Changeset 42f193a in sasview for sansmodels

Timestamp:

Aug 4, 2009 1:20:01 PM (15 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:

8e91f01

Parents:

2cc633b

Message:

some corrections on dips-parameters and adding 2D cal

Location:

sansmodels/src/sans/models

Files:

• c_extensions/lamellar.c (modified) (3 diffs)
• c_extensions/lamellar.h (modified) (3 diffs)
• c_extensions/vesicle.h (modified) (1 diff)
• c_models/CLamellarModel.cpp (modified) (4 diffs)
• c_models/CVesicleModel.cpp (modified) (4 diffs)
• c_models/lamellar.cpp (modified) (4 diffs)
• c_models/multishell.cpp (modified) (2 diffs)
• c_models/vesicle.cpp (modified) (3 diffs)

sansmodels/src/sans/models/c_extensions/lamellar.c

@@ -1 +1 @@
 /**
- * Scattering model for lamellar
+ * Scattering model for dilute lamellar model: polydipsersion in thickness (delta) included
  * @author: Gervaise B. Alina / UTK
  */
@@ -19 +19 @@
 double lamellar_analytical_1D(LamellarParameters *pars, double q) {
         double dp[5];
-        
+
         // Fill paramater array
         dp[0] = pars->scale;
@@ -26 +26 @@
         dp[3] = pars->contrast;
         dp[4] = pars->background;
-        
-        
+
+
         // Call library function to evaluate model
-        return LamellarFF(dp, q);       
+        return LamellarFF(dp, q);
+}
+/**
+ * Function to evaluate 2D scattering function
+ * @param pars: parameters of the lamellar
+ * @param q: q-value
+ * @return: function value
+ */
+
+
+double lamellar_analytical_2D(LamellarParameters *pars, double q, double phi){
+        return lamellar_analytical_1D(pars,q);
+}
+double lamellar_analytical_2DXY(LamellarParameters *pars, double qx, double qy){
+        return lamellar_analytical_1D(pars,sqrt(qx*qx+qy*qy));
 }
 
-double lamellar_analytical_2D(LamellarParameters *pars, double q, double phi){
-        return 1.0;
-}
-double lamellar_analytical_2DXY(LamellarParameters *pars, double qx, double qy){
-        return 1.0;
-}
-double lamellar_analytical_2D_scaled(LamellarParameters *pars, double q, double q_x, double q_y){
-        return 1.0;
-}
-

sansmodels/src/sans/models/c_extensions/lamellar.h

@@ -3 +3 @@
 /** Structure definition for lamellar parameters
  * [PYTHONCLASS] = LamellarModel
- * [DISP_PARAMS] =  delta
-   [DESCRIPTION] = <text> I(q)= 2*pi*P(q)/(delta *q^(2))
-                                                where:
-                                                P(q)=2*(contrast/q)^(2)*(1-cos(q*delta)*e^(1/2*(q*sigma)^(2))
-                                   </text>
-        [FIXED]= delta.width 
-        [ORIENTATION_PARAMS]= 
+   [DESCRIPTION] = <text>[Dilute Lamellar Form Factor](from a lyotropic lamellar phase)
+           I(q)= 2*pi*P(q)/(delta *q^(2)), where
+                P(q)=2*(contrast/q)^(2)*(1-cos(q*delta)
+                *e^(1/2*(q*sigma)^(2)).
+                delta = bilayer thickness
+                sigma = variation in bilayer thickness
+                        = delta*polydispersity
+                contrast = SLD_solvent - SLD_bilayer
+        Note: the polydispersity in delta is included.
+ </text>
  **/
 typedef struct {
@@ -18 +21 @@
     //  [DEFAULT]=delta=50.0 [A]
     double delta;
-    /// variation in bilayer thickness 
+    /// variation in bilayer thickness
     //  [DEFAULT]=sigma=0.15
     double sigma;
@@ -27 +30 @@
         //  [DEFAULT]=background=0.0 [1/cm]
         double background;
-   
+
 
