def test_packing_fraction(self):
builder = MaterialBuilder().setName(NAME).setFormula(FORMULA)
# setting nothing should be an error
try:
material = builder.build()
raise AssertionError('Should throw an exception')
except RuntimeError as e:
assert 'number density' in str(e)
builder = MaterialBuilder().setName(NAME).setFormula(FORMULA).setNumberDensity(NUMBER_DENSITY)
# only with number density
material = builder.build()
self.assertEqual(material.name(), NAME)
self.assertEqual(material.numberDensity, material.numberDensityEffective)
self.assertEqual(material.packingFraction, 1.0)
self.assertEqual(material.numberDensity, NUMBER_DENSITY)
# with number density and packing fraction
material = builder.setPackingFraction(0.5).build()
self.assertEqual(material.name(), NAME)
self.assertEqual(material.numberDensity, NUMBER_DENSITY)
self.assertEqual(material.numberDensityEffective, NUMBER_DENSITY * 0.5)
self.assertEqual(material.packingFraction, 0.5)
# start a brand new material builder
builder = MaterialBuilder().setName(NAME).setFormula(FORMULA).setMassDensity(MASS_DENSITY)
# only with mass density
material = builder.build()
self.assertEqual(material.name(), NAME)
self.assertEqual(material.numberDensity, material.numberDensityEffective)
self.assertEqual(material.packingFraction, 1.0)
self.assertAlmostEqual(material.numberDensityEffective, NUMBER_DENSITY * PACKING_OBS, delta=1e-4)
# with mass density and number density
material = builder.setNumberDensity(NUMBER_DENSITY).build()
self.assertEqual(material.name(), NAME)
self.assertEqual(material.numberDensity, NUMBER_DENSITY)
self.assertAlmostEqual(material.numberDensityEffective, NUMBER_DENSITY * PACKING_OBS, delta=1e-4)
self.assertAlmostEqual(material.packingFraction, PACKING_OBS, delta=1e-4)
# setting all 3 should be an error
try:
material = builder.setPackingFraction(0.5).setNumberDensity(NUMBER_DENSITY).setMassDensity(MASS_DENSITY).build()
raise AssertionError('Should throw an exception')
except RuntimeError as e:
assert 'number density' in str(e)
def test_number_density_units(self):
builder = MaterialBuilder()
builder.setName('Bizarre oxide').setFormula('Al2 O3').setNumberDensity(
0.23)
builder.setNumberDensityUnit(NumberDensityUnit.FormulaUnits)
material = builder.build()
self.assertEqual(material.numberDensity, 0.23 * (2. + 3.))
def test_number_density_units(self):
builder = MaterialBuilder()
builder.setName(NAME).setFormula(FORMULA).setNumberDensity(NUMBER_DENSITY)
builder.setNumberDensityUnit(NumberDensityUnit.FormulaUnits)
material = builder.build()
self.assertEqual(material.numberDensity, NUMBER_DENSITY * (2. + 3.))
self.assertEqual(material.numberDensityEffective, NUMBER_DENSITY * (2. + 3.))
self.assertEqual(material.packingFraction, 1.)
def test_number_density_units(self):
builder = MaterialBuilder()
builder.setName('Bizarre oxide').setFormula('Al2 O3').setNumberDensity(0.23)
builder.setNumberDensityUnit(NumberDensityUnit.FormulaUnits)
material = builder.build()
self.assertEqual(material.numberDensity, 0.23 * (2. + 3.))