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(), 0.87097538776667)
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)
