def testBadIndex4(self):
"""Asserts error raise for non-positive-integer atomic index 4 input."""
with self.assertRaises(ValueError) as e:
fileio.GetTorsionFromPrm(
['TORSION', '10', '11', '12', 'i', '1.0', '0.0', '1', '1'])
self.assertEqual(str(e.exception),
'Torsion atom4 index must be positive integer: i')
def testBadTorsionPaths(self):
"""Asserts error raise for non-positive-integer torsion path number."""
with self.assertRaises(ValueError) as e:
fileio.GetTorsionFromPrm(
['TORSION', '5', '4', '3', '1', '2.5', '30.0', '3', '-2'])
self.assertEqual(str(e.exception),
'Torsion path number must be positive integer: -2')
def testEmptyArray(self):
"""Asserts error raise for empty array is input."""
with self.assertRaises(IndexError) as e:
fileio.GetTorsionFromPrm([])
self.assertEqual(
str(e.exception),
'Insufficient columns to parse prm file row into Torsion object: ')
def testBadTorsionFrequency(self):
"""Asserts error raise for non-postive-integer torsion frequency."""
with self.assertRaises(ValueError) as e:
fileio.GetTorsionFromPrm(
['TORSION', '1', '2', '3', '4', '1.0', '0.0', '0', '3'])
self.assertEqual(
str(e.exception),
'Torsion barrier frequency must be positive integer: 0')
def testBadTorsionOffsetAngle(self):
"""Asserts error raise for non-numeric or out-of-bounds offset angle."""
with self.assertRaises(ValueError) as e:
fileio.GetTorsionFromPrm(
['TORSION', '9999', '2', '34', '6', '0.1', '180.1', '1', '3'])
self.assertEqual(
str(e.exception),
'Torsion offset angle must be between -180.0 and 180.0: 180.1')
def testBadTorsionBarrier(self):
"""Asserts error raise for non-positive numeric torsion half-barrier."""
with self.assertRaises(ValueError) as e:
fileio.GetTorsionFromPrm([
'TORSION', '100', '101', '102', '103', '-1.0', '1.0', '2', '6'
])
self.assertEqual(
str(e.exception),
'Torsion half-barrier 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.GetTorsionFromPrm(
['TORSION', '1', '2', '3', '4', '1.0', '0.0', '1'])
self.assertEqual(
str(e.exception),
('Insufficient columns to parse prm file row into Torsion object: '
'TORSION 1 2 3 4 1.0 0.0 1'))
def testArbitrary(self):
"""Asserts correct Torsion object for arbitrary input parameters."""
param = ['ANGLE', '62', '64', '67', '51', '10.0', '90.0', '3', '9']
test.assertObjectEqual(
self, fileio.GetTorsionFromPrm(param),
molecule.Torsion(61, 63, 66, 50, 10.0, 90.0, 3, 9))
def testSmallestValues(self):
"""Asserts correct Torsion object for smallest allowed values."""
param = ['TORSION', '1', '2', '3', '4', '0.000001', '-180.0', '1', '1']
test.assertObjectEqual(
self, fileio.GetTorsionFromPrm(param),
molecule.Torsion(0, 1, 2, 3, 0.000001, -180.0, 1, 1))