def test_init_formula(self):
"""Return right fields"""
isotopes = ip.IsotopeInfo(self.isotopes_file)
formula = {"C": 21, "H": 28, "N": 7, "O": 14, "P": 2}
charge = 1
ins = ip.MoleculeInfo(formula, charge, isotopes)
self.assertIsInstance(ins, ip.MoleculeInfo)
def test_get_isotopes_from_elements(self):
"""Correct list of isotopes."""
iso = ip.IsotopeInfo(self.isotopes_file)
ele = ["C", "O", "H"]
res = iso.get_isotopes_from_elements(ele)
res_corr = ["C12", "C13", "O16", "O17", "O18", "H01", "H02"]
self.assertListEqual(res, res_corr)
def test_eq_false_type(self):
"""Test __eq__ for different types."""
molecule = ip.MoleculeInfo.get_molecule_info(
molecule_name="Test1",
molecules_file=self.molecules_file,
isotopes_file=self.isotopes_file,
)
iso = ip.IsotopeInfo(self.isotopes_file)
self.assertFalse(molecule == iso)
def test_eq_false_type(self):
"""Test __eq__ for differnt types."""
data = {"C13": 2, "O18": 3, "H02": 2}
label = ip.Label(data, self.molecule_info)
iso = ip.IsotopeInfo(self.isotopes_file)
self.assertFalse(label == iso)
def test_eq_false_type(self):
"""Test __eq__ for differnt types."""
iso = ip.IsotopeInfo(self.isotopes_file)
other = {}
self.assertFalse(iso == other)
def test_eq_false(self):
"""Test __eq__ for different IsotopeInfo Instance."""
isotopes_file2 = Path("tests/test_isotopes2.csv")
iso1 = ip.IsotopeInfo(self.isotopes_file)
iso2 = ip.IsotopeInfo(isotopes_file2)
self.assertFalse(iso1 == iso2)
def test_eq_true(self):
"""Test __eq__ for same IsotopeInfo Instance."""
iso1 = ip.IsotopeInfo(self.isotopes_file)
iso2 = ip.IsotopeInfo(self.isotopes_file)
self.assertTrue(iso1 == iso2)
def test_init_attributes_type(self):
"""Type of instance attributes."""
instance = ip.IsotopeInfo(self.isotopes_file)
self.assertIsInstance(instance.abundance, pandas.Series)
self.assertIsInstance(instance.isotopes_file, Path)
self.assertIsInstance(instance.isotope_mass_series, pandas.Series)
