Changeset e08bd5b in sasview

Timestamp:

Feb 29, 2012 8:48:08 AM (13 years ago)

Author:

Jae Cho <jhjcho@…>

Branches:

master, ESS_GUI, ESS_GUI_Docs, ESS_GUI_batch_fitting, ESS_GUI_bumps_abstraction, ESS_GUI_iss1116, ESS_GUI_iss879, ESS_GUI_iss959, ESS_GUI_opencl, ESS_GUI_ordering, ESS_GUI_sync_sascalc, costrafo411, magnetic_scatt, release-4.1.1, release-4.1.2, release-4.2.2, release_4.0.1, ticket-1009, ticket-1094-headless, ticket-1242-2d-resolution, ticket-1243, ticket-1249, ticket885, unittest-saveload

Children:

2d6f1f1

Parents:

6319646

Message:

c models fix: scale fix for P*S

Location:

sansmodels/src

Files:

• c_models/DiamCyl.cpp (modified) (1 diff)
• c_models/DiamEllip.cpp (modified) (1 diff)
• c_models/Hardsphere.cpp (modified) (1 diff)
• c_models/HayterMSA.cpp (modified) (1 diff)
• c_models/SquareWell.cpp (modified) (1 diff)
• c_models/StickyHS.cpp (modified) (1 diff)
• c_models/barbell.cpp (modified) (1 diff)
• c_models/bcc.cpp (modified) (1 diff)
• c_models/binaryHS.cpp (modified) (1 diff)
• c_models/binaryHS_PSF11.cpp (modified) (2 diffs)
• c_models/capcyl.cpp (modified) (1 diff)
• c_models/corefourshell.cpp (modified) (1 diff)
• c_models/coresecondmoment.cpp (modified) (1 diff)
• c_models/coreshellbicelle.cpp (modified) (1 diff)
• c_models/coreshellcylinder.cpp (modified) (1 diff)
• c_models/coreshellsphere.cpp (modified) (1 diff)
• c_models/csparallelepiped.cpp (modified) (1 diff)
• c_models/cylinder.cpp (modified) (1 diff)
• c_models/ellipsoid.cpp (modified) (1 diff)
• c_models/ellipticalcylinder.cpp (modified) (1 diff)
• c_models/fcc.cpp (modified) (1 diff)
• c_models/flexcyl_ellipX.cpp (modified) (1 diff)
• c_models/flexiblecylinder.cpp (modified) (1 diff)
• c_models/fractal.cpp (modified) (1 diff)
• c_models/fuzzysphere.cpp (modified) (1 diff)
• c_models/gaussian.cpp (modified) (1 diff)
• c_models/hollowcylinder.cpp (modified) (1 diff)
• c_models/lamellar.cpp (modified) (1 diff)
• c_models/lamellarFF_HG.cpp (modified) (1 diff)
• c_models/lamellarPC.cpp (modified) (1 diff)
• c_models/lamellarPS.cpp (modified) (1 diff)
• c_models/lamellarPS_HG.cpp (modified) (1 diff)
• c_models/linearpearls.cpp (modified) (1 diff)
• c_models/logNormal.cpp (modified) (1 diff)
• c_models/lorentzian.cpp (modified) (1 diff)
• c_models/massfractal.cpp (modified) (1 diff)
• c_models/masssurfacefractal.cpp (modified) (2 diffs)
• c_models/multishell.cpp (modified) (1 diff)
• c_models/onion.cpp (modified) (1 diff)
• c_models/parallelepiped.cpp (modified) (1 diff)
• c_models/pearlnecklace.cpp (modified) (1 diff)
• c_models/polygausscoil.cpp (modified) (1 diff)
• c_models/refl.cpp (modified) (1 diff)
• c_models/refl_adv.cpp (modified) (1 diff)
• c_models/rpa.cpp (modified) (1 diff)
• c_models/sc.cpp (modified) (1 diff)
• c_models/schulz.cpp (modified) (1 diff)
• c_models/sld_cal.cpp (modified) (1 diff)
• c_models/sphere.cpp (modified) (1 diff)
• c_models/spheresld.cpp (modified) (1 diff)
• c_models/spheroid.cpp (modified) (1 diff)
• c_models/stackeddisks.cpp (modified) (1 diff)
• c_models/surfacefractal.cpp (modified) (1 diff)
• c_models/triaxialellipsoid.cpp (modified) (1 diff)
• c_models/vesicle.cpp (modified) (1 diff)
• python_wrapper/classTemplate.txt (modified) (2 diffs)
• python_wrapper/modelTemplate.txt (modified) (1 diff)
• sans/models/BaseComponent.py (modified) (1 diff)
• sans/models/MultiplicationModel.py (modified) (1 diff)

