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import unittest
import xraylib
class TestCompoundParser(unittest.TestCase):
def test_good_compounds(self):
self.assertIsInstance(xraylib.CompoundParser("C19H29COOH"), dict)
self.assertIsInstance(xraylib.CompoundParser("C12H10"), dict)
self.assertIsInstance(xraylib.CompoundParser("C12H6O2"), dict)
self.assertIsInstance(xraylib.CompoundParser("C6H5Br"), dict)
self.assertIsInstance(xraylib.CompoundParser("C3H4OH(COOH)3"), dict)
self.assertIsInstance(xraylib.CompoundParser("HOCH2CH2OH"), dict)
self.assertIsInstance(xraylib.CompoundParser("C5H11NO2"), dict)
self.assertIsInstance(xraylib.CompoundParser("CH3CH(CH3)CH3"), dict)
self.assertIsInstance(xraylib.CompoundParser("NH2CH(C4H5N2)COOH"), dict)
self.assertIsInstance(xraylib.CompoundParser("H2O"), dict)
self.assertIsInstance(xraylib.CompoundParser("Ca5(PO4)3F"), dict)
self.assertIsInstance(xraylib.CompoundParser("Ca5(PO4)3OH"), dict)
self.assertIsInstance(xraylib.CompoundParser("Ca5.522(PO4.48)3OH"), dict)
self.assertIsInstance(xraylib.CompoundParser("Ca5.522(PO.448)3OH"), dict)
def test_bad_compounds(self):
with self.assertRaises(ValueError):
xraylib.CompoundParser("CuI2ww")
with self.assertRaises(ValueError):
xraylib.CompoundParser("0C")
with self.assertRaises(ValueError):
xraylib.CompoundParser("2O")
with self.assertRaises(ValueError):
xraylib.CompoundParser("13Li")
with self.assertRaises(ValueError):
xraylib.CompoundParser("2(NO3)")
with self.assertRaises(ValueError):
xraylib.CompoundParser("H(2)")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Ba(12)")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Cr(5)3")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Pb(13)2")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Au(22)11")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Au11(H3PO4)2)")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Au11(H3PO4))2")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Au(11(H3PO4))2")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Ca5.522(PO.44.8)3OH")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Ba[12]")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Auu1")
with self.assertRaises(ValueError):
xraylib.CompoundParser("AuL1")
with self.assertRaises(ValueError):
xraylib.CompoundParser(None)
with self.assertRaises(ValueError):
xraylib.CompoundParser(" ")
with self.assertRaises(ValueError):
xraylib.CompoundParser("\t")
with self.assertRaises(ValueError):
xraylib.CompoundParser("\n")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Au L1")
with self.assertRaises(ValueError):
xraylib.CompoundParser("Au\tFe")
with self.assertRaises(TypeError):
xraylib.CompoundParser(26)
def test_H2SO4(self):
cd = xraylib.CompoundParser('H2SO4')
self.assertEqual(cd['nElements'], 3)
self.assertEqual(cd['molarMass'], 98.09)
self.assertEqual(cd['nAtomsAll'], 7.0)
self.assertEqual(cd['Elements'], (1, 8, 16))
self.assertAlmostEqual(cd['massFractions'], (0.02059333265368539, 0.6524620246712203, 0.32694464267509427))
self.assertAlmostEqual(cd['nAtoms'], (2.0, 4.0, 1.0))
class TestSymbolToAtomicNumber(unittest.TestCase):
def test_Fe(self):
self.assertEqual(xraylib.SymbolToAtomicNumber('Fe'), 26)
def test_bad_symbol(self):
with self.assertRaises(ValueError):
xraylib.SymbolToAtomicNumber('Uu')
def test_bad_type(self):
with self.assertRaises(TypeError):
xraylib.SymbolToAtomicNumber(26)
with self.assertRaises(ValueError):
xraylib.SymbolToAtomicNumber(None)
class TestAtomicNumberToSymbol(unittest.TestCase):
def test_Fe(self):
self.assertEqual(xraylib.AtomicNumberToSymbol(26), 'Fe')
def test_bad_symbol(self):
with self.assertRaises(ValueError):
xraylib.AtomicNumberToSymbol(-2)
with self.assertRaises(ValueError):
xraylib.AtomicNumberToSymbol(108)
def test_bad_type(self):
with self.assertRaises(TypeError):
xraylib.AtomicNumberToSymbol("26")
with self.assertRaises(TypeError):
xraylib.AtomicNumberToSymbol("Fe")
with self.assertRaises(TypeError):
xraylib.AtomicNumberToSymbol(None)
class TestCrossValidation(unittest.TestCase):
def test(self):
for Z in range(1, 108):
symbol = xraylib.AtomicNumberToSymbol(Z)
self.assertEqual(xraylib.SymbolToAtomicNumber(symbol), Z)
if __name__ == '__main__':
unittest.main(verbosity=2)
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