#!/usr/bin/env python # -*- coding: utf-8 -*- import sys from bumps.names import * from sasmodels import bumps_model as sas """ IMPORT THE DATA USED """ radial_data = sas.load_data('DEC07267.DAT') sas.set_beam_stop(radial_data, 0.00669, outer=0.025) sas.set_top(radial_data, -.0185) tan_data = sas.load_data('DEC07266.DAT') sas.set_beam_stop(tan_data, 0.00669, outer=0.025) sas.set_top(tan_data, -.0185) #sas.set_half(tan_data, 'right') name = "ellipsoid" if len(sys.argv) < 2 else sys.argv[1] section = "radial" if len(sys.argv) < 3 else sys.argv[2] if section not in ("radial","tangential","both"): raise ValueError("section %r should be 'radial', 'tangential' or 'both'" % section) data = radial_data if section != "tangential" else tan_data phi = 0 if section != "tangential" else 90 kernel = sas.load_model(name, dtype="single") cutoff = 1e-3 if name == "ellipsoid": model = sas.BumpsModel(data, kernel, scale=0.08, rpolar=15, requatorial=800, sld=.291, solvent_sld=7.105, background=0, theta=90, phi=phi, theta_pd=15, theta_pd_n=40, theta_pd_nsigma=3, rpolar_pd=0.222296, rpolar_pd_n=1, rpolar_pd_nsigma=0, requatorial_pd=.000128, requatorial_pd_n=1, requatorial_pd_nsigma=0, phi_pd=0, phi_pd_n=20, phi_pd_nsigma=3, ) # SET THE FITTING PARAMETERS #model.rpolar.range(15, 1000) #model.requatorial.range(15, 1000) #model.theta_pd.range(0, 360) #model.background.range(0,1000) model.scale.range(0, 10) elif name == "lamellar": model = sas.BumpsModel(data, kernel, scale=0.08, thickness=19.2946, sld=5.38,sld_sol=7.105, background=0.003, thickness_pd= 0.37765, thickness_pd_n=10, thickness_pd_nsigma=3, ) # SET THE FITTING PARAMETERS #model.thickness.range(0, 1000) #model.scale.range(0, 1) #model.thickness_pd.range(0, 1000) #model.background.range(0, 1000) model.sld.range(0, 1) elif name == "cylinder": """ pars = dict(scale=0.0023, radius=92.5, length=798.3, sld=.29, solvent_sld=7.105, background=5, theta=0, phi=phi, theta_pd=22.11, theta_pd_n=5, theta_pd_nsigma=3, radius_pd=.0084, radius_pd_n=10, radius_pd_nsigma=3, length_pd=0.493, length_pd_n=10, length_pd_nsigma=3, phi_pd=0, phi_pd_n=5, phi_pd_nsigma=3,) """ pars = dict( scale=.01, background=35, sld=.291, solvent_sld=5.77, radius=250, length=178, theta=90, phi=phi, radius_pd=0.1, radius_pd_n=5, radius_pd_nsigma=3, length_pd=0.1,length_pd_n=5, length_pd_nsigma=3, theta_pd=10, theta_pd_n=50, theta_pd_nsigma=3, phi_pd=0, phi_pd_n=10, phi_pd_nsigma=3) model = sas.BumpsModel(data, kernel, **pars) # SET THE FITTING PARAMETERS model.radius.range(1, 500) model.length.range(1, 5000) model.theta.range(-90,100) model.theta_pd.range(0, 30) model.theta_pd_n = model.theta_pd + 5 model.radius_pd.range(0, 1) model.length_pd.range(0, 2) model.scale.range(0, 10) model.background.range(0, 100) elif name == "core_shell_cylinder": model = sas.BumpsModel(data, kernel, scale= .031, radius=19.5, thickness=30, length=22, core_sld=7.105, shell_sld=.291, solvent_sld=7.105, background=0, theta=0, phi=phi, radius_pd=0.26, radius_pd_n=10, radius_pd_nsigma=3, length_pd=0.26, length_pd_n=10, length_pd_nsigma=3, thickness_pd=1, thickness_pd_n=1, thickness_pd_nsigma=1, theta_pd=1, theta_pd_n=10, theta_pd_nsigma=3, phi_pd=0.1, phi_pd_n=1, phi_pd_nsigma=1, ) # SET THE FITTING PARAMETERS #model.radius.range(115, 1000) #model.length.range(0, 2500) #model.thickness.range(18, 38) #model.thickness_pd.range(0, 1) #model.phi.range(0, 90) #model.radius_pd.range(0, 1) #model.length_pd.range(0, 1) #model.theta_pd.range(0, 360) #model.background.range(0,5) model.scale.range(0, 1) elif name == "capped_cylinder": model = sas.BumpsModel(data, kernel, scale=.08, radius=20, cap_radius=40, length=400, sld_capcyl=1, sld_solv=6.3, background=0, theta=0, phi=phi, radius_pd=.1, radius_pd_n=5, radius_pd_nsigma=3, cap_radius_pd=.1, cap_radius_pd_n=5, cap_radius_pd_nsigma=3, length_pd=.1, length_pd_n=1, length_pd_nsigma=0, theta_pd=.1, theta_pd_n=1, theta_pd_nsigma=0, phi_pd=.1, phi_pd_n=1, phi_pd_nsigma=0, dtype=dtype) model.scale.range(0, 1) elif name == "triaxial_ellipsoid": model = sas.BumpsModel(data, kernel, scale=0.08, req_minor=15, req_major=20, rpolar=500, sldEll=7.105, solvent_sld=.291, background=5, theta=0, phi=phi, psi=0, theta_pd=20, theta_pd_n=40, theta_pd_nsigma=3, phi_pd=.1, phi_pd_n=1, phi_pd_nsigma=0, psi_pd=30, psi_pd_n=1, psi_pd_nsigma=0, req_minor_pd=.1, req_minor_pd_n=1, req_minor_pd_nsigma=0, req_major_pd=.1, req_major_pd_n=1, req_major_pd_nsigma=0, rpolar_pd=.1, rpolar_pd_n=1, rpolar_pd_nsigma=0, dtype=dtype) # SET THE FITTING PARAMETERS model.req_minor.range(15, 1000) model.req_major.range(15, 1000) #model.rpolar.range(15, 1000) #model.background.range(0,1000) #model.theta_pd.range(0, 360) #model.phi_pd.range(0, 360) #model.psi_pd.range(0, 360) else: print "No parameters for %s"%name sys.exit(1) model.cutoff = cutoff if section == "both": tan_model = sas.BumpsModel(tan_data, model.model, model.parameters()) tan_model.phi = model.phi - 90 tan_model.cutoff = cutoff problem = FitProblem([model, tan_model]) else: problem = FitProblem(model)