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specmicp/tests/cython/database.py
eb7779e20fdfyaml/safe

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database.py
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#!/usr/bin/env python
import unittest as ut
import sys
lib_directory="@python_module_path@"
database_path=b"@database_path@"
sys.path.insert(0, lib_directory)
import specmicp.database as database
class TestDatabase(ut.TestCase):
def test_init(self):
db = database.DatabaseManager(database_path)
self.assertTrue(db.is_canonical())
self.assertTrue(db.nb_component > 0)
self.assertTrue(db.nb_aqueous > 0)
self.assertTrue(db.nb_mineral >0)
def test_access_aqueous(self):
db = database.DatabaseManager(database_path)
self.assertTrue(db.nb_aqueous > 0)
self.assertTrue(db.nb_aqueous > 2)
self.assertTrue(db.nb_component > 3)
label = db.aqueous_id_to_label(2)
self.assertEqual(db.aqueous_label_to_id(label), 2)
self.assertIsNotNone(db.nu_aqueous(2, 2))
self.assertEqual(db.l_nu_aqueous(label, db.component_id_to_label(2)),
db.nu_aqueous(2, 2))
self.assertIsNotNone(db.nu_aqueous(2, 3))
self.assertEqual(db.l_nu_aqueous(label, db.component_id_to_label(3)),
db.nu_aqueous(2, 3))
def test_access_mineral(self):
db = database.DatabaseManager(database_path)
self.assertTrue(db.nb_mineral > 0)
self.assertTrue(db.nb_mineral > 2)
self.assertTrue(db.nb_component > 3)
label = db.mineral_id_to_label(2)
self.assertEqual(db.mineral_label_to_id(label), 2)
self.assertIsNotNone(db.nu_mineral(2, 2))
self.assertEqual(db.l_nu_mineral(label, db.component_id_to_label(2)),
db.nu_mineral(2, 2))
self.assertIsNotNone(db.nu_mineral(2, 3))
self.assertEqual(db.l_nu_mineral(label, db.component_id_to_label(3)),
db.nu_mineral(2, 3))
def test_switch_basis(self):
db = database.DatabaseManager(database_path)
swapping = {b"H[+]": b"HO[-]",
b"Al[3+]": b"Al(OH)4[-]"
}
db.swap_components(swapping)
for (key, value) in swapping.items():
self.assertRaises(ValueError, db.component_label_to_id, key)
self.assertNotEqual(db.aqueous_label_to_id(key), -1)
self.assertNotEqual(db.component_label_to_id(value), -1)
self.assertRaises(ValueError, db.aqueous_label_to_id, value)
def mineral_keep_only(self):
db = database.DatabaseManager(database_path)
mineral_to_keep = (b"Portlandite", b"Gypsum", b"Straetlingite")
logks = [db.l_logk_mineral(mineral) for mineral in mineral_to_keep]
db.minerals_keep_only(mineral_to_keep)
db.assertEqual(db.nb_mineral, 3)
for i in range(db.nb_mineral):
assertTrue(db.mineral_id_to_label(i) in mineral_to_keep)
assertTrue(db.logk_mineral(i) in logks)
if __name__ == '__main__':
ut.main()
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