class TestThermoJsonOutput(unittest.TestCase):
def setUp(self):
fake_csv_file = StringIO(CSV_DATA)
csv_reader = csv.DictReader(fake_csv_file)
self.fake_thermo_csv = PsuedoisomerTableThermodynamics()
self.fake_thermo_csv = PsuedoisomerTableThermodynamics._FromDictReader(
csv_reader, self.fake_thermo_csv, warn_for_conflicting_refs=False)
db = SqliteDatabase(PUBLIC_DB_FNAME)
db_reader = db.DictReader('fake_pseudoisomers')
self.fake_thermo_db = PsuedoisomerTableThermodynamics()
self.fake_thermo_db = PsuedoisomerTableThermodynamics._FromDictReader(
db_reader, self.fake_thermo_db, warn_for_conflicting_refs=False)
def testGetJsonDictionary(self):
json_list = [
self.fake_thermo_csv.GetJSONDictionary(),
self.fake_thermo_db.GetJSONDictionary()
]
for json_data in json_list:
self.assertEqual(json_data[0]['cid'], 1)
self.assertEqual(json_data[0]['source'], 'Alberty (2003)')
self.assertEqual(json_data[0]['inchi'], 'InChI=1S/H2O/h1H2')
self.assertEqual(json_data[0]['num_electrons'], 10)
self.assertAlmostEqual(json_data[0]['species'][0]['dG0_f'],
-237.19,
places=5)
self.assertEqual(json_data[1]['cid'], 2)
self.assertEqual(json_data[1]['source'], 'Alberty (2003)')
self.assertEqual(
json_data[1]['inchi'],
'InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1'
)
self.assertEqual(json_data[1]['num_electrons'], 260)
self.assertEqual(json_data[1]['species'][0]['nH'], 12)
self.assertEqual(json_data[1]['species'][0]['nMg'], 0)
self.assertEqual(json_data[1]['species'][0]['z'], -4)
self.assertAlmostEqual(json_data[1]['species'][0]['dG0_f'],
-2768.1,
places=5)
self.assertEqual(json_data[1]['species'][1]['nH'], 12)
self.assertEqual(json_data[1]['species'][1]['nMg'], 1)
self.assertEqual(json_data[1]['species'][1]['z'], -2)
self.assertAlmostEqual(json_data[1]['species'][1]['dG0_f'],
-3258.7,
places=5)
self.assertEqual(json_data[2]['cid'], 7)
self.assertEqual(json_data[2]['source'], 'Alberty (2003)')
self.assertEqual(json_data[2]['inchi'], 'InChI=1S/O2/c1-2')
self.assertEqual(json_data[2]['num_electrons'], 16)
self.assertAlmostEqual(json_data[2]['species'][0]['dG0_f'],
16.4,
places=5)
