def testForce(self): sc=SoftCosine(A=1.0, cutoff=2.0, shift=0.0) # force in the minimum self.assertAlmostEqual( (sc.computeForce(0.1, 0.2, 0.3) - Real3D(0.0, 0.0, 0.0)).sqr(), 0.7585981260953123)
def testProperties(self): sc=SoftCosine() sc.A=2.0 sc.cutoff=1.1 sc.shift=0.0 # here we test energy computation, as testing property access # would always work self.assertAlmostEqual(sc.computeEnergy(0.0), 4.0) self.assertAlmostEqual(sc.computeEnergy(1.1), 0.0) self.assertAlmostEqual(sc.computeEnergy(2.5), 0.0)
def testEnergy(self): sc=SoftCosine(A=2.0) self.assertAlmostEqual(sc.computeEnergy(0.0), 4.0)
def testDefaults(self): sc=SoftCosine() self.assertEqual(sc.A, 1.0) self.assertEqual(sc.cutoff, infinity) self.assertEqual(sc.shift, 0.0)