Changeset 84db7a5 in sasmodels for example/sesansfit.py

Timestamp:

Mar 17, 2016 10:47:47 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.

File:

• example/sesansfit.py (modified) (5 diffs)

example/sesansfit.py

@@ -1 @@
-#TODO: Convert units properly (nm -> A)
-#TODO: Implement constraints
-
 from bumps.names import *
-from sasmodels import core, bumps_model
+from sasmodels import core, bumps_model, sesans
 
 HAS_CONVERTER = True
@@ -11 +8 @@
     HAS_CONVERTER = False
 
-def sesans_fit(file, model_name, initial_vals={}, custom_params={}, param_range=[]):
+def get_bumps_model(model_name):
+    kernel = core.load_model(model_name)
+    model = bumps_model.Model(kernel)
+    return model
+
+def sesans_fit(file, model, initial_vals={}, custom_params={}, param_range=[]):
     """
-
     @param file: SESANS file location
-    @param model_name: model name string - can be model, model_1 * model_2, and/or model_1 + model_2
+    @param model: Bumps model object or model name - can be model, model_1 * model_2, and/or model_1 + model_2
     @param initial_vals: dictionary of {param_name : initial_value}
     @param custom_params: dictionary of {custom_parameter_name : Parameter() object}
     @param param_range: dictionary of {parameter_name : [minimum, maximum]}
+    @param constraints: dictionary of {parameter_name : constraint}
     @return: FitProblem for Bumps usage
     """
@@ -29 +31 @@
             default_unit = "A"
             data_conv_q = Converter(data._xunit)
+            for x in data.x:
+                print x
             data.x = data_conv_q(data.x, units=default_unit)
+            for x in data.x:
+                print x
             data._xunit = default_unit
 
@@ -51 +57 @@
         data = SESANSData1D()
 
-    radius = 1000
+    if "radius" in initial_vals:
+        radius = initial_vals.get("radius")
+    else:
+        radius = 1000
     data.Rmax = 3*radius # [A]
 
-    kernel = core.load_model(model_name)
-    model = bumps_model.Model(kernel)
+    if isinstance(model, basestring):
+        model = get_bumps_model(model)
 
-    # Load custom parameters, initial values and parameter constraints
+    # Load custom parameters, initial values and parameter ranges
     for k, v in custom_params.items():
         setattr(model, k, v)
@@ -69 +78 @@
             setattr(param.bounds, "limits", v)
 
-    if False: # have sans data
+    if False: # for future implementation
         M_sesans = bumps_model.Experiment(data=data, model=model)
         M_sans = bumps_model.Experiment(data=sans_data, model=model)