def test_incongruent_ensemble_count(self):
ens = ensemble.EnsembleFilter(congruent=False)
ppot = {
(0, 0): potential.LennardJonesType(epsilon=1),
(1, 1): potential.LennardJonesType(epsilon=0.5),
(0, 1): potential.LennardJonesType(epsilon=0.25)}
distance = 3.0
# Allow all of them through since only 64 total
count = 100 # > 12+52
generator = ens.filter(['p1', 'p2'], (1,2), 3, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=None)
self.assertEqual(len([b for a,b in enumerate(generator)]), 12+52)
# Allow only best 10 through
count = 10
generator = ens.filter(['p1', 'p2'], (1,2), 3, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=None)
self.assertEqual(len([b for a,b in enumerate(generator)]), count)
def test_congruent_ensemble_count(self):
ens = ensemble.EnsembleFilter(congruent=True)
ppot = {
(0, 0): potential.LennardJonesType(epsilon=1),
(1, 1): potential.LennardJonesType(epsilon=0.5),
(0, 1): potential.LennardJonesType(epsilon=0.25)}
distance = 3.0
# Allow all of them through
count = 2000 # > 1596 which there are for p1 with Ng = 4
generator = ens.filter(['p1'], (1,2), 4, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=None)
self.assertEqual(len([b for a,b in enumerate(generator)]), 1596)
# Allow some of them through
count = 100 # > 1596 which there are for p1 with Ng = 4
generator = ens.filter(['p1'], (1,2), 4, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=None)
self.assertEqual(len([b for a,b in enumerate(generator)]), count)
def test_energyhistogramcallback(self):
ens = ensemble.EnsembleFilter(congruent=False)
ppot = {
(0, 0): potential.LennardJonesType(epsilon=1),
(1, 1): potential.LennardJonesType(epsilon=0.5),
(0, 1): potential.LennardJonesType(epsilon=0.25)}
distance = 3.0
# Sort all the energies if we allow all to go through
count = 10
cback = ensemble.EnergyHistogramCallback(count=count)
generator = ens.filter(['p1', 'p2'], (1,2), 3, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=cback)
dummy = [b for a,b in enumerate(generator)]
self.assertEqual(len(cback.below_threshold), count)
self.assertEqual(len(cback.above_threshold), 64-count)
self.assertTrue(all(cback.below_threshold[i] <= cback.below_threshold[i+1] for i in range(len(cback.below_threshold)-1)))
def test_incongruent_ensemble_values_fraction(self):
ens = ensemble.EnsembleFilter(congruent=False)
ppot = {
(0, 0): potential.LennardJonesType(epsilon=1),
(1, 1): potential.LennardJonesType(epsilon=0.5),
(0, 1): potential.LennardJonesType(epsilon=0.25)}
distance = 3.0
# Sort top fraction of energies
count = 10
energies = [None, None]
def filter_callback(filter_energies):
energies[0] = filter_energies[:count]
energies[1] = filter_energies[count:]
generator = ens.filter(['p1', 'p2'], (1,2), 3, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=filter_callback)
dummy = [b for a,b in enumerate(generator)]
self.assertEqual(len(energies[0]), count)
self.assertEqual(len(energies[1]), 64-count)
self.assertTrue(all(energies[0][i] <= energies[0][i+1] for i in range(len(energies[0])-1)))
def test_congruent_ensemble_values_all(self):
ens = ensemble.EnsembleFilter(congruent=True)
ppot = {
(0, 0): potential.LennardJonesType(epsilon=1),
(1, 1): potential.LennardJonesType(epsilon=0.5),
(0, 1): potential.LennardJonesType(epsilon=0.25)}
distance = 3.0
# Sort all the energies if we allow all to go through
count = 2000
energies = [None, None]
def filter_callback(filter_energies):
energies[0] = filter_energies[:count]
energies[1] = filter_energies[count:]
generator = ens.filter(['p1'], (1,2), 4, ppot, distance, count,
angles=(numpy.pi/2.0,), length_ratios=(1.0,), cores=_CORES, radii=(0.5,0.5), callback=filter_callback)
dummy = [b for a,b in enumerate(generator)]
self.assertEqual(len(energies[0]), 1596)
self.assertEqual(len(energies[1]), 0)
self.assertTrue(all(energies[0][i] <= energies[0][i+1] for i in range(len(energies[0])-1)))