def validate(self, input, pos):
state, input, pos = super().validate(input, pos)
if state == QtGui.QValidator.Invalid:
return state, input, pos
try:
from_formula(input)
except:
return QtGui.QValidator.Intermediate, input, pos
return QtGui.QValidator.Acceptable, input, pos
def from_formula(cls, formula, density_kg_per_m3=None, color=None):
"""
Returns the material for the specified formula.
:arg formula: formula of a molecule (e.g. ``Al2O3``)
:type formula: :class:`str`
"""
composition = from_formula(formula)
return cls(formula, composition, density_kg_per_m3, color=color)
def testfrom_formula(self):
weightFractionAl = 0.21358626371988801
weightFractionNa = 0.27298103136883051
weightFractionB = 0.51343270491128157
comp = from_formula('Al2Na3B12')
self.assertAlmostEqual(weightFractionAl, comp[13], 4)
self.assertAlmostEqual(weightFractionNa, comp[11], 4)
self.assertAlmostEqual(weightFractionB, comp[5], 4)
comp = from_formula('Al 2 Na 3 B 12')
self.assertAlmostEqual(weightFractionAl, comp[13], 4)
self.assertAlmostEqual(weightFractionNa, comp[11], 4)
self.assertAlmostEqual(weightFractionB, comp[5], 4)
comp = from_formula('Al2 Na3 B12')
self.assertAlmostEqual(weightFractionAl, comp[13], 4)
self.assertAlmostEqual(weightFractionNa, comp[11], 4)
self.assertAlmostEqual(weightFractionB, comp[5], 4)
self.assertRaises(Exception, from_formula, 'Aq2 Na3 B12')
comp = from_formula('Al2')
self.assertAlmostEqual(1.0, comp[13], 4)
def test_composition_from_formula_normalize():
comp = from_formula("Al2")
assert comp[13] == pytest.approx(1.0, abs=1e-4)
def test_composition_from_formula_invalid_atomicnumber():
with pytest.raises(Exception):
from_formula("Aq2 Na3 B12")
def test_composition_from_formula(formula):
comp = from_formula(formula)
assert comp[13] == pytest.approx(0.21358626371988801, abs=1e-4)
assert comp[11] == pytest.approx(0.27298103136883051, abs=1e-4)
assert comp[5] == pytest.approx(0.51343270491128157, abs=1e-4)
def _on_formula_changed(self):
try:
composition = from_formula(self.field_formula.formula())
except:
composition = {}
self.field_density.setComposition(composition)