sansmodels/src/c_models/DiamCyl.cpp

@@ -110 +110 @@
   return 0.0;
 }
+double DiamCylFunc :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/DiamEllip.cpp

@@ -108 +108 @@
   return 0.0;
 }
+double DiamEllipFunc :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/Hardsphere.cpp

@@ -101 +101 @@
   return 0.0;
 }
+double HardsphereStructure :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/HayterMSA.cpp

@@ -111 +111 @@
   return 0.0;
 }
+double HayterMSAStructure :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/SquareWell.cpp

@@ -105 +105 @@
   return 0.0;
 }
+double SquareWellStructure :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/StickyHS.cpp

@@ -108 +108 @@
   return 0.0;
 }
+double StickyHSStructure :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/barbell.cpp

@@ -346 +346 @@
         return 0.0;
 }
+/**
+ * Function to calculate volf_ratio for shell/tot
+ * @return: volf_ratio value
+ */
+double BarBellModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/bcc.cpp

@@ -330 +330 @@
         return 0.0;
 }
+double BCCrystalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/binaryHS.cpp

@@ -123 +123 @@
   return 0.0;
 }
-
+double BinaryHSModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/binaryHS_PSF11.cpp

@@ -48 +48 @@
   double operator()(double qx , double qy);
   double calculate_ER();
+  double calculate_VR();
   double evaluate_rphi(double q, double phi);
 };
@@ -143 +144 @@
         return 0.0;
 }
+double BinaryHSPSF11Model :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/capcyl.cpp

@@ -403 +403 @@
         return 0.0;
 }
+double CappedCylinderModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/corefourshell.cpp

@@ -253 +253 @@
         return rad_out;
 }
+double CoreFourShellModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/coresecondmoment.cpp

@@ -129 +129 @@
         return 0.0;
 }
+double Core2ndMomentModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/coreshellbicelle.cpp

@@ -428 +428 @@
   return rad_out;
 }
+double CoreShellBicelleModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/coreshellcylinder.cpp

@@ -387 +387 @@
   return rad_out;
 }
+double CoreShellCylinderModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/coreshellsphere.cpp

@@ -177 +177 @@
   return rad_out;
 }
+double CoreShellModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/csparallelepiped.cpp

@@ -552 +552 @@
 
 }
+double CSParallelepipedModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/cylinder.cpp

@@ -339 +339 @@
         return rad_out;
 }
+double CylinderModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/ellipsoid.cpp

@@ -340 +340 @@
   return rad_out;
 }
+double EllipsoidModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/ellipticalcylinder.cpp

@@ -459 +459 @@
   return rad_out;
 }
+double EllipticalCylinderModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/fcc.cpp

@@ -325 +325 @@
   return 0.0;
 }
+double FCCrystalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/flexcyl_ellipX.cpp

@@ -212 +212 @@
   return rad_out;
 }
+double FlexCylEllipXModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/flexiblecylinder.cpp

@@ -191 +191 @@
         return rad_out;
 }
+double FlexibleCylinderModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/fractal.cpp

@@ -119 +119 @@
   return 0.0;
 }
+double FractalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/fuzzysphere.cpp

@@ -180 +180 @@
         return rad_out;
 }
+double FuzzySphereModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/gaussian.cpp

@@ -78 +78 @@
   return 0.0;
 }
+double Gaussian :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/hollowcylinder.cpp

