Changeset 3657667 in sasview for sansmodels

Timestamp:

Jan 12, 2013 2:45:21 PM (12 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:

5917637

Parents:

3540156

Message:

Added arbitrary orientation for pdb atomic data

File:

• sansmodels/src/c_gen/sld2i.cpp (modified) (3 diffs)

sansmodels/src/c_gen/sld2i.cpp

@@ -53 +53 @@
  */
 void GenI :: genicom(int npoints, double *qx, double *qy, double *I_out){
+        //npoints is given negative for angular averaging 
         // Assumes that q doesn't have qz component and sld_n is all real
         double q = 0.0;
+        int is_avg = 0;
         //double Pi = 4.0*atan(1.0);
         polar_sld b_sld;
@@ -69 +71 @@
 
         double count = 0.0;
+        //check if this computation is for averaging
+        if (n_pix < 0 ){
+                is_avg = 1;
+                n_pix = fabs(n_pix);
+        }
         //Assume that pixel volumes are given in vol_pix in A^3 unit
         //int x_size = 0; //in Ang
@@ -93 +100 @@
                                                                  mx_val[j], my_val[j], mz_val[j],
                                                                  inspin, outspin, stheta);
-                                qr = (qx[i]*x_val[j] + qy[i]*y_val[j]);
-                                iqr = cassign(0.0, qr);
-                                ephase = cplx_exp(iqr);
+                                if (is_avg < 1){
+                                        //anisotropic
+                                        qr = (qx[i]*x_val[j] + qy[i]*y_val[j]);
+                                        iqr = cassign(0.0, qr);
+                                        ephase = cplx_exp(iqr);
+                                        }
+                                else{
+                                        //isotropic
+                                        qr = sqrt(x_val[j]*x_val[j]+y_val[j]*y_val[j]+z_val[j]*z_val[j]);
+                                        qr *= q;
+                                        if (qr == 0.0){
+                                                ephase = cassign(0.0, 1.0);
+                                                }
+                                        else{
+                                                qr = sin(qr) / qr;
+                                                ephase = cassign(qr, 0.0);
+                                                }
+                                        }
                                 //up_up
                                 if (inspin > 0.0 && outspin > 0.0){