Changeset df88829 in sasview for sansmodels

Timestamp:

Jan 4, 2012 6:23:43 PM (13 years ago)

Author:

Mathieu Doucet <doucetm@…>

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:

c637521

Parents:

8343e18

Message:

refactor csparallelepiped

Location:

sansmodels/src

Files:

• c_extensions/csparallelepiped.c (deleted)
• c_extensions/csparallelepiped.h (modified) (2 diffs)
• c_models/csparallelepiped.cpp (modified) (1 diff)
• c_models/models.hh (modified) (1 diff)
• python_wrapper/CCSParallelepipedModel.cpp (modified) (2 diffs)

sansmodels/src/c_extensions/csparallelepiped.h

@@ -5 +5 @@
 #if !defined(csparallelepiped_h)
 #define csparallelepiped_h
+#include "parameters.hh"
 /** Structure definition for CSParallelepiped parameters
  * [PYTHONCLASS] = CSParallelepipedModel
@@ -28 +29 @@
 
  **/
-typedef struct {
-    /// Scale factor
-    //  [DEFAULT]=scale=1.0
-    double scale;
-    ///  Length of short edge of the parallelepiped [A]
-    //  [DEFAULT]=shortA=35 [A]
-    double shortA;
-        /// Length of mid edge of the parallelepiped [A]
-    //  [DEFAULT]=midB=75 [A]
-    double midB;
-        /// Length of long edge of the parallelepiped [A]
-    //  [DEFAULT]=longC=400 [A]
-    double longC;
-    ///  Thickness of rimA [A]
-    //  [DEFAULT]=rimA=10 [A]
-    double rimA;
-        /// Thickness of rimB [A] [A]
-    //  [DEFAULT]=rimB=10 [A]
-    double rimB;
-        /// Thickness of rimC [A] [A]
-    //  [DEFAULT]=rimC=10 [A]
-    double rimC;
-    /// SLD_rimA [1/A^(2)]
-    //  [DEFAULT]=sld_rimA=2e-6 [1/A^(2)]
-    double sld_rimA;
-    /// SLD_rimB [1/A^(2)]
-    //  [DEFAULT]=sld_rimB=4e-6 [1/A^(2)]
-    double sld_rimB;
-    /// SLD_rimC [1/A^(2)]
-    //  [DEFAULT]=sld_rimC=2e-6 [1/A^(2)]
-    double sld_rimC;
-    /// SLD_pcore [1/A^(2)]
-    //  [DEFAULT]=sld_pcore=1e-6 [1/A^(2)]
-    double sld_pcore;
-    /// sld_solv [1/A^(2)]
-    //  [DEFAULT]=sld_solv=6e-6 [1/A^(2)]
-    double sld_solv;
-        /// Incoherent Background [1/cm]
-        //  [DEFAULT]=background=0.06 [1/cm]
-        double background;
-    /// Orientation of the parallelepiped axis w/respect incoming beam [deg]
-    //  [DEFAULT]=parallel_theta=0.0 [deg]
-    double parallel_theta;
-    /// Orientation of the longitudinal axis of the parallelepiped in the plane of the detector [deg]
-    //  [DEFAULT]=parallel_phi=0.0 [deg]
-    double parallel_phi;
-    /// Orientation of the cross-sectional minor axis of the parallelepiped in the plane of the detector [deg]
-    //  [DEFAULT]=parallel_psi=0.0 [deg]
-    double parallel_psi;
 
