def test_chem_comp(self):
"""Test ChemComp class"""
cc1 = ihm.ChemComp(id='GLY', code='G', code_canonical='G')
self.assertEqual(cc1.id, 'GLY')
self.assertEqual(cc1.code, 'G')
self.assertEqual(cc1.code_canonical, 'G')
self.assertEqual(cc1.type, 'other')
self.assertIsNone(cc1.formula)
self.assertIsNone(cc1.formula_weight)
cc2 = ihm.ChemComp(id='GLY', code='G', code_canonical='G')
cc3 = ihm.ChemComp(id='G', code='G', code_canonical='G')
self.assertEqual(cc1, cc2)
self.assertEqual(hash(cc1), hash(cc2))
self.assertNotEqual(cc1, cc3)
def test_chem_comp_weight(self):
"""Test ChemComp.formula_weight"""
# No formula
cc = ihm.ChemComp('X', 'X', 'X', formula=None)
self.assertIsNone(cc.formula_weight)
# Bad formula
cc = ihm.ChemComp('X', 'X', 'X', formula='C90H')
self.assertRaises(ValueError, lambda x: x.formula_weight, cc)
# Formula with unknown element
cc = ihm.ChemComp('X', 'X', 'X', formula='C5 Y')
self.assertIsNone(cc.formula_weight)
# Formula with known elements and no charge
cc = ihm.ChemComp('X', 'X', 'X', formula='C6 H12 P')
self.assertAlmostEqual(cc.formula_weight, 115.136, places=2)
# Formula with known elements and formal charge
cc = ihm.ChemComp('X', 'X', 'X', formula='C6 H12 P 1')
self.assertAlmostEqual(cc.formula_weight, 115.136, places=2)