Changeset 84db7a5 in sasmodels for sasmodels

Timestamp:

Mar 17, 2016 8:47:47 AM (8 years ago)

Author:

krzywon

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, release_v0.94, release_v0.95, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

6824af5

Parents:

4373d62

Message:

Updated sesans scripting to be more command line focused AND modified hardsphere to effect_radius.

Location:

sasmodels

Files:

• data.py (modified) (2 diffs)
• models/hardsphere.py (modified) (6 diffs)

sasmodels/data.py

@@ -440 +440 @@
 
     if use_data or use_theory:
+        is_tof = np.any(data.lam!=data.lam[0])
         if num_plots > 1:
             plt.subplot(1, num_plots, 1)
         if use_data:
-            plt.errorbar(data.x, data.y, yerr=data.dy)
+            if is_tof:
+                plt.errorbar(data.x, np.log(data.y)/(data.lam*data.lam), yerr=data.dy/data.y/(data.lam*data.lam))
+            else:
+                plt.errorbar(data.x, data.y, yerr=data.dy)
         if theory is not None:
-            plt.plot(data.x, theory, '-', hold=True)
+            if is_tof:
+                plt.plot(data.x, np.log(theory)/(data.lam*data.lam), '-', hold=True)
+            else:
+                plt.plot(data.x, theory, '-', hold=True)
         if limits is not None:
             plt.ylim(*limits)
-        plt.xlabel('spin echo length (nm)')
-        plt.ylabel('polarization (P/P0)')
+
+        plt.xlabel('spin echo length ({})'.format(data._xunit))
+        if is_tof:
+            plt.ylabel('(Log (P/P$_0$))/$\lambda^2$')
+        else:
+            plt.ylabel('polarization (P/P0)')
+
 
     if resid is not None:
@@ -455 +467 @@
             plt.subplot(1, num_plots, (use_data or use_theory) + 1)
         plt.plot(data.x, resid, 'x')
-        plt.xlabel('spin echo length (nm)')
+        plt.xlabel('spin echo length ({})'.format(data._xunit))
         plt.ylabel('residuals (P/P0)')
 

sasmodels/models/hardsphere.py

@@ -7 +7 @@
 the maths needs to be modified (no \Beta(Q) correction yet in sasview).
 
-radius_effective is the effective hard sphere radius.
+effect_radius is the effective hard sphere radius.
 volfraction is the volume fraction occupied by the spheres.
 
@@ -53 +53 @@
         systems. Though strictly the maths needs to be modified -
     which sasview does not do yet.
-    radius_effective is the hard sphere radius
+    effect_radius is the hard sphere radius
     volfraction is the volume fraction occupied by the spheres.
 """
@@ -60 +60 @@
 
 #             ["name", "units", default, [lower, upper], "type","description"],
-parameters = [["radius_effective", "Ang", 50.0, [0, inf], "volume",
+parameters = [["effect_radius", "Ang", 50.0, [0, inf], "volume",
                "effective radius of hard sphere"],
               ["volfraction", "", 0.2, [0, 0.74], "",
@@ -75 +75 @@
       double D,A,B,G,X,X2,X4,S,C,FF,HARDSPH;
 
-      if(fabs(radius_effective) < 1.E-12) {
+      if(fabs(effect_radius) < 1.E-12) {
                HARDSPH=1.0;
                return(HARDSPH);
@@ -84 +84 @@
       A= (1.+2.*volfraction)*D;
       A *=A;
-      X=fabs(q*radius_effective*2.0);
+      X=fabs(q*effect_radius*2.0);
 
       if(X < 5.E-06) {
@@ -147 +147 @@
 # VR defaults to 1.0
 
-demo = dict(radius_effective=200, volfraction=0.2, radius_effective_pd=0.1, radius_effective_pd_n=40)
+demo = dict(effect_radius=200, volfraction=0.2, effect_radius_pd=0.1, effect_radius_pd_n=40)
 oldname = 'HardsphereStructure'
-oldpars = dict(radius_effective="effect_radius",radius_effective_pd="effect_radius_pd",radius_effective_pd_n="effect_radius_pd_n")
+oldpars = dict(effect_radius="effect_radius",effect_radius_pd="effect_radius_pd",effect_radius_pd_n="effect_radius_pd_n")
 # Q=0.001 is in the Taylor series, low Q part, so add Q=0.1, assuming double precision sasview is correct
 tests = [
-        [ {'scale': 1.0, 'background' : 0.0, 'radius_effective' : 50.0, 'volfraction' : 0.2,
-           'radius_effective_pd' : 0}, [0.001,0.1], [0.209128,0.930587]]
+        [ {'scale': 1.0, 'background' : 0.0, 'effect_radius' : 50.0, 'volfraction' : 0.2,
+           'effect_radius_pd' : 0}, [0.001,0.1], [0.209128,0.930587]]
         ]
 # ADDED by: RKH  ON: 16Mar2016  using equations from FISH as better than orig sasview, see notes above. Added Taylor expansions at small Q,