def test_energy_crit_non_periodic(self):
# Setup purely repulsive lj
self.es.non_bonded_inter[0, 0].lennard_jones.set_params(
sigma=0.11, epsilon=1, cutoff=2**(1. / 6.) * 0.11, shift="auto")
ec = pair_criteria.EnergyCriterion(cut_off=0.001)
# Interface
self.assertEqual(list(ec.get_params().keys()), ["cut_off", ])
self.assertTrue(abs(ec.get_params()["cut_off"] - 0.001) < self.epsilon)
# Non-periodic system. Particles out of range
self.es.periodicity = (0, 0, 0)
self.assertTrue(not ec.decide(self.p1, self.p2))
self.assertTrue(not ec.decide(self.p1.id, self.p2.id))
def test_energy_crit(self):
# Setup purely repulsive lj
self.es.non_bonded_inter[0, 0].lennard_jones.set_params(
sigma=0.11, epsilon=1, cutoff=2**(1. / 6.) * 0.11, shift="auto")
ec = pair_criteria.EnergyCriterion(cut_off=0.001)
# Interface
self.assertEqual(list(ec.get_params().keys()), ["cut_off", ])
self.assertTrue(abs(ec.get_params()["cut_off"] - 0.001) < self.epsilon)
# Decisions
# Periodic system. Particles in range via minimum image convention
self.es.periodicity = (1, 1, 1)
self.assertTrue(ec.decide(self.p1, self.p2))
self.assertTrue(ec.decide(self.p1.id, self.p2.id))