def test_orientation(self):
pore = SimplePore(axis=[1., 0., 0.], radius=2., smoothing_radius=.1,
length=2., center=[5., 5., 5.])
d, _ = pore.calc_distance(position=[.0, .0, .0])
self.assertGreater(d, 0.)
d, _ = pore.calc_distance(position=[5., 5., .0])
self.assertLess(d, 0.)
def test_stability(self):
s = espressomd.System(box_l=[1.0, 1.0, 1.0])
s.seed = s.cell_system.get_state()['n_nodes'] * [1234]
box_yz = 15.
box_x = 20.
s.box_l = [box_x, box_yz, box_yz]
s.time_step = 0.01
s.cell_system.skin = 0.4
lj_eps = 1.0
lj_sig = 1.0
lj_cut = lj_sig * 2**(1. / 6.)
s.constraints.add(particle_type=0,
penetrable=False,
only_positive=False,
shape=SimplePore(
axis=[1., 0.5, 0.5],
radius=3.,
smoothing_radius=.1,
length=5,
center=[.5 * box_x, .5 * box_yz, .5 * box_yz]))
s.constraints.add(particle_type=0,
penetrable=False,
only_positive=False,
shape=Cylinder(
axis=[1., 0.0, 0],
radius=0.5 * box_yz,
length=4 * lj_cut + box_x,
center=[.5 * box_x, .5 * box_yz, .5 * box_yz],
direction=-1))
s.non_bonded_inter[0, 1].lennard_jones.set_params(epsilon=lj_eps,
sigma=lj_sig,
cutoff=lj_cut,
shift="auto")
for i in range(200):
rpos = [i * (box_x / 200.), 0.5 * box_yz, 0.5 * box_yz]
s.part.add(id=i, pos=rpos, type=1, v=[1., 1., 1.])
start_energy = s.analysis.energy()['total']
s.integrator.run(1000)
end_energy = s.analysis.energy()['total']
rel_diff = abs(end_energy - start_energy) / start_energy
self.assertLess(rel_diff, 1e-3)