def test_parse_symbol(self):
"""
Test the _parse_symbol function with several potentially
problematic examples of symbols and labels.
"""
test_cases = {
"MgT": "Mg",
"MgT1": "Mg",
"H(46A)": "H",
"O(M)": "O",
"N(Am)": "N",
"H1N2a": "H",
"CO(1)": "Co",
"Wat1": "O",
"MgM2A": "Mg",
"CaX": "Ca",
"X1": "X",
"X": "X",
"OA1": "O",
"NaA2": "Na",
"O-H2": "O",
"OD2": "O",
"OW": "O",
"SiT": "Si",
"SiTet": "Si",
"Na-Int": "Na",
"CaD1": "Ca",
"KAm": "K",
"D+1": "D",
"D": "D",
"D1-": "D",
"D4": "D",
"D0": "D",
"NH": "Nh",
"NH2": "Nh",
"NH3": "Nh",
"SH": "S",
}
for e in Element:
name = e.name
test_cases[name] = name
if len(name) == 2:
test_cases[name.upper()] = name
test_cases[name.upper() + str(1)] = name
test_cases[name.upper() + "A"] = name
test_cases[name + str(1)] = name
test_cases[name + str(2)] = name
test_cases[name + str(3)] = name
test_cases[name + str(1) + "A"] = name
special = {"Hw": "H", "Ow": "O", "Wat": "O", "wat": "O", "OH": "", "OH2": ""}
test_cases.update(special)
with warnings.catch_warnings():
warnings.simplefilter("ignore")
parser = CifParser(self.TEST_FILES_DIR / "LiFePO4.cif")
for sym, expected_symbol in test_cases.items():
self.assertEqual(parser._parse_symbol(sym), expected_symbol)
def test_parse_symbol(self):
"""
Test the _parse_symbol function with several potentially
problematic examples of symbols and labels.
"""
test_cases = {
"MgT": "Mg",
"MgT1": "Mg",
"H(46A)": "H",
"O(M)": "O",
"N(Am)": "N",
"H1N2a": "H",
"CO(1)": "Co",
"Wat1": "O",
"MgM2A": "Mg",
"CaX": "Ca",
"X1": "X",
"X": "X",
"OA1": "O",
"NaA2": "Na",
"O-H2": "O",
"OD2": "O",
"OW": "O",
"SiT": "Si",
"SiTet": "Si",
"Na-Int": "Na",
"CaD1": "Ca",
"KAm": "K",
"D+1": "D",
"D": "D",
"D1-": "D",
"D4": "D",
"D0": "D",
"NH": "N",
"NH2": "N",
"NH3": "N",
"SH": "S"
}
for e in Element:
name = e.name
test_cases[name] = name
if len(name) == 2:
test_cases[name.upper()] = name
test_cases[name.upper() + str(1)] = name
test_cases[name.upper() + "A"] = name
test_cases[name + str(1)] = name
test_cases[name + str(2)] = name
test_cases[name + str(3)] = name
test_cases[name + str(1) + "A"] = name
special = {"Hw": "H", "Ow": "O", "Wat": "O",
"wat": "O", "OH": "", "OH2": ""}
test_cases.update(special)
with warnings.catch_warnings():
warnings.simplefilter("ignore")
parser = CifParser(self.TEST_FILES_DIR / 'LiFePO4.cif')
for sym, expected_symbol in test_cases.items():
self.assertEqual(parser._parse_symbol(sym), expected_symbol)