+class CSParallelepipedModel{
+public:
+  // Model parameters
+  /// Scale factor
+  //  [DEFAULT]=scale=1.0
+  Parameter scale;
+  ///  Length of short edge of the parallelepiped [A]
+  //  [DEFAULT]=shortA=35 [A]
+  Parameter shortA;
+  /// Length of mid edge of the parallelepiped [A]
+  //  [DEFAULT]=midB=75 [A]
+  Parameter midB;
+  /// Length of long edge of the parallelepiped [A]
+  //  [DEFAULT]=longC=400 [A]
+  Parameter longC;
+  ///  Thickness of rimA [A]
+  //  [DEFAULT]=rimA=10 [A]
+  Parameter rimA;
+  /// Thickness of rimB [A] [A]
+  //  [DEFAULT]=rimB=10 [A]
+  Parameter rimB;
+  /// Thickness of rimC [A] [A]
+  //  [DEFAULT]=rimC=10 [A]
+  Parameter rimC;
+  /// SLD_rimA [1/A^(2)]
+  //  [DEFAULT]=sld_rimA=2e-6 [1/A^(2)]
+  Parameter sld_rimA;
+  /// SLD_rimB [1/A^(2)]
+  //  [DEFAULT]=sld_rimB=4e-6 [1/A^(2)]
+  Parameter sld_rimB;
+  /// SLD_rimC [1/A^(2)]
+  //  [DEFAULT]=sld_rimC=2e-6 [1/A^(2)]
+  Parameter sld_rimC;
+  /// SLD_pcore [1/A^(2)]
+  //  [DEFAULT]=sld_pcore=1e-6 [1/A^(2)]
+  Parameter sld_pcore;
+  /// sld_solv [1/A^(2)]
+  //  [DEFAULT]=sld_solv=6e-6 [1/A^(2)]
+  Parameter sld_solv;
+  /// Incoherent Background [1/cm]
+  //  [DEFAULT]=background=0.06 [1/cm]
+  Parameter background;
+  /// Orientation of the parallelepiped axis w/respect incoming beam [deg]
+  //  [DEFAULT]=parallel_theta=0.0 [deg]
+  Parameter parallel_theta;
+  /// Orientation of the longitudinal axis of the parallelepiped in the plane of the detector [deg]
+  //  [DEFAULT]=parallel_phi=0.0 [deg]
+  Parameter parallel_phi;
+  /// Orientation of the cross-sectional minor axis of the parallelepiped in the plane of the detector [deg]
+  //  [DEFAULT]=parallel_psi=0.0 [deg]
+  Parameter parallel_psi;
 
-} CSParallelepipedParameters;
+  // Constructor
+  CSParallelepipedModel();
 
+  // Operators to get I(Q)
+  double operator()(double q);
+  double operator()(double qx, double qy);
+  double calculate_ER();
+  double evaluate_rphi(double q, double phi);
+};
 
-
-/// 1D scattering function
-double csparallelepiped_analytical_1D(CSParallelepipedParameters *pars, double q);
-
-/// 2D scattering function
-double csparallelepiped_analytical_2D(CSParallelepipedParameters *pars, double q, double phi);
-double csparallelepiped_analytical_2DXY(CSParallelepipedParameters *pars, double qx, double qy);
-double csparallelepiped_analytical_2D_scaled(CSParallelepipedParameters *pars, double q, double q_x, double q_y);
 #endif

