######################################### ### 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 + refinement aAA=90.0 ## aBB=90.0 ## set by hand aCC=120.0 ## r1 = -176.115687798 r2 = 66.9371586467 r3 = -61.5221570041 AA = 4.99153172237 BB = 4.99153172237 CC = 17.0098450687 ################################################################ ## which spot to harvest and fit are read from this file ## alternatively you can set collectSpots variable file_maxima = "tagged_maxima.p" ####################################### ### OPTIONS FOR EASY EDITING DO_HARVESTING = 0 DO_CENTERED_HARVESTING = 1 DRY_RUN = 2 FIT = 3 ## Select one of these operations # TODO = DRY_RUN # TODO = DO_HARVESTING # TODO = DO_CENTERED_HARVESTING # TODO = FIT TODO = FIT ########################### # # Temperature and density # just in case # # At room temperature you can simultaneously scale # frequencies and intensity, our fit # so far is insensitive to absolute scale # because the intensity factors are absorbed by # the fitting procedure. This because we dont have an absolute # scale of the absolute intensity : we dont know the exact geometry # of the sample and many other factors Temperature = 300 # Kelvin density = 2.71 # g/cc ftol=1.0e-9 if TODO == FIT : DO_ELASTIC=1 load_from_file= "collection_centered.h5" save_to_file = None fitSpots = True CGUESS={"A11": [15.6, 15.6 ,15.6], "A13": [2.37825229066,-400 ,400 ], "A15": [-2.37825229066,-400 ,400 ], "A33": [7.97 ,-400 ,400 ], "A44": [3.42,-400 ,400 ], "A66": [2.37825229066,-400 ,400 ], } doMinimisation=1 visSim=1 testSpot_beta = 0.06 testSpot_Niter = 80 testSpot_N = 128 if TODO == DRY_RUN: DO_ELASTIC=1 load_from_file= "collection_centered.h5" save_to_file = None fitSpots = True if(TODO==DO_CENTERED_HARVESTING): centering_file ="collection4c.h5" threshold = 100000.0 DeltaQ_max = 0.12 DeltaQ_min = 0.06 load_from_file= None save_to_file = "collection_centered.h5" DO_ELASTIC=1 REPLICA_COLLECTION = 0 badradius=0 if(TODO==DO_HARVESTING): threshold = 100000.0 DeltaQ_max = 0.12 DeltaQ_min = 0.06 load_from_file= None save_to_file = "collection4c.h5" DO_ELASTIC=1 REPLICA_COLLECTION = 0 badradius = 0