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test_aero_data.py
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####################################################################################################
# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file) #
# Copyright (C) 2022 University of Illinois Urbana-Champaign #
# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors #
####################################################################################################
import platform
import numpy as np
import pytest
import PyPartMC as ppmc
from PyPartMC import si
# pylint: disable=R0904
AERO_DATA_CTOR_ARG_MINIMAL = (
{"H2O": [1000 * si.kg / si.m**3, 1, 18e-3 * si.kg / si.mol, 0]},
)
AERO_DATA_CTOR_ARG_FULL = (
# density ions in soln (1) molecular weight kappa (1)
# | | | |
{"SO4": [1800 * si.kg / si.m**3, 1, 96.0 * si.g / si.mol, 0.00]},
{"NO3": [1800 * si.kg / si.m**3, 1, 62.0 * si.g / si.mol, 0.00]},
{"Cl": [2200 * si.kg / si.m**3, 1, 35.5 * si.g / si.mol, 0.00]},
{"NH4": [1800 * si.kg / si.m**3, 1, 18.0 * si.g / si.mol, 0.00]},
{"MSA": [1800 * si.kg / si.m**3, 0, 95.0 * si.g / si.mol, 0.53]},
{"ARO1": [1400 * si.kg / si.m**3, 0, 150.0 * si.g / si.mol, 0.10]},
{"ARO2": [1400 * si.kg / si.m**3, 0, 150.0 * si.g / si.mol, 0.10]},
{"ALK1": [1400 * si.kg / si.m**3, 0, 140.0 * si.g / si.mol, 0.10]},
{"OLE1": [1400 * si.kg / si.m**3, 0, 140.0 * si.g / si.mol, 0.10]},
{"API1": [1400 * si.kg / si.m**3, 0, 184.0 * si.g / si.mol, 0.10]},
{"API2": [1400 * si.kg / si.m**3, 0, 184.0 * si.g / si.mol, 0.10]},
{"LIM1": [1400 * si.kg / si.m**3, 0, 200.0 * si.g / si.mol, 0.10]},
{"LIM2": [1400 * si.kg / si.m**3, 0, 200.0 * si.g / si.mol, 0.10]},
{"CO3": [2600 * si.kg / si.m**3, 1, 60.0 * si.g / si.mol, 0.00]},
{"Na": [2200 * si.kg / si.m**3, 1, 23.0 * si.g / si.mol, 0.00]},
{"Ca": [2600 * si.kg / si.m**3, 1, 40.0 * si.g / si.mol, 0.00]},
{"OIN": [2600 * si.kg / si.m**3, 0, 1.0 * si.g / si.mol, 0.10]},
{"OC": [1400 * si.kg / si.m**3, 0, 1.0 * si.g / si.mol, 0.10]},
{"BC": [1800 * si.kg / si.m**3, 0, 1.0 * si.g / si.mol, 0.00]},
{"H2O": [1000 * si.kg / si.m**3, 0, 18.0 * si.g / si.mol, 0.00]},
)
class TestAeroData:
@staticmethod
def test_ctor():
# arrange
# act
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
# assert
assert sut is not None
@staticmethod
def test_spec_by_name_found():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
# act
value = sut.spec_by_name("H2O")
# assert
assert value == 0
@staticmethod
@pytest.mark.skipif(platform.machine() == "arm64", reason="TODO #348")
def test_spec_by_name_not_found():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
# act and assert
try:
_ = sut.spec_by_name("XXX")
assert False
except RuntimeError as error:
assert str(error) == "Element not found."
