclude, any_of=any_of):
raise AtomicError(
_category_errmsg(particle, require, exclude, any_of, funcname))
return particle
def test_antiparticle_inversion(particle, antiparticle):
"""Test that antiparticles have the correct antiparticles."""
assert Particle(antiparticle).antiparticle == Particle(particle), (
f"The antiparticle of {antiparticle} is found to be "
f"{~Particle(antiparticle)} instead of {particle}.")
def test_unary_operator_for_elements():
with pytest.raises(ParticleError):
Particle("C").antiparticle
"symbol": "He-4 2+",
"element": "He",
"element_name": "helium",
"isotope": "He-4",
"isotope_name": "helium-4",
"ionic_symbol": "He-4 2+",
"roman_symbol": "He-4 III",
"mass_energy": 5.971919969131517e-10 * u.J,
"is_ion": True,
"integer_charge": 2,
"atomic_number": 2,
"mass_number": 4,
"baryon_number": 4,
"lepton_number": 0,
"half_life": np.inf * u.s,
"recombine()": Particle("He-4 1+"),
},
),
(
"He-4 0+",
{},
{
"symbol": "He-4 0+",
"element": "He",
"isotope": "He-4",
"mass_energy": 5.971919969131517e-10 * u.J,
},
),
(
"Li",
{
def test_particle_bool_error():
with pytest.raises(ParticleError):
bool(Particle("e-"))
def append(self, particle: ParticleLike):
"""Append a particle to the end of the `ParticleList`."""
# TODO: use particle_input when it works with CustomParticle and ParticleLike
if not isinstance(particle, (Particle, CustomParticle)):
particle = Particle(particle)
self.data.append(particle)
def insert(self, index, particle: ParticleLike):
"""Insert a particle before an index."""
# TODO: use particle_input when it works with CustomParticle and ParticleLike
if not isinstance(particle, (Particle, CustomParticle)):
particle = Particle(particle)
self.data.insert(index, particle)
"particle": "He-4 2+",
"element": "He",
"element_name": "helium",
"isotope": "He-4",
"isotope_name": "helium-4",
"ionic_symbol": "He-4 2+",
"roman_symbol": "He-4 III",
"mass_energy": 5.971919969131517e-10 * u.J,
"is_ion": True,
"integer_charge": 2,
"atomic_number": 2,
"mass_number": 4,
"baryon_number": 4,
"lepton_number": 0,
"half_life": np.inf * u.s,
"recombine()": Particle("He-4 1+"),
},
),
(
"He-4 0+",
{},
{
"particle": "He-4 0+",
"element": "He",
"isotope": "He-4",
"mass_energy": 5.971919969131517e-10 * u.J,
},
),
(
"Li",
{"mass_numb": 7},
assert isinstance(empty_particle_list, ParticleList)
assert len(empty_particle_list) == 0
def test_ion_list_example():
ions = ionic_levels("He-4")
np.testing.assert_equal(ions.charge_number, [0, 1, 2])
assert ions.symbols == ["He-4 0+", "He-4 1+", "He-4 2+"]
@pytest.mark.parametrize(
"particle, min_charge, max_charge, expected_charge_numbers",
[
("H-1", 0, 1, [0, 1]),
("p+", 1, 1, [1]),
(Particle("p+"), 0, 0, [0]),
("C", 3, 5, [3, 4, 5]),
],
)
def test_ion_list(particle, min_charge, max_charge, expected_charge_numbers):
"""Test that inputs to ionic_levels are interpreted correctly."""
particle = Particle(particle)
ions = ionic_levels(particle, min_charge, max_charge)
np.testing.assert_equal(ions.charge_number, expected_charge_numbers)
assert ions[0].element == particle.element
if particle.is_category("isotope"):
assert ions[0].isotope == particle.isotope
@pytest.mark.parametrize(
"element, min_charge, max_charge", [("Li", 0, 4), ("Li", 3, 2)]
def test_unary_operator_for_elements():
with pytest.raises(AtomicError):
Particle('C').antiparticle
def test_particle_bool_error():
with pytest.raises(AtomicError):
bool(Particle('e-'))
'particle': 'He-4 2+',
'element': 'He',
'element_name': 'helium',
'isotope': 'He-4',
'isotope_name': 'helium-4',
'ionic_symbol': 'He-4 2+',
'roman_symbol': 'He-4 III',
'mass_energy': 5.971919969131517e-10 * u.J,
'is_ion': True,
'integer_charge': 2,
'atomic_number': 2,
'mass_number': 4,
'baryon_number': 4,
'lepton_number': 0,
'half_life': np.inf * u.s,
'recombine()': Particle('He-4 1+')
}),
('He-4 0+', {}, {
'particle': 'He-4 0+',
'element': 'He',
'isotope': 'He-4',
'mass_energy': 5.971919969131517e-10 * u.J,
}),
('Li', {
'mass_numb': 7
}, {
'particle': 'Li-7',
'element': 'Li',
'element_name': 'lithium',
'isotope': 'Li-7',
'isotope_name': 'lithium-7',
