def test_formula_flattened(self):
f = Formula({
Atom('C'):
1,
Atom('H'):
3,
Formula({
Atom('C'): 1,
Atom('H'): 2
}):
14,
Formula({
Atom('C'): 1,
Atom('O'): 1,
Formula({
Atom('H'): 1,
Atom('O'): 1
}): 1
}):
1
})
self.assertEqual(f.flattened(),
Formula({
Atom('C'): 16,
Atom('H'): 32,
Atom('O'): 2
}))
def test_formula_flattened(self):
f = Formula({
Atom.C:
1,
Atom.H:
3,
Formula({
Atom.C: 1,
Atom.H: 2
}):
14,
Formula({
Atom.C: 1,
Atom.O: 1,
Formula({
Atom.H: 1,
Atom.O: 1
}): 1
}):
1
})
self.assertEqual(f.flattened(),
Formula({
Atom.C: 16,
Atom.H: 32,
Atom.O: 2
}))
def test_formula_balance_subgroups_cancel_out(self):
f1, f2 = Formula.balance(Formula.parse('H2(CH2)n'),
Formula.parse('CH3O(CH2)n'))
self.assertEqual(f1, Formula({
Atom('C'): 1,
Atom('H'): 1,
Atom('O'): 1
}))
self.assertEqual(f2, Formula())
def test_formula_to_string_with_group(self):
f = Formula({
Atom.C: 1,
Atom.H: 3,
Formula({Atom.C: 1, Atom.H: 2}): 14,
Formula({
Atom.C: 1, Atom.O: 1,
Formula({Atom.H: 1, Atom.O: 1}): 1
}): 1
})
def test_formula_parse_with_wide_counted_subgroup(self):
f = Formula.parse('C2(CH)10NO2')
self.assertEqual(
f,
Formula({
Atom.C: 2,
Atom.N: 1,
Atom.O: 2,
Formula({
Atom.C: 1,
Atom.H: 1
}): 10
}))
def test_formula_parse_with_two_identical_counted_subgroups(self):
f = Formula.parse('C2H6O2(CH)2(CH)2')
self.assertEqual(
f,
Formula({
Atom.C: 2,
Atom.H: 6,
Atom.O: 2,
Formula({
Atom.C: 1,
Atom.H: 1
}): 4
}))
def test_formula_parse_with_implicitly_counted_subgroup(self):
f = Formula.parse('C2H6O2(CH)')
self.assertEqual(
f,
Formula({
Atom.C: 2,
Atom.H: 6,
Atom.O: 2,
Formula({
Atom.C: 1,
Atom.H: 1
}): 1
}))
def test_formula_merge_same_formulas_with_same_atoms(self):
f = Formula({
Atom('H'): 2,
Atom('O'): 1
}) | Formula({
Atom('N'): 1,
Atom('O'): 2
})
self.assertEqual(f, Formula({
Atom('H'): 2,
Atom('N'): 1,
Atom('O'): 3
}))
def test_formula_parse_with_wide_counted_subgroup(self):
f = Formula.parse('C2(CH)10NO2')
self.assertEqual(
f,
Formula({
Atom('C'): 2,
Atom('N'): 1,
Atom('O'): 2,
Formula({
Atom('C'): 1,
Atom('H'): 1
}): 10
}))
def test_formula_parse_with_counted_subgroup(self):
f = Formula.parse('C2H6O2(CH)2')
self.assertEqual(
f,
Formula({
Atom('C'): 2,
Atom('H'): 6,
Atom('O'): 2,
Formula({
Atom('C'): 1,
Atom('H'): 1
}): 2
}))
def test_formula_parse_with_wide_count(self):
f = Formula.parse('C6H10O2')
self.assertEqual(f, Formula({
Atom('C'): 6,
Atom('H'): 10,
Atom('O'): 2
}))
def test_formula_items(self):
f = Formula({Atom.H: 12, Atom.C: 6, Atom.O: 6})
self.assertEqual(dict(f.items()), {
Atom.C: 6,
Atom.H: 12,
Atom.O: 6
})
def test_formula_items(self):
f = Formula({Atom('H'): 12, Atom('C'): 6, Atom('O'): 6})
self.assertEqual(dict(f.items()), {
Atom('C'): 6,
