def calc_partiality_mproc(i_sel, observations, crystal_init_orientation):
h = observations.indices()[i_sel]
partiality_c_set = flex.double()
a_star_init = sqr(crystal_init_orientation.reciprocal_matrix())
eh = energy_handler()
eh.get_energy_info(file_name_in_img, file_name_in_energy, pickle_filename)
#calculate spot_radisu (rs) from mean_wavelength
spot_radius = calc_spot_radius(a_star_init, observations.indices(), eh.mean_wavelength)
for wavelength, c_weight in zip(eh.wavelength_at_counts, eh.photon_counts_normalized):
ph = partiality_handler(wavelength, spot_radius)
p, dummy = ph.calc_partiality(a_star_init, h)
partiality_c_set.append(p*c_weight)
#correct intensity usinging single color
ph = partiality_handler(eh.mean_wavelength, spot_radius)
p_single, dummy = ph.calc_partiality(a_star_init, h)
I_p_single = observations.data()[i_sel]/p_single
sigI_p_single = observations.sigmas()[i_sel]/p_single
p_multi = sum(partiality_c_set)/sum(eh.photon_counts_normalized)
I_p_multi = observations.data()[i_sel]/p_multi
sigI_p_multi = observations.sigmas()[i_sel]/p_multi
return i_sel, h, p_single, I_p_single, sigI_p_single, p_multi, I_p_multi, sigI_p_multi
def calc_partiality_mproc(calc_partiality_arg, frames):
calc_partiality_arg_tag = calc_partiality_arg.split(':')
frame_no = int(calc_partiality_arg_tag[0])
ry_shift = float(calc_partiality_arg_tag[1])
pickle_filename = frames[frame_no]
trial_results = pickle.load(open(pickle_filename,"rb"))
crystal_init_orientation = trial_results["current_orientation"][0]
wavelength = trial_results["wavelength"]
observations = trial_results["observations"][0]
crystal_pointgroup = trial_results["pointgroup"]
unit_cell = trial_results["current_orientation"][0].unit_cell()
target_unit_cell = unit_cell.parameters()
a_star_init = sqr(crystal_init_orientation.reciprocal_matrix())
eh = energy_handler()
eh.get_energy_info(file_name_in_img, file_name_in_energy, pickle_filename)
#calc spot_radius y and z component
spot_radius = calc_spot_radius(a_star_init, observations.indices(), wavelength)
ry = spot_radius + ry_shift
rz = ry * 0.5
#calc alpha_angle
two_theta = observations.two_theta(wavelength=wavelength).data()
ph = partiality_handler(wavelength, spot_radius)
I_p_aniso = flex.double()
sigI_p_aniso = flex.double()
I_p = flex.double()
sigI_p = flex.double()
for i_sel in range(len(observations.indices())):
h = observations.indices()[i_sel]
p, dummy = ph.calc_partiality(a_star_init, h)
I_p.append(observations.data()[i_sel]/ p)
sigI_p.append(observations.sigmas()[i_sel]/ p)
alpha_angle = two_theta[i_sel]
p_aniso, rs_aniso = ph.calc_partiality_anisotropy(a_star_init, h, ry, rz, alpha_angle)
I_p_aniso.append(observations.data()[i_sel]/ p_aniso)
sigI_p_aniso.append(observations.sigmas()[i_sel]/ p_aniso)
observations_p = observations.customized_copy(data=I_p, sigmas=sigI_p)
observations_p_aniso = observations.customized_copy(data=I_p_aniso, sigmas=sigI_p_aniso)
return frame_no, observations_p, observations_p_aniso, (ry, rz, spot_radius)