def test_isotherm_create(self):
"""Check isotherm can be created from basic data."""
isotherm_param = {
'material': 'carbon',
'adsorbate': 'nitrogen',
'temperature': 77,
}
pressure = [1, 2, 3, 4, 5, 3, 2]
loading = [1, 2, 3, 4, 5, 3, 2]
pygaps.PointIsotherm(
pressure=pressure,
loading=loading,
**isotherm_param,
)
pygaps.PointIsotherm(
isotherm_data=pandas.DataFrame({
'pressure': pressure,
'loading': loading
}),
pressure_key='pressure',
loading_key='loading',
**isotherm_param,
)
# Wrong branch
with pytest.raises(pgEx.ParameterError):
pygaps.PointIsotherm(
pressure=pressure,
loading=loading,
branch='random',
**isotherm_param,
)
def basic_pointisotherm(isotherm_data, isotherm_parameters):
"""Create a point isotherm from basic data."""
return pygaps.PointIsotherm(isotherm_data=isotherm_data,
loading_key=LOADING_KEY,
pressure_key=PRESSURE_KEY,
other_keys=[OTHER_KEY],
**isotherm_parameters)
def test_alphas_checks(self, use_adsorbate, basic_pointisotherm):
"""Checks for built-in safeguards."""
# Will raise a "no reference isotherm" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm, None)
# Will raise a "no reference isotherm" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm, 'isotherm')
# Will raise a "adsorbate not the same" error
ref_iso = pygaps.PointIsotherm(pressure=[0, 1],
loading=[0, 1],
material='test',
adsorbate='argon',
temperature=87)
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm, ref_iso)
# Will raise a "bad reducing pressure" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm,
basic_pointisotherm,
reducing_pressure=1.3)
# Will raise a "bad reference_area value" error
with pytest.raises(pgEx.ParameterError):
pygaps.alpha_s(basic_pointisotherm,
basic_pointisotherm,
reference_area='some')
def test_alphas_checks(self, basic_pointisotherm):
"""Checks for built-in safeguards."""
# Will raise a "no reference isotherm error"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, None)
# Will raise a "no reference isotherm error"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, 'isotherm')
# Will raise a "adsorbate not same error"
ref_iso = pygaps.PointIsotherm(pressure=[0, 1],
loading=[0, 1],
material='test',
material_batch='test',
adsorbate='argon',
temperature=87)
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm, ref_iso)
# Will raise a "bad reducing pressure error"
with pytest.raises(pygaps.ParameterError):
pygaps.alpha_s(basic_pointisotherm,
basic_pointisotherm,
reducing_pressure=1.3)
def test_isotherm_create_branches(self, isotherm_parameters, isotherm_data,
branch, expected):
"Tests if isotherm branches are well specified"
isotherm = pygaps.PointIsotherm(isotherm_data=isotherm_data,
loading_key='loading',
pressure_key='pressure',
other_keys=['enthalpy'],
branch=branch,
**isotherm_parameters)
assert isotherm.pressure(branch='des')[0] == expected
def test_isotherm_equality(self, isotherm_parameters, isotherm_data,
basic_pointisotherm):
"Checks isotherm id's are unique"
isotherm = pygaps.PointIsotherm(isotherm_data=isotherm_data,
loading_key='loading',
pressure_key='pressure',
other_keys=['enthalpy'],
**isotherm_parameters)
assert isotherm == basic_pointisotherm
isotherm.t_iso = 0
assert isotherm != basic_pointisotherm
def test_isotherm_create(self):
"Checks isotherm can be created from basic data"
isotherm_param = {
'material_name': 'carbon',
'material_batch': 'X1',
'adsorbate': 'nitrogen',
't_iso': 77,
}
pressure = [1, 2, 3, 4, 5, 3, 2]
loading = [1, 2, 3, 4, 5, 3, 2]
pygaps.PointIsotherm(pressure=pressure,
loading=loading,
**isotherm_param)
pygaps.PointIsotherm(isotherm_data=pandas.DataFrame({
'pressure': pressure,
'loading': loading
}),
pressure_key='pressure',
loading_key='loading',
**isotherm_param)
def test_isotherm_miss_key(self, isotherm_parameters, isotherm_data,
missing_key):
"Tests exception throw for missing data primary key (loading/pressure)"
keys = dict(
pressure_key="pressure",
loading_key="loading",
)
del keys[missing_key]
with pytest.raises(pygaps.ParameterError):
pygaps.PointIsotherm(isotherm_data=isotherm_data,
loading_key=keys.get('loading_key'),
pressure_key=keys.get('pressure_key'),
**isotherm_parameters)
def test_isotherm_existing_branches(
self,
isotherm_parameters,
isotherm_data,
):
"""Tests if isotherm branches are well specified."""
isotherm_datab = isotherm_data.copy()
isotherm_datab['branch'] = [
False, False, True, True, True, True, True, True
]
isotherm = pygaps.PointIsotherm(isotherm_data=isotherm_datab,
loading_key='loading',
pressure_key='pressure',
other_keys=['enthalpy'],
**isotherm_parameters)
assert isotherm.pressure(branch='des')[0] == 3.0
def build_isotherm(inputParams):
isotherm = pygaps.PointIsotherm(
pressure=inputParams["pressure"], # pressure here
loading=inputParams["loading"], # loading here
# Now the model details can be specified
# Unit parameters can be specified
pressure_mode=inputParams[
"pressureMode"], # Working in absolute pressure
pressure_unit=inputParams["pressureUnit"], # with units of bar
material_basis=inputParams[
"materialBasis"], # Working on a mass material basis
material_unit=inputParams["materialUnit"], # with units of kg
loading_basis=inputParams[
"loadingBasis"], # Working on a loading mass basis
loading_unit=inputParams["loadingUnit"], # with units of g
# Finally the isotherm parameters
material=inputParams["material"], # Required
adsorbate=inputParams["adsorbate"], # Required
temperature=inputParams["temperature"], # Required
)
return isotherm
