def testForce(self): lj = LennardJones(epsilon=2.0, sigma=2.0) # force in the minimum self.assertAlmostEqual( (lj.computeForce(2.0 * 2.0**(1.0 / 6.0), 0.0, 0.0) - Real3D(0.0, 0.0, 0.0)).sqr(), 0)
def testProperties(self): lj = LennardJones() lj.epsilon = 2.0 lj.sigma = 2.0 lj.cutoff = 4.0 lj.shift = 0.0 # here we test energy computation, as testing property access # would always work self.assertAlmostEqual(lj.computeEnergy(2.0), 0.0) self.assertAlmostEqual(lj.computeEnergy(2.0 * 2.0**(1.0 / 6.0)), -2.0)
def test0Create(self): lj = LennardJones(1.0, 2.0, 3.0) self.assertEqual(lj.epsilon, 1.0) self.assertEqual(lj.sigma, 2.0) self.assertEqual(lj.cutoff, 3.0) # now read the file log.out and find "DEBUG" and "potential" f = open(filename, "r") s = f.read() self.assert_(s.find("_espressopp.interaction.LennardJones") > 0) self.assert_(s.find("DEBUG") > 0) self.assert_(s.find("TRACE") < 0) f.close()
def testEnergy(self): lj = LennardJones(epsilon=2.0, sigma=2.0) # root self.assertAlmostEqual(lj.computeEnergy(2.0), 0.0) self.assertAlmostEqual(lj.computeEnergy(2.0, 0.0, 0.0), 0.0) # minimum self.assertAlmostEqual(lj.computeEnergy(2.0 * 2.0**(1.0 / 6.0)), -2.0) self.assertAlmostEqual( lj.computeEnergy(0.0, 2.0 * 2.0**(1.0 / 6.0), 0.0), -2.0)
def testDefaults(self): lj = LennardJones() self.assertEqual(lj.epsilon, 1.0) self.assertEqual(lj.sigma, 1.0) self.assertEqual(lj.cutoff, infinity) self.assertEqual(lj.shift, 0.0)