######################################### ### Really important parameters ## to be set to discover what the geometry conventions ## really are maxima_file = "maxima.p" orientation_codes=7 # 8 possibilities look at analyse_maxima_fourier.py theta = 0.0 theta_offset = 0.0 alpha = 50.0 beta = 0.0 angular_step = +0.1 det_origin_X = 1242.06 det_origin_Y = 1258.6 dist = 299.987 pixel_size = 0.172 kappa = 0 omega = 90 # lmbda is not so important in the desperate phase. It just expand the size of the lattice lmbda = 0.6968 ##################################################### ### Other parameters that are generally small or that can ## be refined later like r1,r2,r3 beam_tilt_angle = -0.05118 d1 = 0.04845 d2 = 0.1531 omega_offset = 0 phi = 0 ############# ## ESTIMATION by FOURIER AA=4.899338e+00 BB=4.899338e+00 CC=1.703103e+01 aAA=90.0 ## aBB=90.0 ## set by hand aCC=120.0 ## r3=-6.352717e+01 r2=6.700895e+01 r1=-1.735652e+02 ############################ ############################################### ## optimisation part ### variations around initial values ## of selected variables ## ## More variables could be added, like der_orig_X, but they are already pretty good. ## A finer tuning of these and other variables can also be done ## at Cij fitting time ( to be studied later) ## variations = collections.OrderedDict([ ["r1", minimiser.Variable(0.0,-4,4) ] , ["r2", minimiser.Variable(0,-6,10) ] , ["r3", minimiser.Variable(0.0,-3,3) ] , ["AA", minimiser.Variable(0.0,-0.2,0.2) ] , ["BB", -1 ] , ## to signify that BB varies as AA ( which is -1 in relative position) ["CC", minimiser.Variable(0.0,-0.2,0.2) ] ] ) ## a tolerance. It controls when the fit stops ## ftol = 1.0e-7