@@ -372 +372 @@
   return rad_out;
 }
+/**
+ * Function to calculate volf_ratio for shell
+ * @return: volf_ratio value
+ */
+double HollowCylinderModel :: calculate_VR() {
+  HollowCylinderParameters dp;
+  dp.core_radius = core_radius();
+  dp.radius  = radius();
+  dp.length  = length();
+
+  double rad_out = 0.0;
+
+  // Perform the computation, with all weight points
+  double sum_tot = 0.0;
+  double sum_shell = 0.0;
+
+  // Get the dispersion points for the major shell
+  vector<WeightPoint> weights_length;
+  length.get_weights(weights_length);
+
+  // Get the dispersion points for the minor shell
+  vector<WeightPoint> weights_radius ;
+  radius.get_weights(weights_radius);
+
+  // Get the dispersion points for the core radius
+  vector<WeightPoint> weights_core_radius;
+  core_radius.get_weights(weights_core_radius);
+
+  // Loop over major shell weight points
+  for(int i=0; i< (int)weights_length.size(); i++) {
+    dp.length = weights_length[i].value;
+    for(int k=0; k< (int)weights_radius.size(); k++) {
+      dp.radius = weights_radius[k].value;
+      for(int j=0; j<(int)weights_core_radius.size(); j++) {
+          dp.core_radius = weights_core_radius[j].value;
+                  sum_tot +=weights_length[i].weight* weights_core_radius[j].weight
+                          * weights_radius[k].weight*pow(dp.radius, 2);
+                  sum_shell += weights_length[i].weight* weights_core_radius[j].weight
+                          * weights_radius[k].weight*(pow(dp.radius, 2)-pow(dp.core_radius, 2));
+      }
+    }
+  }
+    if (sum_tot == 0.0){
+      //return the default value
+      rad_out =  1.0;}
+    else{
+      //return ratio value
+      return sum_shell/sum_tot;
+    }
+}

sansmodels/src/c_models/lamellar.cpp

@@ -130 +130 @@
         return 0.0;
 }
+double LamellarModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/lamellarFF_HG.cpp

@@ -119 +119 @@
   return 0.0;
 }
+double LamellarFFHGModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/lamellarPC.cpp

@@ -119 +119 @@
   return 0.0;
 }
+double LamellarPCrystalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/lamellarPS.cpp

@@ -182 +182 @@
   return 0.0;
 }
-
+double LamellarPSModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/lamellarPS_HG.cpp

@@ -135 +135 @@
         return 0.0;
 }
+double LamellarPSHGModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/linearpearls.cpp

@@ -215 +215 @@
 
 }
+double LinearPearlsModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/logNormal.cpp

@@ -78 +78 @@
   return 0.0;
 }
+double LogNormal :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/lorentzian.cpp

@@ -65 +65 @@
   return 0.0;
 }
+double Lorentzian :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/massfractal.cpp

@@ -125 +125 @@
   return 0.0;
 }
+double MassFractalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/masssurfacefractal.cpp

@@ -65 +65 @@
           return 0.0;
   }
-  
+
   //computation
   mass_dim /= 2.0;
@@ -156 +156 @@
   return 0.0;
 }
+double MassSurfaceFractal :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/multishell.cpp

@@ -195 +195 @@
   return rad_out;
 }
+double MultiShellModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/onion.cpp

@@ -664 +664 @@
   return rad_out;
 }
+double OnionModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/parallelepiped.cpp

@@ -460 +460 @@
 
 }
+double ParallelepipedModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/pearlnecklace.cpp

@@ -282 +282 @@
 
 }
+double PearlNecklaceModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/polygausscoil.cpp

@@ -140 +140 @@
         return rad_out;
 }
+double Poly_GaussCoil :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/refl.cpp

@@ -299 +299 @@
   return 0.0;
 }
+double ReflModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/refl_adv.cpp

@@ -377 +377 @@
   return 0.0;
 }
+double ReflAdvModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/rpa.cpp

@@ -538 +538 @@
   return 0.0;
 }
+double RPAModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/sc.cpp

@@ -327 +327 @@
   return 0.0;
 }
+double SCCrystalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/schulz.cpp

@@ -93 +93 @@
   return 0.0;
 }
+double Schulz :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/sld_cal.cpp

@@ -105 +105 @@
         return 0.0;
 }
+double SLDCalFunc :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/sphere.cpp

@@ -136 +136 @@
         return rad_out;
 }
+double SphereModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/spheresld.cpp

@@ -630 +630 @@
 
 }
+double SphereSLDModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/spheroid.cpp

