__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()
