Changeset 9ed43f4 in sasmodels for sasmodels/models/bcc_paracrystal.py

Timestamp:

Apr 14, 2017 8:50:29 AM (7 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

c11d09f, d77eca8

Parents:

34a9e4e (diff), f2f5413 (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 'master' into ticket-890

File:

• sasmodels/models/bcc_paracrystal.py (modified) (4 diffs)

sasmodels/models/bcc_paracrystal.py

@@ -79 +79 @@
 be accurate.
 
-.. figure:: img/bcc_angle_definition.png
+.. figure:: img/parallelepiped_angle_definition.png
 
-    Orientation of the crystal with respect to the scattering plane.
+    Orientation of the crystal with respect to the scattering plane, when 
+    $\theta = \phi = 0$ the $c$ axis is along the beam direction (the $z$ axis).
 
 References
@@ -99 +100 @@
 """
 
-from numpy import inf
+from numpy import inf, pi
 
 name = "bcc_paracrystal"
@@ -122 +123 @@
               ["sld",         "1e-6/Ang^2",  4,    [-inf, inf], "sld",         "Particle scattering length density"],
               ["sld_solvent", "1e-6/Ang^2",  1,    [-inf, inf], "sld",         "Solvent scattering length density"],
-              ["theta",       "degrees",    60,    [-inf, inf], "orientation", "In plane angle"],
-              ["phi",         "degrees",    60,    [-inf, inf], "orientation", "Out of plane angle"],
-              ["psi",         "degrees",    60,    [-inf, inf], "orientation", "Out of plane angle"]
+              ["theta",       "degrees",    60,    [-360, 360], "orientation", "c axis to beam angle"],
+              ["phi",         "degrees",    60,    [-360, 360], "orientation", "rotation about beam"],
+              ["psi",         "degrees",    60,    [-360, 360], "orientation", "rotation about c axis"]
              ]
 # pylint: enable=bad-whitespace, line-too-long
@@ -141 +142 @@
     psi_pd=15, psi_pd_n=0,
     )
+# april 6 2017, rkh add unit tests, NOT compared with any other calc method, assume correct!
+# add 2d test later
+q =4.*pi/220.
+tests = [
+    [{ },
+     [0.001, q, 0.215268], [1.46601394721, 2.85851284174, 0.00866710287078]],
+    [{'theta':20.0,'phi':30,'psi':40.0},(-0.017,0.035),2082.20264399 ],
+    [{'theta':20.0,'phi':30,'psi':40.0},(-0.081,0.011),0.436323144781 ]
+    ]