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_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_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_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_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_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_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 calc_formula(f, charge, neutral=False):
formula = {}
for e, value in iteritems(f):
if e != Atom('H') or charge is None or not neutral:
formula[e] = value
else:
formula[e] = value - charge # No. of H in neutral stat
return formula
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_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_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_atom_equals(self):
a1 = Atom('H')
a2 = Atom('Zn')
self.assertEqual(a1, a1)
self.assertNotEqual(a1, a2)
def test_formula_not_equals_other_with_different_number(self):
f = Formula({Atom('Au'): 1})
self.assertNotEqual(f, Formula({Atom('Au'): 2}))
def test_atom_to_string(self):
a = Atom('C')
self.assertEqual(str(a), 'C')
def test_atom_symbol_wide(self):
a = Atom('Zn')
self.assertEqual(a.symbol, 'Zn')
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_contains(self):
f = Formula({Atom('H'): 12, Atom('C'): 6, Atom('O'): 6})
self.assertIn(Atom('C'), f)
self.assertNotIn(Atom('Ag'), f)
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_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_merge_formulas_that_cancel_out(self):
f = Formula({Atom('H'): 3}) | Formula({Atom('H'): -3})
self.assertEqual(f, Formula())
def test_formula_parse_with_wide_element(self):
f = Formula.parse('ZnO')
self.assertEqual(f, Formula({Atom('Zn'): 1, Atom('O'): 1}))
def test_atom_symbol(self):
a = Atom('H')
self.assertEqual(a.symbol, 'H')
def test_atom_equals(self):
a1 = Atom('H')
self.assertEqual(a1, Atom.H)
self.assertNotEqual(a1, Atom.Zn)
def test_atom_symbol_non_standard(self):
a = Atom('X')
self.assertEqual(a.symbol, 'X')
def test_formula_not_equals_other_with_distinct_elements(self):
f = Formula({Atom('Au'): 1})
self.assertNotEqual(f, Formula({Atom('Ag'): 1}))
def test_atom_repr(self):
a = Atom('Si')
self.assertEqual(repr(a), "Atom('Si')")
def test_formula_to_string(self):
f = Formula({Atom('H'): 12, Atom('C'): 6, Atom('O'): 6})
self.assertEqual(str(f), 'C6H12O6')
def test_atom_ordered(self):
a1 = Atom('H')
a2 = Atom('C')
a3 = Atom('Zn')
self.assertGreater(a1, a2)
self.assertLess(a1, a3)
def test_formula_equals_other_formula(self):
f = Formula({Atom('H'): 2, Atom('O'): 1})
self.assertEqual(f, Formula({Atom('O'): 1, Atom('H'): 2}))
