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