Changeset eb3eb38 in sasmodels


Ignore:
Timestamp:
Sep 5, 2018 7:30:25 AM (7 months ago)
Author:
butler
Branches:
master, ticket-608-user-defined-weights, ticket_1156
Children:
ee5fc99
Parents:
da1c8d1
Message:

Fix fractal core shell model

remove VR function and VR test. Add unit test on a range of q based on
NIST IGOR macro outputs

File:
1 edited

Legend:

Unmodified
Added
Removed
  • sasmodels/models/fractal_core_shell.py

    ref07e95 reb3eb38  
    8888    ["sld_shell",   "1e-6/Ang^2", 2.0,  [-inf, inf], "sld",    "Sphere shell scattering length density"], 
    8989    ["sld_solvent", "1e-6/Ang^2", 3.0,  [-inf, inf], "sld",    "Solvent scattering length density"], 
    90     ["volfraction", "",           1.0,  [0.0, inf],  "",       "Volume fraction of building block spheres"], 
     90    ["volfraction", "",           0.05,  [0.0, inf],  "",       "Volume fraction of building block spheres"], 
    9191    ["fractal_dim",    "",        2.0,  [0.0, 6.0],  "",       "Fractal dimension"], 
    9292    ["cor_length",  "Ang",      100.0,  [0.0, inf],  "",       "Correlation length of fractal-like aggregates"], 
     
    134134    return radius + thickness 
    135135 
    136 def VR(radius, thickness): 
    137     """ 
    138         Volume ratio 
    139         @param radius: core radius 
    140         @param thickness: shell thickness 
    141     """ 
    142     whole = 4.0/3.0 * pi * (radius + thickness)**3 
    143     core = 4.0/3.0 * pi * radius**3 
    144     return whole, whole-core 
     136tests = [[{'radius': 20.0, 'thickness': 10.0}, 'ER', 30.0], 
    145137 
    146 tests = [[{'radius': 20.0, 'thickness': 10.0}, 'ER', 30.0], 
    147          [{'radius': 20.0, 'thickness': 10.0}, 'VR', 0.703703704]] 
    148  
    149 #         # The SasView test result was 0.00169, with a background of 0.001 
    150 #         # They are however wrong as we now know.  IGOR might be a more 
    151 #         # appropriate source. Otherwise will just have to assume this is now 
    152 #         # correct and self generate a correct answer for the future. Until we 
    153 #         # figure it out leave the tests commented out 
    154 #         [{'radius': 60.0, 
    155 #           'thickness': 10.0, 
    156 #           'sld_core': 1.0, 
    157 #           'sld_shell': 2.0, 
    158 #           'sld_solvent': 3.0, 
    159 #           'background': 0.0 
    160 #          }, 0.015211, 692.84]] 
     138#         # At some point the SasView 3.x test result was deemed incorrect. The 
     139          #following tests were verified against NIST IGOR macros ver 7.850. 
     140          #NOTE: NIST macros do only provide for a polydispers core (no option 
     141          #for a poly shell or for a monodisperse core.  The results seemed 
     142          #extremely sensitive to the core PD, varying non monotonically all 
     143          #the way to a PD of 1e-6. From 1e-6 to 1e-9 no changes in the 
     144          #results were observed and the values below were taken using PD=1e-9. 
     145          #Non-monotonically = I(0.001)=188 to 140 to 177 back to 160 etc. 
     146         [{'radius': 20.0, 
     147           'thickness': 5.0, 
     148           'sld_core': 3.5, 
     149           'sld_shell': 1.0, 
     150           'sld_solvent': 6.35, 
     151           'volfraction': 0.05, 
     152           'background': 0.0}, 
     153           [0.001,0.00291,0.0107944,0.029923,0.100726,0.476304], 
     154           [177.146,165.151,84.1596,20.1466,1.40906,0.00622666]]] 
Note: See TracChangeset for help on using the changeset viewer.