@staticmethod
def test_len():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
# act
value = len(sut)
# assert
assert value == len(AERO_DATA_CTOR_ARG_MINIMAL)
@staticmethod
def test_frac_dim():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
value = 3
# act
sut.frac_dim = value
# assert
assert value == sut.frac_dim
@staticmethod
def test_vol_fill_factor():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
value = 1
# act
sut.vol_fill_factor = value
# assert
assert value == sut.vol_fill_factor
@staticmethod
def test_prime_radius():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
value = 44
# act
sut.prime_radius = value
# assert
assert value == sut.prime_radius
@staticmethod
def test_rad2vol_sphere():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
radius = 1e-6
# act
value = sut.rad2vol(radius)
# assert
np.testing.assert_almost_equal(value, (4 / 3) * np.pi * (radius) ** 3)
@staticmethod
@pytest.mark.parametrize(
"aero_data_params",
(
{"frac_dim": 2.4, "vol_fill_factor": 1.2, "prime_radius": 1e-7},
{"frac_dim": 2.5, "vol_fill_factor": 1.1, "prime_radius": 1e-8},
{"frac_dim": 2.2, "vol_fill_factor": 1.3, "prime_radius": 1e-6},
),
)
def test_rad2vol_fractal(aero_data_params: dict):
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
radius = 1e-6
for key, value in aero_data_params.items():
setattr(sut, key, value)
# act
value = sut.rad2vol(radius)
# assert
np.testing.assert_almost_equal(
value,
(4 / 3)
* np.pi
* (sut.prime_radius) ** 3
* (radius / sut.prime_radius) ** sut.frac_dim
/ sut.vol_fill_factor,
)
@staticmethod
def test_vol2rad_sphere():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
vol = 4.19e-18
# act
value = sut.vol2rad(vol)
# assert
np.testing.assert_almost_equal(value, 1e-6)
@staticmethod
@pytest.mark.parametrize(
"aero_data_params",
(
{"frac_dim": 2.4, "vol_fill_factor": 1.2, "prime_radius": 1e-7},
{"frac_dim": 2.5, "vol_fill_factor": 1.1, "prime_radius": 1e-8},
{"frac_dim": 2.2, "vol_fill_factor": 1.3, "prime_radius": 1e-6},
),
)
def test_vol2rad_fractal(aero_data_params: dict):
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
vol = 4.19e-18
for key, value in aero_data_params.items():
setattr(sut, key, value)
# act
value = sut.vol2rad(vol)
# assert
np.testing.assert_almost_equal(
value,
sut.prime_radius
* (
((3 * vol / 4 / np.pi) ** (1 / 3) / sut.prime_radius) ** 3
* sut.vol_fill_factor
)
** (1 / sut.frac_dim),
)
@staticmethod
def test_diam2vol_sphere():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
diam = 2e-6
# act
vol = sut.diam2vol(diam)
# assert
np.testing.assert_almost_equal(vol, (np.pi / 6) * diam**3)
@staticmethod
@pytest.mark.parametrize(
"aero_data_params",
(
{"frac_dim": 2.4, "vol_fill_factor": 1.2, "prime_radius": 1e-7},
{"frac_dim": 2.5, "vol_fill_factor": 1.1, "prime_radius": 1e-8},
{"frac_dim": 2.2, "vol_fill_factor": 1.3, "prime_radius": 1e-6},
),
)
def test_diam2vol_fractal(aero_data_params: dict):
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
diam = 2e-6
for key, value in aero_data_params.items():
setattr(sut, key, value)
# act
value = sut.diam2vol(diam)
# assert
np.testing.assert_almost_equal(
value,
(4 / 3)
* np.pi
* (sut.prime_radius) ** 3
* (1e-6 / sut.prime_radius) ** sut.frac_dim
/ sut.vol_fill_factor,
)
@staticmethod
def test_vol2diam_sphere():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
vol = 4.19e-18
# act
value = sut.vol2diam(vol)
# arrange
np.testing.assert_almost_equal(value, 2e-6)
@staticmethod
@pytest.mark.parametrize(
"aero_data_params",
(
{"frac_dim": 2.4, "vol_fill_factor": 1.2, "prime_radius": 1e-7},
{"frac_dim": 2.5, "vol_fill_factor": 1.1, "prime_radius": 1e-8},
