def test___getstate__(self):
"""check OverlapCalculator.__getstate__()
"""
olc = self.olc
self.assertIs(None, olc.__getstate__()[-1])
tb = CovalentRadiiTable()
olc.atomradiitable = tb
self.assertIs(tb, olc.__getstate__()[-1])
olc.atomradiitable = "constant"
self.assertIs(None, olc.__getstate__()[-1])
return
def test_pickling_artb(self):
'''check pickling and unpickling of OverlapCalculator.atomradiitable.
'''
olc = self.olc
olc.atomradiitable.setDefault(1.3)
spkl = pickle.dumps(olc)
olc1 = pickle.loads(spkl)
self.assertFalse(olc is olc1)
self.assertEqual(1.3, olc1.atomradiitable.getDefault())
olc.atomradiitable = CovalentRadiiTable()
olc.atomradiitable.setCustom('Na', 2)
olc.atomradiitable.foo = 123
spkl2 = pickle.dumps(olc)
olc2 = pickle.loads(spkl2)
self.assertEqual(2, olc2.atomradiitable.lookup('Na'))
self.assertEqual(1, len(olc2.atomradiitable.getAllCustom()))
self.assertEqual(123, olc2.atomradiitable.foo)
return
def setUp(self):
self.rtb = CovalentRadiiTable()
return
class TestCovalentRadiiTable(unittest.TestCase):
def setUp(self):
self.rtb = CovalentRadiiTable()
return
def tearDown(self):
return
def test_pickling(self):
'''check pickling and unpickling of CovalentRadiiTable.
'''
rtb1 = cPickle.loads(cPickle.dumps(self.rtb))
self.assertTrue(type(rtb1) is CovalentRadiiTable)
self.assertEqual({}, rtb1.getAllCustom())
self.rtb.setCustom('Na', 1.3)
self.rtb.foobar = 'foo'
rtb2 = cPickle.loads(cPickle.dumps(self.rtb))
self.assertEqual({'Na': 1.3}, rtb2.getAllCustom())
self.assertEqual('foo', rtb2.foobar)
return
def test__tableLookup(self):
"""check CovalentRadiiTable._tableLookup()
"""
self.assertEqual(1.22, self.rtb._tableLookup('Ga'))
return
def test_fromString(self):
"""check CovalentRadiiTable.fromString()
"""
self.rtb.fromString('Ga:2.22')
self.assertEqual(2.22, self.rtb.lookup('Ga'))
return
def test_getAllCustom(self):
"""check CovalentRadiiTable.getAllCustom()
"""
self.assertEqual({}, self.rtb.getAllCustom())
return
def test_lookup(self):
"""check CovalentRadiiTable.lookup()
"""
self.assertEqual(1.22, self.rtb.lookup('Ga'))
self.rtb.fromString('Ga:2.22')
self.assertEqual(2.22, self.rtb.lookup('Ga'))
return
def test_resetCustom(self):
"""check CovalentRadiiTable.resetCustom()
"""
self.rtb.fromString('B:2.33, Ga:2.22')
self.rtb.resetCustom('B')
self.rtb.resetCustom('nada')
self.assertEqual(1, len(self.rtb.getAllCustom()))
self.assertEqual(0.84, self.rtb.lookup('B'))
self.assertEqual(2.22, self.rtb.lookup('Ga'))
return
def test_setCustom(self):
"""check CovalentRadiiTable.setCustom()
"""
self.assertEqual(0.84, self.rtb.lookup('B'))
self.rtb.setCustom('B', 0.9)
self.assertEqual(0.9, self.rtb.lookup('B'))
return
def test_toString(self):
"""check CovalentRadiiTable.toString()
"""
self.assertEqual('', self.rtb.toString(';---'))
return
def setUp(self):
self.rtb = CovalentRadiiTable()
return
class TestCovalentRadiiTable(TestCasePeriodictableOptional):
def setUp(self):
self.rtb = CovalentRadiiTable()
return
def tearDown(self):
return
def test_pickling(self):
'''check pickling and unpickling of CovalentRadiiTable.
'''
rtb1 = cPickle.loads(cPickle.dumps(self.rtb))
self.assertTrue(type(rtb1) is CovalentRadiiTable)
self.assertEqual({}, rtb1.getAllCustom())
self.rtb.setCustom('Na', 1.3)
self.rtb.foobar = 'foo'
rtb2 = cPickle.loads(cPickle.dumps(self.rtb))
self.assertEqual({'Na' : 1.3}, rtb2.getAllCustom())
self.assertEqual('foo', rtb2.foobar)
return
def test__standardLookup(self):
"""check CovalentRadiiTable._standardLookup()
"""
self.assertEqual(1.22, self.rtb._standardLookup('Ga'))
return
def test_create(self):
"""check CovalentRadiiTable.create()
"""
self.rtb.setCustom('Na', 1.3)
rtb2 = self.rtb.create()
self.assertTrue(isinstance(rtb2, CovalentRadiiTable))
self.assertEqual(1, len(self.rtb.getAllCustom()))
self.assertEqual(0, len(rtb2.getAllCustom()))
return
def test_clone(self):
"""check CovalentRadiiTable.clone()
"""
self.rtb.setCustom('Na', 1.3)
rtb2 = self.rtb.clone()
self.assertTrue(isinstance(rtb2, CovalentRadiiTable))
self.assertEqual(1, len(rtb2.getAllCustom()))
self.assertEqual(1.3, rtb2.lookup('Na'))
return
def test_fromString(self):
"""check CovalentRadiiTable.fromString()
"""
self.rtb.fromString('Ga:2.22')
self.assertEqual(2.22, self.rtb.lookup('Ga'))
return
def test_getAllCustom(self):
"""check CovalentRadiiTable.getAllCustom()
"""
self.assertEqual({}, self.rtb.getAllCustom())
return
def test_lookup(self):
"""check CovalentRadiiTable.lookup()
"""
self.assertEqual(1.22, self.rtb.lookup('Ga'))
self.rtb.fromString('Ga:2.22')
self.assertEqual(2.22, self.rtb.lookup('Ga'))
return
def test_resetCustom(self):
"""check CovalentRadiiTable.resetCustom()
"""
self.rtb.fromString('B:2.33, Ga:2.22')
self.rtb.resetCustom('B')
self.rtb.resetCustom('nada')
self.assertEqual(1, len(self.rtb.getAllCustom()))
self.assertEqual(0.84, self.rtb.lookup('B'))
self.assertEqual(2.22, self.rtb.lookup('Ga'))
return
def test_setCustom(self):
"""check CovalentRadiiTable.setCustom()
"""
self.assertEqual(0.84, self.rtb.lookup('B'))
self.rtb.setCustom('B', 0.9)
self.assertEqual(0.9, self.rtb.lookup('B'))
return
def test_toString(self):
"""check CovalentRadiiTable.toString()
"""
self.assertEqual('', self.rtb.toString(';---'))
return