Changeset 0d5dc05 in sasmodels for sasmodels/models/sphere.py

Timestamp:

Mar 31, 2019 9:33:49 AM (5 years ago)

Author:

GitHub <noreply@…>

Branches:

master

Children:

f8060c5

Parents:

be0942c (diff), 7050455 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Steve K <smk78@…> (03/31/19 09:33:49)

git-committer:

GitHub <noreply@…> (03/31/19 09:33:49)

Message:

Merge branch 'master' into ticket-1263-source-link

File:

• sasmodels/models/sphere.py (modified) (7 diffs)

sasmodels/models/sphere.py

@@ -36 +36 @@
 References
 ----------
- 
+
 .. [#] A Guinier and G. Fournet, *Small-Angle Scattering of X-Rays*,
    John Wiley and Sons, New York, (1955)
-
-Source
-------
-
-`sphere.py <https://github.com/SasView/sasmodels/blob/master/sasmodels/models/sphere.py>`_
-
-`sphere.c <https://github.com/SasView/sasmodels/blob/master/sasmodels/models/sphere.c>`_
 
 Authorship and Verification
@@ -53 +46 @@
 * **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
 """
 
@@ -93 +85 @@
 #2345678901234567890123456789012345678901234567890123456789012345678901234567890
 tests = [
-     [{}, 0.2, 0.726362], # each test starts with default parameter values 
+     [{}, 0.2, 0.726362], # each test starts with default parameter values
      #            inside { }, unless modified. Then Q and expected value of I(Q)
-     # putting None for an expected result will pass the test if there are no 
+     # putting None for an expected result will pass the test if there are no
      # errors from the routine, but without any check on the value of the result
     [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1.,
-       "radius": 120.}, [0.01,0.1,0.2], 
+       "radius": 120.}, [0.01,0.1,0.2],
      [1.34836265e+04, 6.20114062e+00, 1.04733914e-01]],
      [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1.,
-     #  careful tests here R=120 Pd=.2, then with S(Q) at default Reff=50 
+     #  careful tests here R=120 Pd=.2, then with S(Q) at default Reff=50
      #  (but this gets changed to 120) phi=0,2
        "radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
-      [0.01,0.1,0.2], [1.74395295e+04, 3.68016987e+00, 2.28843099e-01]],  
+      [0.01,0.1,0.2], [1.74395295e+04, 3.68016987e+00, 2.28843099e-01]],
      # a list of Q values and list of expected results is also possible
     [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1.,
      "radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
-      0.01, 335839.88055473, 1.41045057e+11, 120.0, 8087664.122641933, 1.0], 
-     # the longer list here checks  F1, F2, R_eff, volume, volume_ratio 
+      0.01, 335839.88055473, 1.41045057e+11, 120.0, 8087664.122641933, 1.0],
+     # the longer list here checks  F1, F2, R_eff, volume, volume_ratio
     [{"radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
-      0.1, 482.93824329, 29763977.79867414, 120.0, 8087664.122641933, 1.0], 
+      0.1, 482.93824329, 29763977.79867414, 120.0, 8087664.122641933, 1.0],
     [{"radius": 120., "radius_pd": 0.2, "radius_pd_n":45},
       0.2, 1.23330406, 1850806.1197361, 120.0, 8087664.122641933, 1.0],
    #  But note P(Q) = F2/volume
-   #  F and F^2 are "unscaled", with for  n <F F*>S(q) or for beta approx 
+   #  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 
+   #  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 
+   #  Effectively, this leaves F = V drho form, where form is the usual
    #  3 j1(qr)/(qr) or whatever depending on the shape.
    # @S RESULTS using F1 and F2 from the longer test strng above:
@@ -128 +120 @@
    # with by default scale=1.0, background=0.001
    # NOTE currently S(Q) volfraction is also included in scaling
-   #  structure_factor_mode 0 = normal decoupling approx, 
+   #  structure_factor_mode 0 = normal decoupling approx,
    #                        1 = beta(Q) approx
-   # radius_effective_mode  0 is for free choice, 
+   # radius_effective_mode  0 is for free choice,
    #                        1 is use radius from F2(Q)
    #    (sphere only has two choices, other models may have more)
@@ -136 +128 @@
      "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,  # mode 0 = normal decoupling approx, 
+     "structure_factor_mode": 1,  # mode 0 = normal decoupling approx,
      #                                   1 = beta(Q) approx
-     "radius_effective_mode": 0   # this used default hardsphere Reff=50    
+     "radius_effective_mode": 0   # this used default hardsphere Reff=50
      }, [0.01,0.1,0.2], [1.32473756e+03, 7.36633631e-01, 4.67686201e-02]  ],
     [{"@S": "hardsphere",
@@ -145 +137 @@
      "radius_effective":45.0,     # explicit Reff over rides either 50 or 120
      "structure_factor_mode": 1,  # beta approx
-     "radius_effective_mode": 0   # 
+     "radius_effective_mode": 0   #
      }, 0.01, 1316.2990966463444 ],
     [{"@S": "hardsphere",
@@ -152 +144 @@
      "radius_effective":120.0,    # over ride Reff
      "structure_factor_mode": 1,  # beta approx
-     "radius_effective_mode": 0   # (mode=1 here also uses 120) 
+     "radius_effective_mode": 0   # (mode=1 here also uses 120)
      }, [0.01,0.1,0.2], [1.57928589e+03, 7.37067923e-01, 4.67686197e-02  ]],
     [{"@S": "hardsphere",