def test_buckingham_force(self):
a = forcefields.buckingham(2.0, [1.0, 1.0, 1.0], force=True)
assert_almost_equal(a, 0.08846028324)
b = forcefields.buckingham([2.0], [1.0, 1.0, 1.0], force=True)
assert_almost_equal(b, 0.08846028324)
c = forcefields.buckingham([2.0, 1.0, 4.0], [1.5, 0.1, 2.0],
force=True)
assert_almost_equal(c, [0.0290596, -11.8642744, 0.0998156])
def test_buckingham_energy(self):
a = forcefields.buckingham(2.0, [1.0, 1.0, 1.0])
assert_almost_equal(a, 0.1197103832)
b = forcefields.buckingham([2.0], [1.0, 1.0, 1.0])
assert_almost_equal(b, 0.1197103832)
c = forcefields.buckingham([2.0, 4.0], [1.0, 1.0, 1.0])
assert_almost_equal(c, [0.1197103832, 0.0180715])
d = forcefields.buckingham([2.0, 4.0, 5.0], [0.01, 0.01, 0.01])
assert_almost_equal(d, [0.0096457, 0.0096055, 0.0095117])
def test_buckingham_force(self):
a = forcefields.buckingham(2., [1., 1., 1.], force=True)
assert_almost_equal(a, 0.08846028324)
def test_buckingham_energy(self):
a = forcefields.buckingham(2., [1., 1., 1.])
assert_almost_equal(a, 0.1197103832)