Changeset 93cac17 in sasmodels

Timestamp:

Mar 29, 2019 4:43:48 PM (6 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

ticket-1257-vesicle-product

Children:

7eb2a4d

Parents:

89dba62 (diff), 065d77d (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 'ticket_822_v5_unit_tests' into ticket-1257-vesicle-product

Location:

sasmodels

Files:

• product.py (modified) (3 diffs)
• mixture.py (modified) (1 diff)
• modelinfo.py (modified) (6 diffs)

sasmodels/product.py

@@ -295 +295 @@
     The result may be an array or a float.
     """
+    # CRUFT: remove effective_radius once SasView 5.0 is released.
     if beta_mode:
         # TODO: 1. include calculated Q vector
@@ -304 +305 @@
             ("S_eff(Q)", 1 + (F**2 / Fsq)*(S-1)),
             ("effective_radius", radius_effective),
+            ("radius_effective", radius_effective),
             # ("I(Q)", scale*(Fsq + (F**2)*(S-1)) + bg),
         ))
@@ -311 +313 @@
             ("S(Q)", S),
             ("effective_radius", radius_effective),
+            ("radius_effective", radius_effective),
         ))
     return parts

sasmodels/mixture.py

@@ -117 +117 @@
             combined_pars.append(p)
     parameters = ParameterTable(combined_pars)
+    # Allow for the scenario in which each component has all its PD parameters
+    # active simultaneously.  details.make_details() will throw an error if
+    # too many are used from any one component.
     parameters.max_pd = sum(part.parameters.max_pd for part in parts)
 

sasmodels/modelinfo.py

@@ -70 +70 @@
         processed.append(parse_parameter(*p))
     partable = ParameterTable(processed)
-    partable.check_angles()
+    partable.check_angles(strict=True)
     return partable
 
@@ -446 +446 @@
         # properties, such as default=0.0 for structure factor backgrounds.
         self.common_parameters = [Parameter(*p) for p in COMMON_PARAMETERS]
-
         self.kernel_parameters = parameters
         self._set_vector_lengths()
@@ -495 +494 @@
         self.pd_2d = set(p.name for p in self.call_parameters if p.polydisperse)
 
+        # Final checks
+        self.check_duplicates()
+        self.check_angles()
+
     def set_zero_background(self):
         """
@@ -506 +509 @@
         self.defaults = self._get_defaults()
 
-    def check_angles(self):
+    def check_angles(self, strict=False):
         """
         Check that orientation angles are theta, phi and possibly psi.
+
+        *strict* should be True when checking a parameter table defined
+        in a model file, but False when checking from mixture models, etc.,
+        where the parameters aren't being passed to a calculator directly.
         """
         theta = phi = psi = -1
@@ -524 +531 @@
                 if p.type != 'orientation':
                     raise TypeError("psi must be an orientation parameter")
-            elif p.type == 'orientation':
+            elif p.type == 'orientation' and strict:
                 raise TypeError("only theta, phi and psi can be orientation parameters")
         if theta >= 0 and phi >= 0:
@@ -532 +539 @@
             if psi >= 0 and psi != phi+1:
                 raise TypeError("psi must follow phi")
+            # TODO: Why must theta/phi/psi be at the end?  Consistency only?
             if (psi >= 0 and psi != last_par) or (psi < 0 and phi != last_par):
-                raise TypeError("orientation parameters must appear at the "
-                                "end of the parameter table")
+                if strict:
+                    raise TypeError("orientation parameters must appear at the "
+                                    "end of the parameter table")
         elif theta >= 0 or phi >= 0 or psi >= 0:
             raise TypeError("oriented shapes must have both theta and phi and maybe psi")
+
+    def check_duplicates(self):
+        """
+        Check for duplicate parameter names
+        """
+        checked, dups = set(), set()
+        for p in self.call_parameters:
+            if p.id in checked:
+                dups.add(p.id)
+            else:
+                checked.add(p.id)
+        if dups:
+            raise TypeError("Duplicate parameters: {}"
+                            .format(", ".join(sorted(dups))))
 
     def __getitem__(self, key):