def testEmptyArray(self):
"""Asserts error raise for empty array is input."""
with self.assertRaises(IndexError) as e:
fileio.GetAngleFromPrm([])
self.assertEqual(
str(e.exception),
'Insufficient columns to parse prm file row into Angle object: ')
def testBadEquilibriumBondAngle(self):
"""Asserts error raise for negative or non-numeric equilibrium angle."""
with self.assertRaises(ValueError) as e:
fileio.GetAngleFromPrm(
['ANGLE', '9999', '2', '34', '0.1', '180.1'])
self.assertEqual(
str(e.exception),
'Equilibrium bond angle must be between 0.0 and 180.0: 180.1')
def testBadAngleSpringConstant(self):
"""Asserts error raise for non-positive numeric angle spring constant."""
with self.assertRaises(ValueError) as e:
fileio.GetAngleFromPrm(
['ANGLE', '100', '101', '102', '-1.0', '1.0'])
self.assertEqual(
str(e.exception),
'Angle spring constant must be positive numeric value: -1.0')
def testShortArray(self):
"""Asserts error raise for not enough fields in input."""
with self.assertRaises(IndexError) as e:
fileio.GetAngleFromPrm(['ANGLE', '1', '2', '3', '1.0'])
self.assertEqual(
str(e.exception),
('Insufficient columns to parse prm file row into Angle object: '
'ANGLE 1 2 3 1.0'))
def testArbitrary(self):
"""Asserts correct Angle object for arbitrary input parameters."""
param = ['ANGLE', '62', '64', '67', '179.838', '17.76']
test.assertObjectEqual(self, fileio.GetAngleFromPrm(param),
molecule.Angle(61, 63, 66, 179.838, 17.76))
def testSmallestValues(self):
"""Asserts correct Angle object for smallest allowed values."""
param = ['ANGLE', '1', '2', '3', '0.000001', '0.000001']
test.assertObjectEqual(self, fileio.GetAngleFromPrm(param),
molecule.Angle(0, 1, 2, 0.000001, 0.000001))
def testBadIndex3(self):
"""Asserts error raise for non-positive-integer atomic index 3 input."""
with self.assertRaises(ValueError) as e:
fileio.GetAngleFromPrm(['ANGLE', '2', '1', '1^', '1.0', '1.0'])
self.assertEqual(str(e.exception),
'Angle atom3 index must be positive integer: 1^')