def testSimple(self): """ Just a regular distribution. """ bd = BoltzmannDistribution(0.5, [1, 2, 3], [3, 2, 1]) eq_(list(bd.levels), range(3)) eq_(bd.k_B, 0.5) assert_array_equal(bd.energies, [1, 2, 3]) assert_array_equal(bd.degeneracies, [3, 2, 1]) eq_(bd.num_levels, (3, 6)) assert_array_almost_equal(bd.b_factors(2), [1.103638323514327, 0.270670566473225, 0.049787068367864]) assert_almost_equal(bd.Z(2), 1.424095958355416) # Check the ground state. assert_array_equal(bd.ps(0), [1, 0, 0]) # Check finite temperature. assert_array_almost_equal(bd.ps(2), [0.774974689759556, 0.190064837193838, 0.034960473046605]) assert_almost_equal(bd.energy(2), 1.259985783287049) assert_almost_equal(bd.entropy(2), 0.315191678445456) assert_almost_equal(bd.heat_capacity(2), 0.131157060934439) with self.assertRaises(AttributeError): bd.energies = [5] with self.assertRaises(AttributeError): bd.degeneracies = [5]
def testBeta(self): """ Check the relationship between k_B, T, and beta. """ with self.assertRaises(ValueError): BoltzmannDistribution(0, [], []) for k_B in xrange(1, 10): for T in xrange(1, 10): bd = BoltzmannDistribution(k_B, [], []) assert_almost_equal(k_B * T * bd.beta(T), 1)
def testFromFile(self): """ Load from a file. """ name = 'test1' path = join(TEST_DATA, name + '.json') bd = BoltzmannDistribution.from_file(path) eq_(bd.num_levels, (3, 9)) eq_(bd.filename, name)
def from_file(cls, color, *args, **kwargs): bd = BoltzmannDistribution.from_file(*args, **kwargs) bd.color = color return bd
def __init__(self, color, *args, **kwargs): BoltzmannDistribution.__init__(self, *args, **kwargs) self.color = color