 } LamellarParameters;

sansmodels/src/sans/models/c_extensions/vesicle.h

@@ -4 +4 @@
 /**
  * Structure definition for vesicle parameters
-
-        [PYTHONCLASS] = VesicleModel
-        [DISP_PARAMS] = core_radius
-        [DESCRIPTION] =<text>
-                                                Model parameters:
-                                                scale : scale factor
-                                                core_radius : Core radius of the vesicle
-                                                thickness: shell thickness
-                                                core_sld: core scattering length density
-                                                shell_sld: shell scattering length density
-                                                background: incoherent background
-               </text>
-        [FIXED]=  core_radius.width
-        [ORIENTATION_PARAMS]= <text> </text>
+[PYTHONCLASS] = VesicleModel
+[DISP_PARAMS] = core_radius,thickness
+[DESCRIPTION] =<text>Model parameters:  core_radius : Core radius of the vesicle
+                thickness: shell thickness
+                core_sld: core scattering length density
+                shell_sld: shell scattering length density
+                background: incoherent background
+                scale : scale factor
+</text>
+[FIXED]=  core_radius.width; thickness.width
+[ORIENTATION_PARAMS]= <text> </text>
  */
 typedef struct {

sansmodels/src/sans/models/c_models/CLamellarModel.cpp

@@ -91 +91 @@
         DispersionVisitor* visitor = new DispersionVisitor();
         PyObject * disp_dict;
-        disp_dict = PyDict_New();
-        self->model->delta.dispersion->accept_as_source(visitor, self->model->delta.dispersion, disp_dict);
-        PyDict_SetItemString(self->dispersion, "delta", disp_dict);
 
 
@@ -154 +151 @@
     PyObject* disp_dict;
     DispersionVisitor* visitor = new DispersionVisitor();
-    disp_dict = PyDict_GetItemString(self->dispersion, "delta");
-    self->model->delta.dispersion->accept_as_destination(visitor, self->model->delta.dispersion, disp_dict);
 
         
@@ -215 +210 @@
     PyObject* disp_dict;
     DispersionVisitor* visitor = new DispersionVisitor();
-    disp_dict = PyDict_GetItemString(self->dispersion, "delta");
-    self->model->delta.dispersion->accept_as_destination(visitor, self->model->delta.dispersion, disp_dict);
 
         
@@ -272 +265 @@
         // Ugliness necessary to go from python to C
             // TODO: refactor this
-    if (!strcmp(par_name, "delta")) {
-        self->model->delta.dispersion = dispersion;
-    } else {
+ {
             PyErr_SetString(CLamellarModelError,
                 "CLamellarModel.set_dispersion expects a valid parameter name.");

sansmodels/src/sans/models/c_models/CVesicleModel.cpp

@@ -95 +95 @@
         self->model->core_radius.dispersion->accept_as_source(visitor, self->model->core_radius.dispersion, disp_dict);
         PyDict_SetItemString(self->dispersion, "core_radius", disp_dict);
+        disp_dict = PyDict_New();
+        self->model->thickness.dispersion->accept_as_source(visitor, self->model->thickness.dispersion, disp_dict);
+        PyDict_SetItemString(self->dispersion, "thickness", disp_dict);
 
 
@@ -158 +161 @@
     disp_dict = PyDict_GetItemString(self->dispersion, "core_radius");
     self->model->core_radius.dispersion->accept_as_destination(visitor, self->model->core_radius.dispersion, disp_dict);
+    disp_dict = PyDict_GetItemString(self->dispersion, "thickness");
+    self->model->thickness.dispersion->accept_as_destination(visitor, self->model->thickness.dispersion, disp_dict);
 
         
@@ -220 +225 @@
     disp_dict = PyDict_GetItemString(self->dispersion, "core_radius");
     self->model->core_radius.dispersion->accept_as_destination(visitor, self->model->core_radius.dispersion, disp_dict);
+    disp_dict = PyDict_GetItemString(self->dispersion, "thickness");
+    self->model->thickness.dispersion->accept_as_destination(visitor, self->model->thickness.dispersion, disp_dict);
 
         
@@ -277 +284 @@
     if (!strcmp(par_name, "core_radius")) {
         self->model->core_radius.dispersion = dispersion;
+    } else    if (!strcmp(par_name, "thickness")) {
+        self->model->thickness.dispersion = dispersion;
     } else {
             PyErr_SetString(CVesicleModelError,

sansmodels/src/sans/models/c_models/lamellar.cpp

@@ -34 +34 @@
 LamellarModel :: LamellarModel() {
         scale      = Parameter(1.0);
-        delta     = Parameter(50.0, true);
+        delta     = Parameter(50.0);
         delta.set_min(0.0);
-        sigma    = Parameter(0.15, true);
+        sigma    = Parameter(0.15);
+        sigma.set_min(0.0);
         contrast   = Parameter(5.3e-6);
         background = Parameter(0.0);
@@ -59 +60 @@
         dp[4] = background();
 
