class TestTakeStepProbability(unittest.TestCase):
def setUp(self):
self.ndim = 42
self.k = 100
self.bdim = 2
self.origin = np.zeros(self.ndim)
self.potential = Harmonic(self.origin, self.k, bdim=self.bdim, com=False)
self.potential_pattern = Harmonic(self.origin, self.k, bdim=self.bdim, com=False)
self.temp = 1
self.nr_steps = 1e4
self.mc = MC(self.potential, self.origin, self.temp, self.nr_steps)
self.mc_pattern = MC(self.potential_pattern, self.origin, self.temp, self.nr_steps)
def test_frequencies(self):
self.tsA = GaussianCoordsDisplacement(42, 1, self.ndim)
self.tsA_pattern = GaussianCoordsDisplacement(42, 1, self.ndim)
self.tsB = GaussianCoordsDisplacement(44, 2, self.ndim)
self.tsB_pattern = GaussianCoordsDisplacement(44, 2, self.ndim)
self.step = TakeStepProbabilities(42)
self.step.add_step(self.tsA, 1)
self.step.add_step(self.tsB, 3)
self.step_pattern = TakeStepPattern()
self.step_pattern.add_step(self.tsA_pattern, 1)
self.step_pattern.add_step(self.tsB_pattern, 3)
freqA = 1 / (1 + 3)
freqB = 1 - freqA
self.mc.set_takestep(self.step)
self.mc.run()
self.mc_pattern.set_takestep(self.step_pattern)
self.mc_pattern.run()
self.assertAlmostEqual(freqA, self.tsA.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(freqB, self.tsB.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(freqA, self.tsA_pattern.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(freqB, self.tsB_pattern.get_count() / self.nr_steps, delta=1e-2)
def test_frequencies(self):
self.tsA = GaussianCoordsDisplacement(42, 1, self.ndim)
self.tsA_pattern = GaussianCoordsDisplacement(42, 1, self.ndim)
self.tsB = GaussianCoordsDisplacement(44, 2, self.ndim)
self.tsB_pattern = GaussianCoordsDisplacement(44, 2, self.ndim)
self.step = TakeStepProbabilities(42)
self.step.add_step(self.tsA, 1)
self.step.add_step(self.tsB, 3)
self.step_pattern = TakeStepPattern()
self.step_pattern.add_step(self.tsA_pattern, 1)
self.step_pattern.add_step(self.tsB_pattern, 3)
freqA = 1 / (1 + 3)
freqB = 1 - freqA
self.mc.set_takestep(self.step)
self.mc.run()
self.mc_pattern.set_takestep(self.step_pattern)
self.mc_pattern.run()
self.assertAlmostEqual(freqA, self.tsA.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(freqB, self.tsB.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(freqA, self.tsA_pattern.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(freqB, self.tsB_pattern.get_count() / self.nr_steps, delta=1e-2)
