Changeset 63d4dd1 in sasmodels for sasmodels/models/pearl_necklace.py

Timestamp:

Nov 9, 2018 3:25:10 PM (5 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

7126c04

Parents:

599993b9 (diff), cf3d0ce (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.

Message:

Merge branch 'beta_approx' into ticket-1015-gpu-mem-error

File:

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

sasmodels/models/pearl_necklace.py

@@ -53 +53 @@
 R Schweins and K Huber, *Particle Scattering Factor of Pearl Necklace Chains*,
 *Macromol. Symp.* 211 (2004) 25-42 2004
+L. Onsager, Ann. New York Acad. Sci. 51, 627-659 (1949). 
 """
 
@@ -95 +96 @@
 source = ["lib/sas_Si.c", "lib/sas_3j1x_x.c", "pearl_necklace.c"]
 single = False  # use double precision unless told otherwise
-
-def volume(radius, edge_sep, thick_string, num_pearls):
-    """
-    Calculates the total particle volume of the necklace.
-    Redundant with form_volume.
-    """
-    num_pearls = int(num_pearls + 0.5)
-    number_of_strings = num_pearls - 1.0
-    string_vol = edge_sep * pi * pow((thick_string / 2.0), 2.0)
-    pearl_vol = 4.0 /3.0 * pi * pow(radius, 3.0)
-    total_vol = number_of_strings * string_vol
-    total_vol += num_pearls * pearl_vol
-    return total_vol
-
-def ER(radius, edge_sep, thick_string, num_pearls):
-    """
-    Calculation for effective radius.
-    """
-    num_pearls = int(num_pearls + 0.5)
-    tot_vol = volume(radius, edge_sep, thick_string, num_pearls)
-    rad_out = (tot_vol/(4.0/3.0*pi)) ** (1./3.)
-    return rad_out
-
+effective_radius_type = [
+    "equivalent volume sphere", 
+    ]
+    
 def random():
     radius = 10**np.random.uniform(1, 3) # 1 - 1000
@@ -140 +122 @@
             thick_string_pd=0.2, thick_string_pd_n=5,
            )
-
-tests = [[{}, 0.001, 17380.245], [{}, 'ER', 115.39502]]
+# ER function is not being used here, not that it is likely very sensible to 
+# include an S(Q) with this model, the default in sasview 5.0 would be to the 
+# "unconstrained" radius_effective.
+#tests = [[{}, 0.001, 17380.245], [{}, 'ER', 115.39502]]
+tests = [[{}, 0.001, 17380.245]]