Changeset 6140894 in sasmodels


Ignore:
Timestamp:
Mar 28, 2019 1:19:16 PM (8 weeks ago)
Author:
richardh
Branches:
master, ticket-1257-vesicle-product, ticket_1156, ticket_822_more_unit_tests
Children:
3709366
Parents:
d8e81f7
Message:

removed nerge text from model_test, more notes in sphere.py

Location:
sasmodels
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • sasmodels/model_test.py

    rd8e81f7 r6140894  
    247247                                           platform=self.platform) 
    248248                    # run the tests 
    249 <<<<<<< HEAD 
    250249                    #self.info = ps_model.info 
    251250                    #print("SELF.INFO PARAMS!!!",[p.id for p in self.info.parameters.call_parameters]) 
    252251                    #print("PS MODEL PARAMETERS:",[p.id for p in ps_model.info.parameters.call_parameters]) 
    253 ======= 
    254 >>>>>>> 2ed7de04217c5103c5fd8d7c14e29e04923269d5 
    255252                    results.append(self.run_one(ps_model, ps_test)) 
    256253 
  • sasmodels/models/sphere.py

    rb39bf3b r6140894  
    7575              ["sld_solvent", "1e-6/Ang^2", 6, [-inf, inf], "sld", 
    7676               "Solvent scattering length density"], 
    77               ["radius", "Ang", 45, [0, inf], "volume", 
     77              ["radius", "Ang", 50, [0, inf], "volume", 
    7878               "Sphere radius"], 
    7979             ] 
     
    9292 
    9393tests = [ 
    94    #  [{}, 0.2, 0.726362], 
    95    #  [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1., 
    96    #    "radius": 120., "radius_pd": 0.2, "radius_pd_n":45}, 
    97    #   0.2, 0.2288431], 
    98    # [{"radius": 120., "radius_pd": 0.02, "radius_pd_n":45}, 
    99    #   0.2, 792.0646662454202, [1166737.0473152], 120.0, 7246723.820358589, 1.0], # the longer list here checks  F1, F2, R_eff, volume, volume_ratio = call_Fq(kernel, pars) 
    100    #  #          But note P(Q) = F2/volume,  F1 and F2 are vectors, for some reason only F2 needs square brackets 
    101    #  #          BUT what is scaling of F1 ???  At low Pd F2 ~ F1^2 ? 
     94     [{}, 0.2, 0.726362], # each test starts with default parameter values inside { }, unless modified. Then Q and expected value of I(Q) 
     95     [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1., 
     96       "radius": 120., "radius_pd": 0.2, "radius_pd_n":45}, 
     97      0.2, 0.2288431], 
     98    [{"radius": 120., "radius_pd": 0.02, "radius_pd_n":45}, 
     99      0.2, 792.0646662454202, 1166737.0473152, 120.0, 7246723.820358589, 1.0], # the longer list here checks  F1, F2, R_eff, volume, volume_ratio = call_Fq(kernel, pars) 
     100   #  But note P(Q) = F2/volume 
     101   #  F and F^2 are "unscaled", with for  n <F F*>S(q) or for beta approx I(q) = n [<F F*> + <F><F*> (S(q) - 1)]  
     102   #  for n the number density and <.> the orientation average, and F = integral rho(r) exp(i q . r) dr.   
     103   #  The number density is volume fraction divided by particle volume.   
     104   #  Effectively, this leaves F = V drho form, where form is the usual 3 j1(qr)/(qr) or whatever depending on the shape. 
    102105   # [{"@S": "hardsphere"}, 
    103106   #    0.01, 55.881884232102124], # this is current value, not verified elsewhere yet 
     
    111114     "radius": 120., "radius_pd": 0.2, "radius_pd_n":45, 
    112115     "volfraction":0.2, 
    113      "radius_effective":45.0,        # hard sphere structure factor 
    114      "structure_factor_mode": 1,  # decoupling approximation 
    115      #"effective_radius_type": 1 # equivalent sphere   Currently have hardwired model_test to accept radius_effective 
    116      # direct_model has the name & value BUT does it get passed to S(Q)???  What about volfracion, plus the many parameters used by other S(Q) ? 
    117      # effective_radius_type does NOT appear in the list, has it been stripped out??? 
    118      }, 0.01, 0.7940350343881906], 
    119         # [{"@S": "hardsphere",          # hard sphere structure factor 
    120     # "structure_factor_mode": 2,  #  -  WHY same result? 
    121     # "effective_radius_type": 2, "radius_effective":23.0    # 
    122         #  }, 0.1, 0.7940350343881906] 
     116     "radius_effective":45.0,     # uses this (check) 
     117     "structure_factor_mode": 1,  # 0 = normal decoupling approximation, 1 = beta(Q) approx 
     118     "radius_effective_mode": 0   # equivalent sphere, there is only one valid mode for sphere. says -this used r_eff =0 or default 50? 
     119     }, 0.01, 1316.2990966463444 ], 
     120    [{"@S": "hardsphere", 
     121     "radius": 120., "radius_pd": 0.2, "radius_pd_n":45, 
     122     "volfraction":0.2, 
     123     "radius_effective":50.0,        # hard sphere structure factor 
     124     "structure_factor_mode": 1,  # 0 = normal decoupling approximation, 1 = beta(Q) approx 
     125     "radius_effective_mode": 0   # this used r_eff =0 or default 50? 
     126     }, 0.01, 1324.7375636587356 ],    
     127    [{"@S": "hardsphere", 
     128     "radius": 120., "radius_pd": 0.2, "radius_pd_n":45, 
     129     "volfraction":0.2, 
     130     "radius_effective":50.0,        # hard sphere structure factor 
     131     "structure_factor_mode": 1,  # 0 = normal decoupling approximation, 1 = beta(Q) approx 
     132     "radius_effective_mode": 1   # this used 120 ??? 
     133     }, 0.01, 1579.2858949296565 ]    
    123134] 
    124135# putting None for expected result will pass the test if there are no errors from the routine, but without any check on the value of the result 
Note: See TracChangeset for help on using the changeset viewer.