def testBadCharge(self):
"""Asserts error raise for non-numeric charge input."""
param = ['Ne', '-1.0', '0.0', '+1.0', '?']
with self.assertRaises(ValueError) as e:
fileio.GetAtomFromXyzq(param)
self.assertEqual(str(e.exception),
'Atomic charge must be numeric value: ?')
def testBadAtomType(self):
"""Asserts error raise for non-alphanumeric atom type input."""
param = ['_', '0.0', '0.0', '0.0', '0.0']
with self.assertRaises(ValueError) as e:
fileio.GetAtomFromXyzq(param)
self.assertEqual(str(e.exception),
'Atom type must begin with letter: _')
def testEmptyArray(self):
"""Asserts error raise for empty string input."""
with self.assertRaises(IndexError) as e:
fileio.GetAtomFromXyzq([])
self.assertEqual(
str(e.exception),
'Insufficient columns to parse xyzq file row into Atom object: ')
def testBadCoordinate(self):
"""Asserts error raise for non-numeric coordinate input."""
param = ['C', '0.0', '0.0', 'A', '0.0']
with self.assertRaises(ValueError) as e:
fileio.GetAtomFromXyzq(param)
self.assertEqual(
str(e.exception),
'Atomic coordinates must be numeric values: 0.0 0.0 A')
def testShortArray(self):
"""Asserts error raise for insufficient string size."""
param = ['H', '0.0', '0.0', '0.0']
with self.assertRaises(IndexError) as e:
fileio.GetAtomFromXyzq(param)
self.assertEqual(
str(e.exception),
('Insufficient columns to parse xyzq file row into Atom object: '
'H 0.0 0.0 0.0'))
def testArbitrary(self):
"""Asserts correct output for arbitrary Atom inputs."""
param = ['N*', '999.9', '-0.0001', '2.0', '-0.52']
output = molecule.Atom('N*', [999.9, -0.0001, 2.0], -0.52)
test.assertObjectEqual(self, fileio.GetAtomFromXyzq(param), output)
def testZeroValues(self):
"""Asserts correct output for zero value numeric inputs."""
param = ['OW', '0.0', '0.0', '0.0', '0.0']
output = molecule.Atom('OW', [0.0, 0.0, 0.0], 0.0)
test.assertObjectEqual(self, fileio.GetAtomFromXyzq(param), output)