source: sasmodels/example/model_ellipsoid_hayter_msa.py @ 65314f7

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Last change on this file since 65314f7 was 8a5f021, checked in by Paul Kienzle <pkienzle@…>, 7 years ago

batch fit example: PEP8 cleanup; add .csv output; all pars on one plot; more flexible option handling

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[93d0ea7]1import sys
[1f7792e]2#sys.path.append('path_to_sasmodels')
[93d0ea7]3
[8a5f021]4import numpy as np
5
[93d0ea7]6from bumps.names import *
7from sasmodels.core import load_model
8from sasmodels.bumps_model import Model, Experiment
9from sasmodels.data import load_data, plot_data
10
[8a5f021]11# IMPORT THE DATA USED
12data = load_data(sys.argv[1])
[93d0ea7]13
14#setattr(data, 'qmin', 0.0)
15#setattr(data, 'qmax', 10.0)
16
[8a5f021]17# DEFINE THE MODEL
18kernel = load_model('ellipsoid*hayter_msa')
[93d0ea7]19
[8a5f021]20pars = dict(scale=6.4, background=0.06, sld=0.33, sld_solvent=2.15, radius_polar=14.0,
21            radius_equatorial=24.0, volfraction=0.075, charge=66.373, temperature=298.0,
[93d0ea7]22            concentration_salt=0.001, dielectconst=71.0)
[8a5f021]23
[93d0ea7]24model = Model(kernel, **pars)
25
[8a5f021]26# PARAMETER RANGES (ONLY THOSE PARAMETERS ARE FITTED)
[93d0ea7]27model.scale.range(0, inf)
28model.background.range(-inf, inf)
29#model.sld.range(-inf, inf)
30model.sld_solvent.range(-inf, inf)
31#model.radius_polar.range(0, inf)
32#model.radius_equatorial.range(0, inf)
33#model.volfraction.range(0,0.74)
34#model.charge.range(0, inf)
35#model.temperature.range(0,1000)
36#model.concentration_salt.range(0, 1)
37#model.dielectconst.range(0,inf)
38
39M = Experiment(data=data, model=model)
40
41problem = FitProblem(M)
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