Atom('H'): 12,
Atom('O'): 6
})
def test_formula_parse_with_implicit_digit(self):
f = Formula.parse('C2H5NO2')
self.assertEqual(f,
Formula({
Atom.C: 2,
Atom.H: 5,
Atom.N: 1,
Atom.O: 2
}))
def test_formula_parse_with_implicit_digit(self):
f = Formula.parse('C2H5NO2')
self.assertEqual(
f, Formula({
Atom('C'): 2,
Atom('H'): 5,
Atom('N'): 1,
Atom('O'): 2
}))
def test_formula_parse_with_radical(self):
f = Formula.parse('C2H4NO2R')
self.assertEqual(
f,
Formula({
Atom('C'): 2,
Atom('H'): 4,
Atom('N'): 1,
Atom('O'): 2,
Radical('R'): 1
}))
def test_formula_parse_with_numbered_radical(self):
f = Formula.parse('C2H4NO2(R1)')
self.assertEqual(
f,
Formula({
Atom.C: 2,
Atom.H: 4,
Atom.N: 1,
Atom.O: 2,
Radical('R1'): 1
}))
def test_formula_to_string_with_group(self):
f = Formula({
Atom('C'):
1,
Atom('H'):
3,
Formula({
Atom('C'): 1,
Atom('H'): 2
}):
14,
Formula({
Atom('C'): 1,
Atom('O'): 1,
Formula({
Atom('H'): 1,
Atom('O'): 1
}): 1
}):
1
})
def test_formula_merge_formulas_that_cancel_out(self):
f = Formula({Atom.H: 3}) | Formula({Atom.H: -3})
self.assertEqual(f, Formula())
def test_formula_merge_same_formulas_with_same_atoms(self):
f = Formula({Atom.H: 2, Atom.O: 1}) | Formula({Atom.N: 1, Atom.O: 2})
self.assertEqual(f, Formula({Atom.H: 2, Atom.N: 1, Atom.O: 3}))
def test_merge_formula_element_to_self(self):
e1 = FormulaElement()
self.assertEqual(e1 | e1, Formula({e1: 2}))
def test_merge_formula_elements(self):
e1 = FormulaElement()
e2 = FormulaElement()
self.assertEqual(e1 | e2, Formula({e1: 1, e2: 1}))
def test_formula_parse_with_wide_count(self):
f = Formula.parse('C6H10O2')
self.assertEqual(f, Formula({Atom.C: 6, Atom.H: 10, Atom.O: 2}))
def test_formula_parse_with_wide_element(self):
f = Formula.parse('ZnO')
self.assertEqual(f, Formula({Atom.Zn: 1, Atom.O: 1}))
def test_formula_parse_with_implicit_final_digit(self):
f = Formula.parse('H2O')
self.assertEqual(f, Formula({Atom.H: 2, Atom.O: 1}))
def test_formula_balance_missing_on_both_sides(self):
f1, f2 = Formula.balance(
Formula.parse('C3H6OH'), Formula.parse('CH6O2'))
self.assertEqual(f1, Formula({Atom.O: 1}))
self.assertEqual(f2, Formula({Atom.C: 2, Atom.H: 1}))
def test_formula_balance_missing_on_one_side(self):
f1, f2 = Formula.balance(Formula.parse('H2O'), Formula.parse('OH'))
self.assertEqual(f1, Formula())
self.assertEqual(f2, Formula({Atom.H: 1}))
def test_formula_to_string(self):
f = Formula({Atom.H: 12, Atom.C: 6, Atom.O: 6})
self.assertEqual(str(f), 'C6H12O6')
def test_formula_length(self):
f = Formula({Atom.H: 12, Atom.C: 6, Atom.O: 6})
self.assertEqual(len(f), 3)
def test_formula_getitem_not_found(self):
f = Formula({Atom.H: 12, Atom.C: 6, Atom.O: 6})
with self.assertRaises(KeyError):
f[Atom.Au]
