def testBadInput(self):
"""Asserts raise of ValueError for missing string input."""
with self.assertRaises(ValueError) as e:
param.GetMass('AA')
self.assertEqual(str(e.exception),
'No atomic mass found for element: AA')
def __init__(self, type_, coords, charge, ro=None, eps=None):
self.SetType(type_)
self.SetCoords(coords)
self.SetCharge(charge)
if ro == None or eps == None:
ro, eps = param.GetVdwParam(self.type_)
self.SetRo(ro)
self.SetEps(eps)
self.SetElement(param.GetElement(type_))
self.SetMass(param.GetMass(self.element))
self.SetCovRad(param.GetCovRad(self.element))
self.SetVels(numpy.zeros(const.NUMDIM))
self.SetAccs(numpy.zeros(const.NUMDIM))
self.SetPVels(numpy.zeros(const.NUMDIM))
self.SetPAccs(numpy.zeros(const.NUMDIM))
def testHeaviestAtom(self):
"""Asserts correct mass for heaviest present atom."""
self.assertEqual(param.GetMass('Kr'), 83.7980)
def testHydrogen(self):
"""Asserts correct mass for hydrogen atom."""
self.assertEqual(param.GetMass('H'), 1.00794)
def testDummyInput(self):
"""Asserts zero mass for dummy atom input."""
self.assertEqual(param.GetMass('X'), 0.0)
