def test6(self):
"""test getEnergyGradient returns grad of wrong size"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: (1., np.zeros(x.size - 1))
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(IndexError):
e = p.cpp_get_energy_gradient(_xrand)
def test4(self):
"""test getEnergyGradient returns invalid grad"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: (1., (1., "not numpy array"))
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(ValueError):
e = p.cpp_get_energy_gradient(_xrand)
def test5(self):
"""test getEnergyGradient returns list for grad"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: (1., list(np.zeros(x.size)))
p = _TestingCppPotentialWrapper(p1)
# this should not raise anything
e = p.cpp_get_energy_gradient(_xrand)
def test2(self):
"""test getEnergyGradient returns not tuple"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda s, x: None
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(TypeError):
e = p.cpp_get_energy_gradient(_xrand)
def test3(self):
"""test getEnergyGradient returns invalid energy"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: ("not energy", np.zeros(x.size))
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(TypeError):
e = p.cpp_get_energy_gradient(_xrand)
def test6(self):
"""test getEnergyGradient returns grad of wrong size"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: (1., np.zeros(x.size - 1))
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(IndexError):
e = p.cpp_get_energy_gradient(_xrand)
def test5(self):
"""test getEnergyGradient returns list for grad"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: (1., list(np.zeros(x.size)))
p = _TestingCppPotentialWrapper(p1)
# this should not raise anything
e = p.cpp_get_energy_gradient(_xrand)
def test4(self):
"""test getEnergyGradient returns invalid grad"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: (1., (1., "not numpy array"))
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(ValueError):
e = p.cpp_get_energy_gradient(_xrand)
def test3(self):
"""test getEnergyGradient returns invalid energy"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda x: ("not energy", np.zeros(x.size))
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(TypeError):
e = p.cpp_get_energy_gradient(_xrand)
def test2(self):
"""test getEnergyGradient returns not tuple"""
p1 = _ReturnBad1()
p1.getEnergyGradient = lambda s, x: None
p = _TestingCppPotentialWrapper(p1)
with self.assertRaises(TypeError):
e = p.cpp_get_energy_gradient(_xrand)
def test1(self):
"""test getEnergy returns not double"""
p = _TestingCppPotentialWrapper(_ReturnBad1())
with self.assertRaises(TypeError):
e = p.cpp_get_energy(_xrand)
def test1(self):
"""test getEnergy returns not double"""
p = _TestingCppPotentialWrapper(_ReturnBad1())
with self.assertRaises(TypeError):
e = p.cpp_get_energy(_xrand)