{"frac_dim": 2.2, "vol_fill_factor": 1.3, "prime_radius": 1e-6},
),
)
def test_vol2diam_fractal(aero_data_params: dict):
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_MINIMAL)
vol = 4.19e-18
for key, value in aero_data_params.items():
setattr(sut, key, value)
# act
value = sut.vol2diam(vol)
# assert
np.testing.assert_almost_equal(
value,
2
* (
sut.prime_radius
* (
((3 * vol / 4 / np.pi) ** (1 / 3) / sut.prime_radius) ** 3
* sut.vol_fill_factor
)
** (1 / sut.frac_dim)
),
)
@staticmethod
def test_aero_data_densities():
# arrange
densities = [1800, 1400, 1800, 1000]
sut = ppmc.AeroData(
(
{
"SO4": [
densities[0] * si.kg / si.m**3,
1,
96.0 * si.g / si.mol,
0.00,
]
},
{
"OC": [
densities[1] * si.kg / si.m**3,
0,
1.0 * si.g / si.mol,
0.10,
]
},
{
"BC": [
densities[2] * si.kg / si.m**3,
0,
1.0 * si.g / si.mol,
0.00,
]
},
{
"H2O": [
densities[3] * si.kg / si.m**3,
0,
18.0 * si.g / si.mol,
0.00,
]
},
)
)
# act
aero_data_densities = sut.densities
# assert
assert aero_data_densities == densities
@staticmethod
def test_aero_data_kappa():
# arrange
kappa = [0.65, 0.1, 0.0, 0.0]
sut = ppmc.AeroData(
(
{
"SO4": [
1800.0 * si.kg / si.m**3,
0,
96.0 * si.g / si.mol,
kappa[0],
]
},
{
"OC": [
1400.0 * si.kg / si.m**3,
0,
1.0 * si.g / si.mol,
kappa[1],
]
},
{
"BC": [
1800.0 * si.kg / si.m**3,
0,
1.0 * si.g / si.mol,
kappa[2],
]
},
{
"H2O": [
1000.0 * si.kg / si.m**3,
0,
18.0 * si.g / si.mol,
kappa[3],
]
},
)
)
# act
aero_data_kappa = sut.kappa
# assert
assert aero_data_kappa == kappa
@staticmethod
def test_aero_data_molecular_weight():
# arrange
molec_weight = [96.0, 1.0, 1.0, 18.0]
sut = ppmc.AeroData(
(
{
"SO4": [
1800.0 * si.kg / si.m**3,
0,
molec_weight[0] * si.kg / si.mol,
0.65,
]
},
{
"OC": [
1400.0 * si.kg / si.m**3,
0,
molec_weight[1] * si.kg / si.mol,
0.1,
]
},
{
"BC": [
1800.0 * si.kg / si.m**3,
0,
molec_weight[2] * si.kg / si.mol,
0.0,
]
},
{
"H2O": [
1000.0 * si.kg / si.m**3,
0,
molec_weight[3] * si.kg / si.mol,
0.0,
]
},
)
)
# act
aero_data_molec_weight = sut.molecular_weights
# assert
assert aero_data_molec_weight == molec_weight
@staticmethod
def test_aero_data_density():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_FULL)
for item in AERO_DATA_CTOR_ARG_FULL:
keys = item.keys()
assert len(keys) == 1
key = tuple(keys)[0]
val = tuple(item.values())[0]
# act
density = sut.density(key)
# assert
assert density == val[0]
@staticmethod
@pytest.mark.parametrize(
"ctor_arg", (AERO_DATA_CTOR_ARG_MINIMAL, AERO_DATA_CTOR_ARG_FULL)
)
def test_names(ctor_arg):
# arrange
sut = ppmc.AeroData(ctor_arg)
names = sut.species
# assert
for i, item in enumerate(ctor_arg):
key = tuple(item.keys())[0]
# pylint: disable=unsubscriptable-object
assert names[i] == key
@staticmethod
@pytest.mark.skipif(platform.machine() == "arm64", reason="TODO #348")
def test_ctor_error_on_nonunique_keys():
# act
with pytest.raises(Exception) as exc_info:
ppmc.AeroData([AERO_DATA_CTOR_ARG_MINIMAL[0]] * 2)
# assert
assert str(exc_info.value) == "Species names must be unique"
@staticmethod
@pytest.mark.skipif(platform.machine() == "arm64", reason="TODO #348")
def test_n_source_uninitialized():
# arrange
sut = ppmc.AeroData(AERO_DATA_CTOR_ARG_FULL)
# act
with pytest.raises(Exception) as exc_info:
_ = sut.n_source
# assert
assert str(exc_info.value) == "No sources defined."
@staticmethod
def test_names_immutable():
# arrange
sut = ppmc.AeroData(
AERO_DATA_CTOR_ARG_MINIMAL,
)
names = sut.species
# act
with pytest.raises(TypeError) as exc_info:
names[0] = "Z" # pylint: disable=unsupported-assignment-operation
# assert
assert "not support item assignment" in str(exc_info.value)