@@ -413 +413 @@
   return rad_out;
 }
+double CoreShellEllipsoidModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/stackeddisks.cpp

@@ -390 +390 @@
   return rad_out;
 }
+double StackedDisksModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/surfacefractal.cpp

@@ -124 +124 @@
   return 0.0;
 }
+double SurfaceFractalModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/triaxialellipsoid.cpp

@@ -441 +441 @@
   return rad_out;
 }
+double TriaxialEllipsoidModel :: calculate_VR() {
+  return 1.0;
+}

sansmodels/src/c_models/vesicle.cpp

@@ -167 +167 @@
   return rad_out;
 }
+/**
+ * Function to calculate volf_ratio for shell
+ * @return: volf_ratio value
+ */
+double VesicleModel :: calculate_VR() {
+  VesicleParameters dp;
+
+  dp.radius     = radius();
+  dp.thickness  = thickness();
+
+  double rad_out = 0.0;
+
+  // Perform the computation, with all weight points
+  double sum_tot = 0.0;
+  double sum_shell = 0.0;
+
+
+  // Get the dispersion points for the major shell
+  vector<WeightPoint> weights_thickness;
+  thickness.get_weights(weights_thickness);
+
+  // Get the dispersion points for the minor shell
+  vector<WeightPoint> weights_radius ;
+  radius.get_weights(weights_radius);
+
+  // Loop over major shell weight points
+  for(int j=0; j< (int)weights_thickness.size(); j++) {
+    dp.thickness = weights_thickness[j].value;
+    for(int k=0; k< (int)weights_radius.size(); k++) {
+      dp.radius = weights_radius[k].value;
+      sum_tot += weights_thickness[j].weight
+          * weights_radius[k].weight*pow((dp.radius+dp.thickness), 3);
+      sum_shell += weights_thickness[j].weight
+                  * weights_radius[k].weight*(pow((dp.radius+dp.thickness), 3)
+                                  - pow((dp.radius), 3));
+    }
+  }
+  if (sum_tot == 0.0){
+    //return the default value
+    rad_out =  1.0;}
+  else{
+    //return ratio value
+    return sum_shell/sum_tot;
+  }
+}

sansmodels/src/python_wrapper/classTemplate.txt

@@ -331 +331 @@
 }
 /**
+ * Function to call to cal the ratio shell volume/ total volume
+ * @return: the ratio shell volume/ total volume 
+ */
+static PyObject * calculate_VR([PYTHONCLASS] *self) {
+
+        // Get parameters
+        
+        [READDICTIONARY]
+                
+        return Py_BuildValue("d",(*(self->model)).calculate_VR());
+
+}
+/**
  * Function to call to evaluate model in cartesian coordinates
  * @param args: input q or [qx, qy]]
@@ -416 +429 @@
     {"calculate_ER",      (PyCFunction)calculate_ER     , METH_VARARGS,
       "Evaluate the model at a given Q or Q, phi"},
-      
+    {"calculate_VR",      (PyCFunction)calculate_VR     , METH_VARARGS,
+      "Evaluate VR"},    
     {"evalDistribution",  (PyCFunction)evalDistribution , METH_VARARGS,
       "Evaluate the model at a given Q or Qx, Qy vector "},

sansmodels/src/python_wrapper/modelTemplate.txt

@@ -129 +129 @@
         return [CPYTHONCLASS].calculate_ER(self)
         
+    def calculate_VR(self):
+        """ 
+        Calculate the volf ratio for P(q)*S(q)
+        
+        :return: the value of the volf ratio
+        
+        """       
+        return [CPYTHONCLASS].calculate_VR(self)
+              
     def set_dispersion(self, parameter, dispersion):
         """

sansmodels/src/sans/models/BaseComponent.py

@@ -69 +69 @@
     def runXY(self, x): return NotImplemented  
     def calculate_ER(self): return NotImplemented  
+    def calculate_VR(self): return NotImplemented 
     def evalDistribution(self, qdist):
         """

sansmodels/src/sans/models/MultiplicationModel.py

@@ -157 +157 @@
         value = self.params['volfraction']
         if value != None: 
-            self.p_model.setParam( 'scale', value)
+            factor = self.p_model.calculate_VR()
+            val = factor * value
+            self.p_model.setParam( 'scale', val)