Changes in / [a2f9aa2:7874e80] in sasmodels

Files:

• example/sesans_parameters_sphere.py (modified) (1 diff)
• example/sesansfit.py (modified) (2 diffs)
• sasmodels/bumps_model.py (modified) (1 diff)
• sasmodels/compare.py (modified) (1 diff)
• sasmodels/convert.py (modified) (2 diffs)
• sasmodels/models/multi_shell.c (deleted)
• sasmodels/models/multi_shell.py (deleted)
• sasmodels/models/multilayer_vesicle.c (added)
• sasmodels/models/multilayer_vesicle.py (added)

example/sesans_parameters_sphere.py

@@ -27 +27 @@
     "sld" : 7.0,
     "radius" : 1000,
-    "solvent_sld" : 1.0,
+    "sld_solvent" : 1.0,
 }
 

example/sesansfit.py

@@ -54 +54 @@
 
     # Load custom parameters, initial values and parameter ranges
+    pars = model.parameters().copy()
+    pars.update(custom_params)
     for k, v in custom_params.items():
+        if k not in pars:
+            par_error("Can't set parameter %r in model"%k, pars)
         setattr(model, k, v)
         model._parameter_names.append(k)
     for k, v in initial_vals.items():
-        param = model.parameters().get(k)
+        if k not in pars:
+            par_error("Can't get parameter %r from model"%k, pars)
+        param = pars[k]
         param.value = v
     for k, v in param_range.items():
-        param = model.parameters().get(k)
-        if param is not None:
-            param.range(*v)
+        if k not in pars:
+            par_error("Can't set range on parameter %r in model"%k, pars)
+        param = pars[k]
+        param.range(*v)
 
     if False: # for future implementation
@@ -73 +80 @@
         problem = FitProblem(M_sesans)
     return problem
+
+
+def par_error(msg, pars):
+    raise ValueError(msg+"\nAvailable parameters: %s"%", ".join(sorted(pars.keys())))

sasmodels/bumps_model.py

@@ -238 +238 @@
         Not Implemented.
         """
+        if self.data_type == "sesans":
+            np.savetxt(basename+".dat", np.array([self._data.x, self.theory()]).T)
         pass
 

sasmodels/compare.py

@@ -366 +366 @@
         composition_type, parts = model_info['composition']
         if composition_type == 'product':
-            from sas.models.MultiplicationModel import MultiplicationModel
+            from sas.sascalc.fit.MultiplicationModel import MultiplicationModel
             P, S = [get_model(p) for p in model_info['oldname']]
             model = MultiplicationModel(P, S)

sasmodels/convert.py

@@ -156 +156 @@
         elif name == 'vesicle':
             del oldpars['volfraction']
+        elif name == 'multilayer_vesicle':
+            del oldpars['volfraction']
 
     return oldpars
@@ -195 +197 @@
         elif name == 'vesicle':
             pars['volfraction'] = 1
+        elif name == 'multilayer_vesicle':
+            pars['volfraction'] = 1