#!/usr/bin/env python # -*- coding: utf-8 -*- import sys from bumps.names import * from sasmodels.core import load_model from sasmodels.bumps_model import Model, Experiment from sasmodels.data import load_data, set_beam_stop, set_top """ IMPORT THE DATA USED """ radial_data = load_data('DEC07267.DAT') set_beam_stop(radial_data, 0.00669, outer=0.025) set_top(radial_data, -.0185) tan_data = load_data('DEC07266.DAT') set_beam_stop(tan_data, 0.00669, outer=0.025) 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 theta = 89.9 if section != "tangential" else 0 phi = 90 kernel = load_model(name, dtype="single") cutoff = 1e-3 if name == "ellipsoid": pars = dict( scale=0.08, background=35, radius_polar=15, radius_equatorial=800, sld=.291, sld_solvent=7.105, theta=theta, phi=phi, theta_pd=0, theta_pd_n=0, theta_pd_nsigma=3, phi_pd=0, phi_pd_n=20, phi_pd_nsigma=3, radius_polar_pd=0.222296, radius_polar_pd_n=1, radius_polar_pd_nsigma=0, radius_equatorial_pd=.000128, radius_equatorial_pd_n=1, radius_equatorial_pd_nsigma=0, ) model = Model(kernel, **pars) # SET THE FITTING PARAMETERS model.radius_polar.range(15, 1000) model.radius_equatorial.range(15, 1000) #model.theta.range(0, 90) #model.theta_pd.range(0,10) model.phi_pd.range(0,20) model.phi.range(0, 180) model.background.range(0,1000) model.scale.range(0, 10) elif name == "lamellar": pars = dict( scale=0.08, background=0.003, thickness=19.2946, sld=5.38,sld_sol=7.105, thickness_pd= 0.37765, thickness_pd_n=10, thickness_pd_nsigma=3, ) model = Model(kernel, **pars) # 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=.01, background=35, sld=.291, sld_solvent=5.77, radius=250, length=178, 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=theta, phi=phi, theta_pd=0, theta_pd_n=0, theta_pd_nsigma=3, phi_pd=10, phi_pd_n=20, phi_pd_nsigma=3) model = Model(kernel, **pars) # SET THE FITTING PARAMETERS model.radius.range(1, 500) model.length.range(1, 5000) #model.theta.range(0, 90) model.phi.range(0, 180) model.phi_pd.range(0, 30) model.radius_pd.range(0, 1) model.length_pd.range(0, 1) model.scale.range(0, 10) model.background.range(0, 100) elif name == "core_shell_cylinder": model = Model(kernel, scale= .031, background=0, radius=19.5, thickness=30, length=22, sld_core=7.105, sld_shell=.291, sld_solvent=7.105, 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=theta, phi=phi, theta_pd=1, theta_pd_n=1, theta_pd_nsigma=3, phi_pd=0, phi_pd_n=20, phi_pd_nsigma=3, ) # 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.phi_pd.range(0,20) #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 = Model(kernel, scale=.08, background=35, radius=20, cap_radius=40, length=400, sld=1, sld_solvent=6.3, 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=theta, phi=phi, theta_pd=0, theta_pd_n=1, theta_pd_nsigma=0, phi_pd=10, phi_pd_n=20, phi_pd_nsigma=0, ) 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.phi_pd.range(0,20) #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 == "triaxial_ellipsoid": pars = dict( scale=0.08, background=35, radius_equat_minor=15, radius_equat_major=20, radius_polar=500, sld=7.105, solvent_sld=.291, radius_equat_minor_pd=.1, radius_equat_minor_pd_n=1, radius_equat_minor_pd_nsigma=0, radius_equat_major_pd=.1, radius_equat_major_pd_n=1, radius_equat_major_pd_nsigma=0, radius_polar_pd=.1, radius_polar_pd_n=1, radius_polar_pd_nsigma=0, theta=theta, 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, ) model = Model(kernel, **pars) # SET THE FITTING PARAMETERS model.radius_equat_minor.range(15, 1000) model.radius_equat_major.range(15, 1000) #model.radius_polar.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 M = Experiment(data=data, model=model) if section == "both": tan_model = Model(model.sasmodel, **model.parameters()) tan_model.phi = model.phi - 90 tan_model.cutoff = cutoff tan_M = Experiment(data=tan_data, model=tan_model) problem = FitProblem([M, tan_M]) else: problem = FitProblem(M) if __name__ == "__main__": problem.plot() import pylab; pylab.show()