Changeset 502c7b8 in sasmodels for explore

Timestamp:

Aug 7, 2018 5:14:59 PM (6 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:

7b0abf8

Parents:

cdd676e (diff), 01c8d9e (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 remote-tracking branch 'greg/beta_approx' into beta_approx

Location:

explore/beta

Files:

• sasfit_compare.py (modified) (7 diffs)
• HSS_SQ.m (added)
• data_files/testPolydisperseGaussianSphere.dat (added)
• data_files/testPolydisperseGaussianSphere2.dat (added)
• sphereFormFactor.m (added)
• testPolyDiseperseSphricalBeta.m (added)

explore/beta/sasfit_compare.py

@@ -3 +3 @@
 import sys, os
 BETA_DIR = os.path.dirname(os.path.realpath(__file__))
-SASMODELS_DIR = os.path.dirname(os.path.dirname(BETA_DIR))
+#SASMODELS_DIR = os.path.dirname(os.path.dirname(BETA_DIR))
+SASMODELS_DIR = r"C:\Source\sasmodels"
 sys.path.insert(0, SASMODELS_DIR)
 
@@ -61 +62 @@
     calculator = DirectModel(data, model,cutoff=0)
     calculator.pars = pars.copy()
-    calculator.pars.setdefault('background', 1e-3)
+    calculator.pars.setdefault('background', 0)
     return calculator
 
@@ -231 +232 @@
         #     = F2/total_volume
         IQD = F2/average_volume*1e-4*volfraction
+        F1 *= 1e-2  # Yun is using sld in 1/A^2, not 1e-6/A^2
+        F2 *= 1e-4
     elif norm == 'yun':
         F1 *= 1e-6  # Yun is using sld in 1/A^2, not 1e-6/A^2
@@ -336 +339 @@
     I = build_model(Pname+"@hardsphere", q)
     Pq = P(**Ppars)*pars.get('volfraction', 1)
-    #Sq = S(**Spars)
+    Sq = S(**Spars)
     Iq = I(**Ipars)
     #Iq = Pq*Sq*pars.get('volfraction', 1)
-    Sq = Iq/Pq
-    return Theory(Q=q, F1=None, F2=None, P=Pq, S=Sq, I=Iq, Seff=None, Ibeta=None)
+    #Sq = Iq/Pq
+    #Iq = None#= Sq = None
+    r=I._kernel.results
+    return Theory(Q=q, F1=None, F2=None, P=Pq, S=None, I=None, Seff=r[1], Ibeta=Iq)
 
 def compare(title, target, actual, fields='F1 F2 P S I Seff Ibeta'):
@@ -400 +405 @@
         radius_equatorial_pd=.1, radius_equatorial_pd_type=pd_type,
         volfraction=0.15,
+        radius_effective=270.7543927018,
         #radius_effective=12.59921049894873,
         )
-    target = sasmodels_theory(q, model, **pars)
+    target = sasmodels_theory(q, model, beta_mode=1, **pars)
     actual = ellipsoid_pe(q, norm='sasview', **pars)
     title = " ".join(("sasmodels", model, pd_type))
@@ -450 +456 @@
     S = data[5]
     Seff = data[6]
-    target = Theory(Q=Q, F1=F1, F2=F2, P=P, S=S, Seff=Seff)
+    target = Theory(Q=Q, F1=F1, P=P, S=S, Seff=Seff)
     actual = sphere_r(Q, norm='yun', **pars)
     title = " ".join(("yun", "sphere", "10% dispersion 10% Vf"))
@@ -462 +468 @@
     S = data[5]
     Seff = data[6]
-    target = Theory(Q=Q, F1=F1, F2=F2, P=P, S=S, Seff=Seff)
+    target = Theory(Q=Q, F1=F1, P=P, S=S, Seff=Seff)
     actual = sphere_r(Q, norm='yun', **pars)
     title = " ".join(("yun", "sphere", "15% dispersion 10% Vf"))