Changes in sasmodels/models/sphere.py [0507e09:a34b811] in sasmodels

File:

• sasmodels/models/sphere.py (modified) (3 diffs)

sasmodels/models/sphere.py

@@ -49 +49 @@
 ----------------------------
 
-* **Author:** 
-* **Last Modified by:** 
+* **Author:**
+* **Last Modified by:**
 * **Last Reviewed by:** S King and P Parker **Date:** 2013/09/09 and 2014/01/06
 * **Source added by :** Steve King **Date:** March 25, 2019
@@ -81 +81 @@
 source = ["lib/sas_3j1x_x.c", "sphere.c"]
 have_Fq = True
-effective_radius_type = ["radius"]
+radius_effective_modes = ["radius"]
 
 def random():
@@ -92 +92 @@
 
 tests = [
-    [{}, 0.2, 0.726362],
-    [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1.,
-      "radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
-     0.2, 0.228843],
-    [{"radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
-     0.1, None, None, 120., None, 1.0],
-    [{"@S": "hardsphere"}, 0.1, None],
+     [{}, 0.2, 0.726362], # each test starts with default parameter values inside { }, unless modified. Then Q and expected value of I(Q)
+     [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1.,
+       "radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
+      0.2, 0.2288431],
+    [{"radius": 120., "radius_pd": 0.02, "radius_pd_n":45},
+      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)
+   #  But note P(Q) = F2/volume
+   #  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)]
+   #  for n the number density and <.> the orientation average, and F = integral rho(r) exp(i q . r) dr.
+   #  The number density is volume fraction divided by particle volume.
+   #  Effectively, this leaves F = V drho form, where form is the usual 3 j1(qr)/(qr) or whatever depending on the shape.
+   # [{"@S": "hardsphere"},
+   #    0.01, 55.881884232102124], # this is current value, not verified elsewhere yet
+   # [{"radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
+   #   0.2, 1.233304061, [1850806.119736], 120.0, 8087664.1226, 1.0], # the longer list here checks  F1, F2, R_eff, volume, volume_ratio = call_Fq(kernel, pars)
+   # [{"@S": "hardsphere"},
+   #     0.2, 0.14730859242492958], #  this is current value, not verified elsewhere yet
+    # [{"@S": "hardsphere"},
+    #    0.1, 0.7940350343811906], #  this is current value, not verified elsewhere yet
+    [{"@S": "hardsphere",
+     "radius": 120., "radius_pd": 0.2, "radius_pd_n":45,
+     "volfraction":0.2,
+     "radius_effective":45.0,     # uses this (check)
+     "structure_factor_mode": 1,  # 0 = normal decoupling approximation, 1 = beta(Q) approx
+     "radius_effective_mode": 0   # equivalent sphere, there is only one valid mode for sphere. says -this used r_eff =0 or default 50?
+     }, 0.01, 1316.2990966463444 ],
+    [{"@S": "hardsphere",
+     "radius": 120., "radius_pd": 0.2, "radius_pd_n":45,
+     "volfraction":0.2,
+     "radius_effective":50.0,        # hard sphere structure factor
+     "structure_factor_mode": 1,  # 0 = normal decoupling approximation, 1 = beta(Q) approx
+     "radius_effective_mode": 0   # this used r_eff =0 or default 50?
+     }, 0.01, 1324.7375636587356 ],
+    [{"@S": "hardsphere",
+     "radius": 120., "radius_pd": 0.2, "radius_pd_n":45,
+     "volfraction":0.2,
+     "radius_effective":50.0,        # hard sphere structure factor
+     "structure_factor_mode": 1,  # 0 = normal decoupling approximation, 1 = beta(Q) approx
+     "radius_effective_mode": 1   # this used 120 ???
+     }, 0.01, 1579.2858949296565 ]
 ]
+# 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