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 setUp(self):
self.box_dimension = 3
self.nr_particles = 10
self.k = 42
self.nr_dof = self.box_dimension * self.nr_particles
self.origin = np.zeros(self.nr_dof)
self.potential = Harmonic(self.origin, self.k, bdim=self.box_dimension, com=True)
self.temp = 1
self.nr_steps = 6e4
self.mc = MC(self.potential, self.origin, self.temp, self.nr_steps)
self.take_step_A = RandomCoordsDisplacement(42, 4, single=True, nparticles=self.nr_particles, bdim=self.box_dimension, min_acc_ratio=0.2, max_acc_ratio=0.2)
self.take_step_B = RandomCoordsDisplacement(44, 0.1, single=True, nparticles=self.nr_particles, bdim=self.box_dimension, min_acc_ratio=0.2, max_acc_ratio=0.2)
self.step = TakeStepProbabilities(46)
self.weight_A = 22
self.weight_B = 78
self.step.add_step(self.take_step_A, self.weight_A)
self.step.add_step(self.take_step_B, self.weight_B)
self.mc.set_takestep(self.step)
self.frequency_step_A = self.weight_A / (self.weight_A + self.weight_B)
self.frequency_step_B = self.weight_B / (self.weight_A + self.weight_B)
self.metropolis = MetropolisTest(50)
self.mc.add_accept_test(self.metropolis)
self.hist_min = 0
self.hist_max = 1e4
self.eq_steps = self.nr_steps / 2
self.mc.set_report_steps(self.eq_steps)
self.measure_energy = RecordEnergyHistogram(self.hist_min, self.hist_max, (self.hist_max - self.hist_min)/14, self.eq_steps)
self.mc.add_action(self.measure_energy)
self.true_energy = self.box_dimension * (self.nr_particles - 1) / 2
class TestTakeStepProbabilityHarmoinc(unittest.TestCase):
def setUp(self):
self.box_dimension = 3
self.nr_particles = 10
self.k = 42
self.nr_dof = self.box_dimension * self.nr_particles
self.origin = np.zeros(self.nr_dof)
self.potential = Harmonic(self.origin, self.k, bdim=self.box_dimension, com=True)
self.temp = 1
self.nr_steps = 6e4
self.mc = MC(self.potential, self.origin, self.temp, self.nr_steps)
self.take_step_A = RandomCoordsDisplacement(42, 4, single=True, nparticles=self.nr_particles, bdim=self.box_dimension, min_acc_ratio=0.2, max_acc_ratio=0.2)
self.take_step_B = RandomCoordsDisplacement(44, 0.1, single=True, nparticles=self.nr_particles, bdim=self.box_dimension, min_acc_ratio=0.2, max_acc_ratio=0.2)
self.step = TakeStepProbabilities(46)
self.weight_A = 22
self.weight_B = 78
self.step.add_step(self.take_step_A, self.weight_A)
self.step.add_step(self.take_step_B, self.weight_B)
self.mc.set_takestep(self.step)
self.frequency_step_A = self.weight_A / (self.weight_A + self.weight_B)
self.frequency_step_B = self.weight_B / (self.weight_A + self.weight_B)
self.metropolis = MetropolisTest(50)
self.mc.add_accept_test(self.metropolis)
self.hist_min = 0
self.hist_max = 1e4
self.eq_steps = self.nr_steps / 2
self.mc.set_report_steps(self.eq_steps)
self.measure_energy = RecordEnergyHistogram(self.hist_min, self.hist_max, (self.hist_max - self.hist_min)/14, self.eq_steps)
self.mc.add_action(self.measure_energy)
self.true_energy = self.box_dimension * (self.nr_particles - 1) / 2
def test_basic_harmonic(self):
self.mc.run()
self.assertAlmostEqual(self.frequency_step_A, self.take_step_A.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(self.frequency_step_B, self.take_step_B.get_count() / self.nr_steps, delta=1e-2)
self.assertAlmostEqual(self.take_step_A.get_stepsize(), self.take_step_B.get_stepsize(), delta=1e-2)
mean_energy, var_energy = self.measure_energy.get_mean_variance()
self.assertAlmostEqual(mean_energy, self.true_energy, delta=3e-1)
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)