def testMakeFromDct(self): if IGNORE_TEST: return config.setConfiguration(TEST_CFG_FILE) config_dct = config.getConfiguration() dct = config_dct[cn.CFG_MOIETY_STRUCTURE] mss1 = MoietyStoichiometry.makeFromDct(dct["ATP"]) mss2 = [MoietyStoichiometry("A", 1), MoietyStoichiometry("P", 3)] self.assertTrue(all([m1.isEqual(m2) for m1, m2 in zip(mss1, mss2)]))
def testGetMoietys(self): if IGNORE_TEST: return m_s1 = MoietyStoichiometry(Moiety(MOIETY_NAME1), NUM1) m_s2 = MoietyStoichiometry(MOIETY_NAME2, NUM2) m_s3 = MoietyStoichiometry(MOIETY_NAME1, NUM2) molecule = Molecule(str(m_s1)) molecule = molecule.append(Moiety(str(m_s2))) moietys = molecule.getMoietys() expected = [Moiety(MOIETY_NAME1), Moiety(MOIETY_NAME2)] for moiety in moietys: self.assertTrue(any([moiety.isEqual(e) for e in expected]))
def testCountMoietys(self): if IGNORE_TEST: return moiety_stoich = MoietyStoichiometry(Molecule(MOIETY_NAME1), NUM1) mole_stoich = MoleculeStoichiometry(Molecule(str(moiety_stoich)), NUM2) df = mole_stoich.countMoietys() self.assertEqual(df.columns.tolist(), [cn.VALUE]) expected = NUM1 * NUM2 trues = [expected == n for n in df[cn.VALUE]]
def testExtractMoietyStoichiometrys(self): if IGNORE_TEST: return for expected, strings in MOLECULE_STOICHIOMETRY_STGS.items(): moietys = list(set([e[0] for e in expected])) moietys.sort() m_ss = [MoietyStoichiometry(m, 1) for m in moietys] for stg in strings: result = Molecule.getMoietyStoichiometrys(stg) trues = [x.isEqual(y) for x, y in zip(result, m_ss)] self.assertTrue(all(trues))
def testExtractMoietyStoichiometrys(self): if IGNORE_TEST: return moiety_stoich = MoietyStoichiometry(Molecule(MOIETY_NAME1), NUM1) mole_stoich = MoleculeStoichiometry(Molecule(str(moiety_stoich)), NUM2)
def testStoichiometry(self): moiety_stoichiometry = MoietyStoichiometry(Moiety(MOIETY_NAME1), NUM1) self.assertEqual(moiety_stoichiometry.moiety.name, MOIETY_NAME1) self.assertEqual(moiety_stoichiometry.stoichiometry, NUM1)