def test_spins_are_sorted():
""" Check spin sorting when using add_spins. """
from numpy import all, dot
from numpy.random import randint
from random import choice
from itertools import permutations
from pylada.ce.cluster import spin
from pylada.ce import Cluster
from pylada.crystal import binary
lattice = binary.zinc_blende()
lattice[0].type = ['Si', 'Ge']
lattice[1].type = ['Si', 'Ge', 'C']
# Trial with known result.
a = Cluster(lattice)
a.add_spin(lattice[1].pos)
a.add_spin(lattice[0].pos + [0.5, 0, 0.5])
a.add_spin(lattice[1].pos + [-0.5, 0, 0.5])
a.add_spin(lattice[0].pos + [-2.5, -1.0, 0.5])
assert all(a.spins[0] == spin([0, 0, 0], 1))
assert all(a.spins[1] == spin([0.5, 0, 0.5]))
assert all(a.spins[2] == spin([-0.5, 0, 0.5], 1))
assert all(a.spins[3] == spin([-2.5, -1.0, 0.5], 0))
spins = a.spins.copy()
for p in permutations(range(len(spins))):
a = Cluster(lattice)
for i in p:
a.add_spin(spins[i]['position'] + lattice[spins[i]['sublattice']].pos)
assert all(a.spins == spins)
# Trial with unknown result.
for i in xrange(20):
a = Cluster(lattice)
for j in xrange(5):
site = choice([0, 1])
pos = lattice[site].pos + dot(lattice.cell, randint(4, size=(3,))-2)
try: a.add_spin(pos)
except ValueError: pass
if a.order < 1: continue
spins = a.spins.copy()
for p in permutations(range(len(spins))):
a = Cluster(lattice)
for i in p:
a.add_spin(spins[i]['position'] + lattice[spins[i]['sublattice']].pos)
assert all(a.spins == spins)
def test_addspins():
""" Test adding spins to cluster.
Check failure modes.
"""
from numpy import all
from pylada.crystal import binary
from pylada.ce import Cluster
from pylada.ce.cluster import spin
from pylada.error import ValueError
lattice = binary.zinc_blende()
lattice[0].type = ['Si', 'Ge']
lattice[1].type = ['Si', 'Ge', 'C']
a = Cluster(lattice)
# Wrong position
try: a.add_spin(lattice[0].pos+0.1)
except ValueError: pass
else: raise Exception()
# now add first spin
a.add_spin(lattice[0].pos)
assert len(a.spins) == 1
assert all(a.spins[0] == spin([0, 0, 0], 0))
# try adding it again
try: a.add_spin(lattice[0].pos)
except ValueError: pass
else: raise Exception()
# Wrong position
try: a.add_spin(lattice[1].pos+[1.1, -0.5, -2.5])
except ValueError: pass
else: raise Exception()
# Then add a different spin
a.add_spin(lattice[1].pos + [1.0, -0.5, -2.5])
assert len(a.spins) == 2
assert all(a.spins[0] == spin([0, 0, 0], 0))
assert all(a.spins[1] == spin([1.0, -0.5, -2.5], 1))
def test_cmp():
""" Test Cluster._contains function """
from numpy import all, any
from pylada.crystal import binary
from pylada.ce import Cluster
from pylada.ce.cluster import spin
lattice = binary.zinc_blende()
lattice[0].type = ['Si', 'Ge']
lattice[1].type = ['Si', 'Ge', 'C']
def cmp(a,b):
if len(a) != len(b): return False
return all([any([all(v == s) for s in a]) for v in b])
a = Cluster(lattice)
a.add_spin(lattice[0].pos)
assert cmp(a.spins, [spin([0, 0, 0], 0)])
assert not cmp(a.spins, [spin([0.5, 0.5, 0.5], 0)])
assert not cmp(a.spins, [spin([0, 0, 0], 1)])
a = Cluster(lattice)
a.add_spin(lattice[1].pos)
assert cmp(a.spins, [spin([0, 0, 0], 1)])
assert not cmp(a.spins, [spin([0.5, 0.5, 0.5], 1)])
assert not cmp(a.spins, [spin([0, 0, 0], 0)])
a.add_spin(lattice[0].pos)
assert cmp(a.spins, [spin([0, 0, 0], 1), spin([0, 0, 0])])
assert cmp(a.spins, [spin([0, 0, 0]), spin([0, 0, 0], 1)])
assert not cmp(a.spins, [spin([0, 0, 0], 1), spin([0, 0, 0]), spin([1, 0, 0])])
assert not cmp(a.spins, [spin([1, 0, 0]), spin([0, 0, 0], 1)])
