def calc(self):
value = self.entry_data.get()
try:
self.sub = Substance(value)
self.label_data.set(
f'{str(self.sub)}\n{self.sub.mass}u\n{repr(self.sub.composition)}'
)
except ValueError as e:
self.error_show(e)
def test_unknown_element():
with pytest.raises(ValueError):
sub = Substance('A3')
def test_brackets_fail_1():
with pytest.raises(ValueError):
sub = Substance('Ti[(CH3])2')
def test_nested_brackets():
sub = Substance('TiCl2[(CH3)2PCH2CH2P(CH3)2]2')
assert sub.composition == {'Ti': 1, 'Cl': 2, 'C': 12, 'H': 32, 'P': 4}
def test_two_single_brackets():
sub = Substance('Fe(H2O)4(OH)2')
assert sub.composition == {'Fe': 1, 'O': 6, 'H': 10}
def test_single_brackets_2():
sub = Substance('PtCl2(NH3)2')
assert sub.composition == {'Pt': 1, 'Cl': 2, 'N': 2, 'H': 6}
def test_single_brackets_1():
sub = Substance('Ba(OH)2')
assert sub.composition == {'Ba': 1, 'O': 2, 'H': 2}
def test_garbage():
with pytest.raises(ValueError):
sub = Substance('()12')
def test_one_char_symbol():
sub = Substance('O')
assert sub.composition == {'O': 1}
assert sub.mass == 15.999
def test_soda():
sub = Substance('Na2CO3')
assert sub.composition == {'Na': 2, 'C': 1, 'O': 3}
def test_salt():
sub = Substance('NaCl')
assert sub.composition == {'Na': 1, 'Cl': 1}
def test_carbon_dioxide():
sub = Substance('CO2')
assert sub.composition == {'C': 1, 'O': 2}
def test_water():
sub = Substance('H2O')
assert sub.composition == {'H': 2, 'O': 1}
assert sub.mass == 18.015
def test_one_char_symbol_with_index():
sub = Substance('O3')
assert sub.composition == {'O': 3}
assert sub.mass == 47.997
def test_two_chars_symbol():
sub = Substance('He')
assert sub.composition == {'He': 1}
assert sub.mass == pytest.approx(4.0026, 3)
def test_lowercase():
with pytest.raises(ValueError):
sub = Substance('H2Clo')
def test_spread_atom():
sub = Substance('C2H5OH')
assert sub.composition == {'C': 2, 'H': 6, 'O': 1}
def test_empty_string():
with pytest.raises(ValueError):
sub = Substance('')