Changeset 60eab2a in sasmodels

Timestamp:

Mar 24, 2016 8:12:07 AM (9 years ago)

Author:

Paul Kienzle <pkienzle@…>

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:

380e8c9

Parents:

e69b36f

Message:

support autogenerated Iqxy in C models

Location:

sasmodels

Files:

• core.py (modified) (1 diff)
• direct_model.py (modified) (1 diff)
• generate.py (modified) (3 diffs)
• kernel_iq.c (modified) (7 diffs)
• modelinfo.py (modified) (6 diffs)

sasmodels/core.py

@@ -222 +222 @@
     elif kernel.dim == '2d':
         pars_2d = set(p.name for p in kernel.info['parameters'].type['2d'])
-        active = lambda name: name in pars_1d
+        active = lambda name: name in pars_2d
     else:
         active = lambda name: True

sasmodels/direct_model.py

@@ -78 +78 @@
             q_mono = sesans.make_all_q(data)
         elif self.data_type == 'Iqxy':
-            partype = model.info['par_type']
-            if not partype['orientation'] and not partype['magnetic']:
-                raise ValueError("not 2D without orientation or magnetic parameters")
+            #if not model.info['parameters'].has_2d:
+            #    raise ValueError("not 2D without orientation or magnetic parameters")
             q = np.sqrt(data.qx_data**2 + data.qy_data**2)
             qmin = getattr(data, 'qmin', 1e-16)

sasmodels/generate.py

@@ -415 +415 @@
          }
     """
-    par_decl = ', '.join(p.as_argument() for p in pars) if pars else 'void'
+    par_decl = ', '.join(p.as_function_argument() for p in pars) if pars else 'void'
     return _FN_TEMPLATE % {'name': name, 'body': body, 'pars': par_decl}
 
@@ -661 +661 @@
     performs a similar role for Iq written in C.
     """
-    if model_info['Iq'] is not None and model_info['Iqxy'] is None:
+    if callable(model_info['Iq']) and model_info['Iqxy'] is None:
         partable = model_info['parameters']
         if partable.type['1d'] != partable.type['2d']:
@@ -730 +730 @@
         filename=abspath(kernel_module.__file__),
         name=name,
-        title=kernel_module.title,
-        description=kernel_module.description,
+        title=getattr(kernel_module, 'title', name+" model"),
+        description=getattr(kernel_module, 'description', 'no description'),
         parameters=parameters,
         composition=None,

sasmodels/kernel_iq.c

@@ -16 +16 @@
 
 typedef struct {
+#if MAX_PD > 0
     int32_t pd_par[MAX_PD];     // id of the nth polydispersity variable
     int32_t pd_length[MAX_PD];  // length of the nth polydispersity weight vector
@@ -21 +22 @@
     int32_t pd_stride[MAX_PD];  // stride to move to the next index at this level
     int32_t pd_isvol[MAX_PD];   // True if parameter is a volume weighting parameter
+#endif // MAX_PD > 0
     int32_t par_offset[NPARS];  // offset of par values in the value & weight vector
     int32_t par_coord[NPARS];   // polydispersity coordination bitvector
@@ -52 +54 @@
   double *pvec = (double *)(&local_values);  // Alias named parameters with a vector
 
-  local int offset[NPARS];  // NPARS excludes scale/background
-
-#if 0 // defined(USE_SHORTCUT_OPTIMIZATION)
+#if MAX_PD > 0
   if (problem->pd_length[0] == 1) {
+#endif // MAX_PD > 0
     // Shouldn't need to copy!!
-
     for (int k=0; k < NPARS; k++) {
       pvec[k] = values[k+2];  // skip scale and background
@@ -67 +67 @@
     #endif
     for (int i=0; i < nq; i++) {
-      const double scattering = CALL_IQ(q, i, local_values);
-      result[i] = values[0]*scattering/volume + values[1];
+      double scattering = CALL_IQ(q, i, local_values);
+      if (volume != 0.0) scattering /= volume;
+      result[i] = values[0]*scattering + values[1];
     }
     return;
-  }
-  printf("falling through\n");
-#endif
+#if MAX_PD > 0
+  }
+
+  // polydispersity loop index positions
+  local int offset[NPARS];  // NPARS excludes scale/background
 
   printf("Entering polydispersity\n");
@@ -177 +180 @@
       }
     }
-    printf("rad len %f %f\n",local_values.radius, local_values.length);
     #ifdef INVALID
     if (INVALID(local_values)) continue;
@@ -199 +201 @@
   }
 
-  //Makes a normalization avialable for the next round
+  //Makes a normalization available for the next round
   result[nq] = norm;
   result[nq+1] = vol;
@@ -216 +218 @@
     }
   }
+#endif // MAX_PD > 0
 }

sasmodels/modelinfo.py

@@ -30 +30 @@
         processed.append(parse_parameter(*p))
     partable = ParameterTable(processed)
-    set_vector_length_from_reference(partable)
     return partable
-
-def set_vector_length_from_reference(partable):
-    # Sort out the length of the vector parameters such as thickness[n]
-    for p in partable:
-        if p.length_control:
-           ref = partable[p.length_control]
-           low, high = ref.limits
-           if int(low) != low or int(high) != high or low<0 or high>20:
-               raise ValueError("expected limits on %s to be within [0, 20]"%ref.name)
-           p.length = low
 
 def parse_parameter(name, units='', default=None,
@@ -172 +161 @@
     def __init__(self, name, units='', default=None, limits=(-np.inf, np.inf),
                  type='', description=''):
-        self.id = name
+        self.id = name.split('[')[0].strip()
         self.name = name
         self.default = default
@@ -235 +224 @@
         self._name_table= dict((p.name, p) for p in parameters)
         self._categorize_parameters()
+
+        self._set_vector_lengths()
+        self._set_defaults()
+
+    def _set_vector_lengths(self):
+        # Sort out the length of the vector parameters such as thickness[n]
+        for p in self.parameters:
+            if p.length_control:
+                ref = self._name_table[p.length_control]
+                low, high = ref.limits
+                if int(low) != low or int(high) != high or low<0 or high>20:
+                    raise ValueError("expected limits on %s to be within [0, 20]"%ref.name)
+                p.length = low
+
+    def _set_defaults(self):
+        # Construct default values, including vector defaults
+        defaults = {}
+        for p in self.parameters:
+            if p.length == 1:
+                defaults[p.id] = p.default
+            else:
+                for k in range(p.length):
+                    defaults["%s[%d]"%(p.id, k)] = p.default
+        self.defaults = defaults
 
     def __getitem__(self, k):
@@ -289 +302 @@
         par_type['1d'] = [p for p in pars if p.type not in ('orientation', 'magnetic')]
         par_type['2d'] = [p for p in pars if p.type != 'magnetic']
-        par_type['magnetic'] = [p for p in pars]
         par_type['pd'] = [p for p in pars if p.polydisperse]
         par_type['pd_relative'] = [p for p in pars if p.relative_pd]
@@ -304 +316 @@
 
     @property
-    def defaults(self):
-        return dict((p.name, p.default) for p in self.parameters)
-
-    @property
     def num_pd(self):
         """
@@ -313 +321 @@
         shape dimensions and orientational distributions).
         """
-        return len(self.type['pd'])
+        return sum(p.length for p in self.type['pd'])
 
     @property