def setUp(self):
self.rtb = AtomRadiiTable()
self.ctb = ConstantRadiiTable()
return
def setUp(self):
self.rtb = AtomRadiiTable()
self.ctb = ConstantRadiiTable()
return
class TestAtomRadiiTable(unittest.TestCase):
def setUp(self):
self.rtb = AtomRadiiTable()
self.ctb = ConstantRadiiTable()
return
def tearDown(self):
return
def test_pickling(self):
'''check pickling and unpickling of AtomRadiiTable.
'''
ctb1 = cPickle.loads(cPickle.dumps(self.ctb))
self.assertTrue(type(ctb1) is ConstantRadiiTable)
self.assertEqual({}, ctb1.getAllCustom())
self.ctb.setCustom('Na', 1.3)
self.ctb.foobar = 'foo'
self.ctb.setDefault(3.7)
ctb2 = cPickle.loads(cPickle.dumps(self.ctb))
self.assertEqual({'Na': 1.3}, ctb2.getAllCustom())
self.assertEqual('foo', ctb2.foobar)
self.assertEqual(3.7, ctb2.getDefault())
return
def test__tableLookup(self):
"""check AtomRadiiTable._tableLookup()
"""
self.assertRaises(RuntimeError, self.rtb._tableLookup, 'anything')
self.assertEqual(0.0, self.ctb._tableLookup('anything'))
self.ctb.setDefault(7.3)
self.assertEqual(7.3, self.ctb._tableLookup('anything'))
return
def test_fromString(self):
"""check AtomRadiiTable.fromString()
"""
self.rtb.fromString('H:0.33, B:0.42')
self.assertEqual({'H': 0.33, 'B': 0.42}, self.rtb.getAllCustom())
self.assertRaises(ValueError, self.rtb.fromString, 'C:2.3, U:asdf')
self.assertEqual({'H': 0.33, 'B': 0.42}, self.rtb.getAllCustom())
self.rtb.fromString('C:2.3,,,')
self.assertEqual(3, len(self.rtb.getAllCustom()))
self.assertEqual(2.3, self.rtb.lookup('C'))
self.rtb.fromString('H:3.3')
self.assertEqual(3, len(self.rtb.getAllCustom()))
self.assertEqual(3.3, self.rtb.lookup('H'))
return
def test_getAllCustom(self):
"""check AtomRadiiTable.getAllCustom()
"""
self.assertEqual({}, self.rtb.getAllCustom())
return
def test_lookup(self):
"""check AtomRadiiTable.lookup()
"""
self.assertRaises(RuntimeError, self.rtb.lookup, 'C')
self.assertEqual(0.0, self.ctb.lookup('C'))
self.rtb.setCustom('C', 1.23)
self.assertEqual(1.23, self.rtb.lookup('C'))
return
def test_resetCustom(self):
"""check AtomRadiiTable.resetCustom()
"""
self.rtb.setCustom('C', 1.23)
self.assertTrue(self.rtb.getAllCustom())
self.rtb.resetAll()
self.assertFalse(self.rtb.getAllCustom())
return
def test_setCustom(self):
"""check AtomRadiiTable.setCustom()
"""
self.rtb.setCustom('C', 1.23)
self.assertEqual(1.23, self.rtb.lookup('C'))
self.rtb.setCustom('C', 3.3)
self.assertEqual(3.3, self.rtb.lookup('C'))
return
def test_toString(self):
"""check AtomRadiiTable.toString()
"""
rtb = self.rtb
self.assertEqual('', rtb.toString())
self.assertEqual('', rtb.toString('; '))
rtb.fromString('C : 1.5, B:2.0')
self.assertEqual('B:2,C:1.5', rtb.toString())
self.assertEqual('B:2; C:1.5', rtb.toString('; '))
return
class TestAtomRadiiTable(unittest.TestCase):
def setUp(self):
self.rtb = AtomRadiiTable()
self.ctb = ConstantRadiiTable()
return
def tearDown(self):
return
def test_pickling(self):
'''check pickling and unpickling of AtomRadiiTable.
'''
ctb1 = cPickle.loads(cPickle.dumps(self.ctb))
self.assertTrue(type(ctb1) is ConstantRadiiTable)
self.assertEqual({}, ctb1.getAllCustom())
self.ctb.setCustom('Na', 1.3)
self.ctb.foobar = 'foo'
self.ctb.setDefault(3.7)
ctb2 = cPickle.loads(cPickle.dumps(self.ctb))
self.assertEqual({'Na' : 1.3}, ctb2.getAllCustom())
self.assertFalse(hasattr(ctb2, 'foobar'))
self.assertEqual(3.7, ctb2.getDefault())
return
def test__standardLookup(self):
"""check AtomRadiiTable._standardLookup()
"""
self.assertRaises(RuntimeError, self.rtb._standardLookup,
'anything')
self.assertEqual(0.0, self.ctb._standardLookup('anything'))
self.ctb.setDefault(7.3)
self.assertEqual(7.3, self.ctb._standardLookup('anything'))
return
def test_fromString(self):
"""check AtomRadiiTable.fromString()
"""
self.rtb.fromString('H:0.33, B:0.42')
self.assertEqual({'H' : 0.33, 'B' : 0.42}, self.rtb.getAllCustom())
self.assertRaises(ValueError, self.rtb.fromString,
'C:2.3, U:asdf')
self.assertEqual({'H' : 0.33, 'B' : 0.42}, self.rtb.getAllCustom())
self.rtb.fromString('C:2.3,,,')
self.assertEqual(3, len(self.rtb.getAllCustom()))
self.assertEqual(2.3, self.rtb.lookup('C'))
self.rtb.fromString('H:3.3')
self.assertEqual(3, len(self.rtb.getAllCustom()))
self.assertEqual(3.3, self.rtb.lookup('H'))
return
def test_getAllCustom(self):
"""check AtomRadiiTable.getAllCustom()
"""
self.assertEqual({}, self.rtb.getAllCustom())
return
def test_lookup(self):
"""check AtomRadiiTable.lookup()
"""
self.assertRaises(RuntimeError, self.rtb.lookup, 'C')
self.assertEqual(0.0, self.ctb.lookup('C'))
self.rtb.setCustom('C', 1.23)
self.assertEqual(1.23, self.rtb.lookup('C'))
return
def test_resetCustom(self):
"""check AtomRadiiTable.resetCustom()
"""
self.rtb.setCustom('C', 1.23)
self.assertTrue(self.rtb.getAllCustom())
self.rtb.resetAll()
self.assertFalse(self.rtb.getAllCustom())
return
def test_setCustom(self):
"""check AtomRadiiTable.setCustom()
"""
self.rtb.setCustom('C', 1.23)
self.assertEqual(1.23, self.rtb.lookup('C'))
self.rtb.setCustom('C', 3.3)
self.assertEqual(3.3, self.rtb.lookup('C'))
return
def test_toString(self):
"""check AtomRadiiTable.toString()
"""
rtb = self.rtb
self.assertEqual('', rtb.toString())
self.assertEqual('', rtb.toString('; '))
rtb.fromString('C : 1.5, B:2.0')
self.assertEqual('B:2,C:1.5', rtb.toString())
self.assertEqual('B:2; C:1.5', rtb.toString('; '))
return