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added ValueError for unknown densities #2775

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merged 3 commits into from Aug 25, 2021
Merged

added ValueError for unknown densities #2775

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c5f33cb
added ValueError for unknown densities
adriente Jun 23, 2021
050fb44
Add test
adriente Aug 25, 2021
fcf0fe8
Add entry to changelog
adriente Aug 25, 2021
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30 changes: 17 additions & 13 deletions hyperspy/misc/material.py
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Expand Up @@ -218,19 +218,23 @@ def _density_of_mixture(weight_percent,
[elements_db[element]['Physical_properties']['density (g/cm^3)']
for element in elements])
sum_densities = np.zeros_like(weight_percent, dtype='float')
if mean == 'harmonic':
for i, weight in enumerate(weight_percent):
sum_densities[i] = weight / densities[i]
sum_densities = sum_densities.sum(axis=0)
density = np.sum(weight_percent, axis=0) / sum_densities
return np.where(sum_densities == 0.0, 0.0, density)
elif mean == 'weighted':
for i, weight in enumerate(weight_percent):
sum_densities[i] = weight * densities[i]
sum_densities = sum_densities.sum(axis=0)
sum_weight = np.sum(weight_percent, axis=0)
density = sum_densities / sum_weight
return np.where(sum_weight == 0.0, 0.0, density)
try :
if mean == 'harmonic':
for i, weight in enumerate(weight_percent):
sum_densities[i] = weight / densities[i]
sum_densities = sum_densities.sum(axis=0)
density = np.sum(weight_percent, axis=0) / sum_densities
return np.where(sum_densities == 0.0, 0.0, density)
elif mean == 'weighted':
for i, weight in enumerate(weight_percent):
sum_densities[i] = weight * densities[i]
sum_densities = sum_densities.sum(axis=0)
sum_weight = np.sum(weight_percent, axis=0)
density = sum_densities / sum_weight
return np.where(sum_weight == 0.0, 0.0, density)
except TypeError :
raise ValueError(
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A test is needed to cover this case, you can simply add your example from #2775 in

hyperspy/hyperspy/tests/utils/test_material.py

Line 58 in 2ddc359

def test_density_of_mixture():
.

'The density of one of the elements is unknown (Probably At or Fr).')


def density_of_mixture(weight_percent,
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