def check_scatter_iq(value):
"""
Check two processor, algorithm pairs against each other for IQ calculation
:param value:
:return:
"""
# set everything up
atoms, exp = value[:2]
scat = ElasticScatter(exp_dict=exp, verbose=True)
proc1, alg1 = value[-1][0]
proc2, alg2 = value[-1][1]
# run algorithm 1
scat.set_processor(proc1, alg1)
ans1 = scat.get_iq(atoms)
# run algorithm 2
scat.set_processor(proc2, alg2)
ans2 = scat.get_iq(atoms)
# test
stats_check(ans1, ans2, rtol, atol)
assert_allclose(ans1, ans2, rtol=rtol, atol=atol)
# make certain we did not give back the same pointer
assert ans1 is not ans2
def check_scatter_consistancy(value):
atoms, exp = value[0:2]
proc, alg = value[-1]
scat = ElasticScatter(exp_dict=exp, verbose=True)
scat.set_processor(proc, alg)
ans = scat.get_pdf(atoms)
ans1 = scat.get_fq(atoms)
print(len(ans1))
print(scat.get_scatter_vector().shape)
ans2 = scat.get_sq(atoms)
print(len(ans2))
ans3 = scat.get_iq(atoms)
def check_scatter_iq(value):
"""
Smoke test for IQ
:param value:
:return:
"""
atoms, exp = value[0:2]
proc, alg = value[-1]
scat = ElasticScatter(exp_dict=exp, verbose=True)
scat.set_processor(proc, alg)
# Test a set of different sized ensembles
ans = scat.get_iq(atoms)
# Check that Scatter gave back something
assert ans is not None
# Check that all the values are not zero
assert np.any(ans)
del atoms, exp, proc, alg, scat, ans
return
__author__ = 'christopher'
# atoms = Atoms('Au4', [[0, 0, 0], [3, 0, 0], [0, 3, 0], [3, 3, 0]])
atoms = ase.io.read('/mnt/work-data/dev/IID_data/db_test/PDF_LAMMPS_587.traj')
scat = ElasticScatter()
scat.update_experiment({'qmax': 8, 'qmin': .5})
s = scat.get_scatter_vector()
k = 100
i_max, j_max = k, k
pixel_array = np.zeros((i_max, j_max))
for i in range(i_max):
for j in range(j_max):
pixel_array[i, j] = np.sqrt(i**2 + j**2)
pixel_array /= np.max(pixel_array)
pixel_array *= np.max(s)
img = scat.get_2d_scatter(atoms, pixel_array)
print img.shape
# plt.imshow(pixel_array)
print np.max(img), np.min(img)
plt.imshow(img, aspect='auto')
plt.colorbar()
plt.show()
plt.plot(scat.get_iq(atoms))
plt.show()
# atoms = Atoms('Au4', [[0, 0, 0], [3, 0, 0], [0, 3, 0], [3, 3, 0]])
atoms = ase.io.read('/mnt/work-data/dev/IID_data/db_test/PDF_LAMMPS_587.traj')
scat = ElasticScatter()
scat.update_experiment({'qmax': 8, 'qmin': .5})
s = scat.get_scatter_vector()
k = 100
i_max, j_max = k, k
pixel_array = np.zeros((i_max, j_max))
for i in range(i_max):
for j in range(j_max):
pixel_array[i, j] = np.sqrt(i ** 2 + j ** 2)
pixel_array /= np.max(pixel_array)
pixel_array *= np.max(s)
img = scat.get_2d_scatter(atoms, pixel_array)
print img.shape
# plt.imshow(pixel_array)
print np.max(img), np.min(img)
plt.imshow(img, aspect='auto')
plt.colorbar()
plt.show()
plt.plot(scat.get_iq(atoms))
plt.show()