-
-        // Get the dispersion points for the bilayer thickness(delta)
-        vector<WeightPoint> weights_delta;
-        delta.get_weights(weights_delta);
-
-        // Perform the computation, with all weight points
-        double sum = 0.0;
-        double norm = 0.0;
-
-        // Loop over semi axis A weight points
-        for(int i=0; i< (int)weights_delta.size(); i++) {
-                dp[1] = weights_delta[i].value;
-                sum += weights_delta[i].weight* LamellarFF(dp, q);
-                norm += weights_delta[i].weight;
-                                
-        }
-        return sum/norm + background();
+        return LamellarFF(dp, q);
 }
 
@@ -86 +71 @@
 
 double LamellarModel :: operator()(double qx, double qy) {
-        LamellarParameters dp;
-
-        // Fill parameter array for IGOR library
-        // Add the background after averaging
-        dp.scale = scale();
-        dp.delta = delta();
-        dp.sigma = sigma();
-        dp.contrast = contrast();
-        dp.background = background();
-
-
-        // Get the dispersion points for the bilayer thickness(delta)
-        vector<WeightPoint> weights_delta;
-        delta.get_weights(weights_delta);
-
-        // Perform the computation, with all weight points
-        double sum = 0.0;
-        double norm = 0.0;
-
-        // Loop over detla  weight points
-        for(int i=0; i< (int)weights_delta.size(); i++) {
-                dp.delta = weights_delta[i].value;
-                sum += weights_delta[i].weight* lamellar_analytical_2DXY(&dp, qx, qy);
-                norm += weights_delta[i].weight;
-                                
-        }
-        return sum/norm + background();
+        double q = sqrt(qx*qx + qy*qy);
+        return (*this).operator()(q);
 }
 
@@ -123 +83 @@
  */
 double LamellarModel :: evaluate_rphi(double q, double phi) {
-        double qx = q*cos(phi);
-        double qy = q*sin(phi);
-        return (*this).operator()(qx, qy);
+        return (*this).operator()(q);
 }

sansmodels/src/sans/models/c_models/multishell.cpp

@@ -34 +34 @@
         core_radius     = Parameter(60.0, true);
         core_radius.set_min(0.0);
-        s_thickness  = Parameter(10.0);
-        w_thickness   = Parameter(10.0);
+        s_thickness  = Parameter(10.0, true);
+        s_thickness.set_min(0.0);
+        w_thickness   = Parameter(10.0, true);
+        w_thickness.set_min(0.0);
         core_sld   = Parameter(6.4e-6);
         shell_sld   = Parameter(4.0e-7);
@@ -60 +62 @@
         dp[5] = shell_sld();
         dp[6] = n_pairs();
-        dp[7] = background();
+        dp[7] = 0.0;
 
         // Get the dispersion points for the core radius

sansmodels/src/sans/models/c_models/vesicle.cpp

@@ -34 +34 @@
         core_radius     = Parameter(100.0, true);
         core_radius.set_min(0.0);
-        thickness  = Parameter(30.0);
+        thickness  = Parameter(30.0, true);
+        thickness.set_min(0.0);
         core_sld   = Parameter(6.36e-6);
         shell_sld   = Parameter(5.0e-7);
@@ -57 +58 @@
         dp[4] = shell_sld();
         dp[5] = background();
-        
+
 
         // Get the dispersion points for the core radius
         vector<WeightPoint> weights_core_radius;
         core_radius.get_weights(weights_core_radius);
+        // Get the dispersion points for the thickness
+        vector<WeightPoint> weights_thickness;
+        thickness.get_weights(weights_thickness);
 
         // Perform the computation, with all weight points
@@ -70 +74 @@
         for(int i=0; i< (int)weights_core_radius.size(); i++) {
                 dp[1] = weights_core_radius[i].value;
-
-                sum += weights_core_radius[i].weight
-                        * VesicleForm(dp, q);
-                norm += weights_core_radius[i].weight;
+                for(int j=0; j< (int)weights_core_radius.size(); j++) {
+                        dp[2] = weights_thickness[j].value;
+                        sum += weights_core_radius[i].weight
+                                * weights_thickness[j].weight * VesicleForm(dp, q);
+                        norm += weights_core_radius[i].weight * weights_thickness[j].weight;
+                }
         }
         return sum/norm + background();