Esempio n. 1
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	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]
Esempio n. 2
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	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)
Esempio n. 3
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	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)
Esempio n. 4
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	def from_file(cls, color, *args, **kwargs):
		bd = BoltzmannDistribution.from_file(*args, **kwargs)

		bd.color = color

		return bd
Esempio n. 5
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	def __init__(self, color, *args, **kwargs):
		BoltzmannDistribution.__init__(self, *args, **kwargs)

		self.color = color