1 ######################################### ### Really important parameters ## to be set to discover what the geometry conventions ## really are orientation_codes=5 # 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 dist = 244.31059 pixel_size = 0.172 kappa = 2.25396653702 omega = 89.57298 det_origin_X=731.071873845 det_origin_Y=1665.81842237 # lmbda is not so important in the desperate phase. It just expand the size of the lattice lmbda = 0.68894 ##################################################### ### Other parameters that are generally small or that can ## be refined later like r1,r2,r3 beam_tilt_angle = 0.13396 d1 = -0.146084537931 d2 = 0.171515179405 omega_offset = 0 phi = 0 ################################## # AA,BB,CC r1,r2,r3 : we will find them later ############################" ## aAA, aBB, aCC... later ################################################ ###### peaks positions are read from this file maxima_file = "tagged_maxima.p" ########################################################################### ## we are going to visualise the spots distribution in reciprocal 3D space ## transform_only = 0 ## ESTIMATION by FOURIER AA=4.255178e+00 BB=4.255178e+00 CC=4.255178e+00 aAA=90 aBB=90 # fixed aCC=90 r3=1.654992e+02 r2=8.877376e+01 r1=-8.946453e+01 ############# ## FOLLOWING PARAMETERS ARE QUATERNIONS COEFFICIENTS. ############# ## TOBEUSED WITH USEQUAT=True USEQUAT=True r1=4.294775e-01 r2=5.616485e-01 r3=4.414863e-01 ############################ variations = collections.OrderedDict([ ## You can add more variables here to optimise them : ### omega, kappa, d1,d2, det_origin_X etcetera ["r1", minimiser.Variable(0.0,-1.00,1.00) ] , ["r2", minimiser.Variable(0,-1.00,1.00) ] , ["r3", minimiser.Variable(0.0,-1.00,1.00) ] , ["AA", minimiser.Variable(0.0,-0.1,0.1) ] , ["BB", -1 ] , ["CC", -1 ] , ] ) ftol=1.0e-7