def test_reverse_iast_checks(self, load_iast, load_iast_models):
"""Checks for built-in safeguards."""
ch4, c2h6 = load_iast
# Raises "not enough components error"
with pytest.raises(pygaps.ParameterError):
pygaps.reverse_iast([ch4], [0.1], 1)
# Raises "different dimensions of arrays"
with pytest.raises(pygaps.ParameterError):
pygaps.reverse_iast([ch4, c2h6], [0.1], 1)
# Raises "fractions do not add up to 1"
with pytest.raises(pygaps.ParameterError):
pygaps.reverse_iast([ch4, c2h6], [0.1, 0.4], 1)
# Raises "model cannot be used with IAST"
ch4_m = pygaps.ModelIsotherm.from_pointisotherm(ch4, model='Virial')
with pytest.raises(pygaps.ParameterError):
pygaps.reverse_iast([ch4_m, c2h6], [0.6, 0.4], 1)
# Warning "extrapolate outside range"
with pytest.warns(Warning):
pygaps.reverse_iast(load_iast_models, [0.5, 0.5], 100)
def test_reverse_iast_model(self, load_iast_models):
"""Test on pre-calculated data."""
ideal_ads_fraction = [0.5, 0.5]
ideal_gas_fraction = [0.885, 0.115]
gas_fraction, actual_loading = pygaps.reverse_iast(
load_iast_models, ideal_ads_fraction, 1)
actual_ads_fraction = actual_loading / numpy.sum(actual_loading)
assert numpy.isclose(ideal_gas_fraction[0], gas_fraction[0], atol=0.1)
assert numpy.isclose(ideal_ads_fraction[0],
actual_ads_fraction[0],
atol=0.05)
def test_reverse_iast(self, load_iast):
ch4, c2h6 = load_iast
ideal_loadings = [0.23064, 0.76936]
ideal_pressures = [0.5, 0.5]
partial_pressures, loadings = pygaps.reverse_iast([ch4, c2h6],
ideal_loadings,
1,
verbose=True)
assert numpy.isclose(ideal_loadings[0], loadings[0], atol=0.05)
assert numpy.isclose(ideal_pressures[0],
partial_pressures[0],
atol=0.1)
def test_iast_checks(self, load_iast):
ch4, c2h6 = load_iast
# IAST CHECKS
# Raises error components
with pytest.raises(ParameterError):
pygaps.iast([ch4], [0.1])
# Raises error different dimensions
with pytest.raises(ParameterError):
pygaps.iast([ch4, c2h6], [0.1])
# REVERSE IAST CHECKS
# Raises error components
with pytest.raises(ParameterError):
pygaps.reverse_iast([ch4], [0.1], 2)
# Raises error different dimensions
with pytest.raises(ParameterError):
pygaps.reverse_iast([ch4, c2h6], [0.1], 2)
# Raises error sum not adds to one
with pytest.raises(ParameterError):
pygaps.reverse_iast([ch4, c2h6], [0.1, 0.4], 2)
# VLE CHECKS
# Raises error components
with pytest.raises(ParameterError):
pygaps.iast_binary_vle([ch4], 1)
# SVP CHECKS
# Raises error components
with pytest.raises(ParameterError):
pygaps.iast_binary_svp([ch4], [0.1], [1, 2])
# Raises error not adds to one
with pytest.raises(ParameterError):
pygaps.iast_binary_svp([ch4, c2h6], [0.1, 0.4], [1, 2])
def test_reverse_iast_verbose(self, load_iast):
"""Test verbosity."""
pygaps.reverse_iast(load_iast, [0.23064, 0.76936], 1, verbose=True)