sansmodels/src/c_models/csparallelepiped.cpp

@@ -30 +30 @@
         #include "csparallelepiped.h"
 }
+
+// Convenience parameter structure
+typedef struct {
+    double scale;
+    double shortA;
+    double midB;
+    double longC;
+    double rimA;
+    double rimB;
+    double rimC;
+    double sld_rimA;
+    double sld_rimB;
+    double sld_rimC;
+    double sld_pcore;
+    double sld_solv;
+    double background;
+    double parallel_theta;
+    double parallel_phi;
+    double parallel_psi;
+} CSParallelepipedParameters;
+
+static double cspkernel(double dp[],double q, double ala, double alb, double alc){
+    // mu passed in is really mu*sqrt(1-sig^2)
+    double argA,argB,argC,argtA,argtB,argtC,tmp1,tmp2,tmp3,tmpt1,tmpt2,tmpt3;     //local variables
+
+  double aa,bb,cc, ta,tb,tc;
+  double Vin,Vot,V1,V2,V3;
+  double rhoA,rhoB,rhoC, rhoP, rhosolv;
+  double dr0, drA,drB, drC;
+  double retVal;
+
+  aa = dp[1];
+  bb = dp[2];
+  cc = dp[3];
+  ta = dp[4];
+  tb = dp[5];
+  tc = dp[6];
+  rhoA=dp[7];
+  rhoB=dp[8];
+  rhoC=dp[9];
+  rhoP=dp[10];
+  rhosolv=dp[11];
+  dr0=rhoP-rhosolv;
+  drA=rhoA-rhosolv;
+  drB=rhoB-rhosolv;
+  drC=rhoC-rhosolv;
+  Vin=(aa*bb*cc);
+  Vot=(aa*bb*cc+2.0*ta*bb*cc+2.0*aa*tb*cc+2.0*aa*bb*tc);
+  V1=(2.0*ta*bb*cc);   //  incorrect V1 (aa*bb*cc+2*ta*bb*cc)
+  V2=(2.0*aa*tb*cc);  // incorrect V2(aa*bb*cc+2*aa*tb*cc)
+  V3=(2.0*aa*bb*tc);
+  //aa = aa/bb;
+  ta=(aa+2.0*ta);///bb;
+  tb=(aa+2.0*tb);///bb;
+  tc=(aa+2.0*tc);
+    //handle arg=0 separately, as sin(t)/t -> 1 as t->0
+    argA = q*aa*ala/2.0;
+    argB = q*bb*alb/2.0;
+    argC = q*cc*alc/2.0;
+    argtA = q*ta*ala/2.0;
+  argtB = q*tb*alb/2.0;
+  argtC = q*tc*alc/2.0;
+
+    if(argA==0.0) {
+    tmp1 = 1.0;
+  } else {
+    tmp1 = sin(argA)/argA;
+    }
+    if (argB==0.0) {
+    tmp2 = 1.0;
+  } else {
+    tmp2 = sin(argB)/argB;
+    }
+
+    if (argC==0.0) {
+    tmp3 = 1.0;
+  } else {
+    tmp3 = sin(argC)/argC;
+    }
+    if(argtA==0.0) {
+    tmpt1 = 1.0;
+  } else {
+    tmpt1 = sin(argtA)/argtA;
+    }
+    if (argtB==0.0) {
+    tmpt2 = 1.0;
+  } else {
+    tmpt2 = sin(argtB)/argtB;
+    }
+    if (argtC==0.0) {
+    tmpt3 = 1.0;
+  } else {
+    tmpt3 = sin(argtC)*sin(argtC)/argtC/argtC;
+    }
+    // This expression is different from NIST/IGOR package (I strongly believe the IGOR is wrong!!!). 10/15/2010.
+    retVal =( dr0*tmp1*tmp2*tmp3*Vin + drA*(tmpt1-tmp1)*tmp2*tmp3*V1+ drB*tmp1*(tmpt2-tmp2)*tmp3*V2 + drC*tmp1*tmp2*(tmpt3-tmp3)*V3)*
+        ( dr0*tmp1*tmp2*tmp3*Vin + drA*(tmpt1-tmp1)*tmp2*tmp3*V1+ drB*tmp1*(tmpt2-tmp2)*tmp3*V2 + drC*tmp1*tmp2*(tmpt3-tmp3)*V3);   //  correct FF : square of sum of phase factors
+    //retVal *= (tmp3*tmp3);
+    retVal /= Vot;
+
+    return (retVal);
+
+}//Function cspkernel()
+
+/**
+ * Function to evaluate 2D scattering function
+ * @param pars: parameters of the CSparallelepiped
+ * @param q: q-value
+ * @param q_x: q_x / q
+ * @param q_y: q_y / q
+ * @return: function value
+ */
+static double csparallelepiped_analytical_2D_scaled(CSParallelepipedParameters *pars, double q, double q_x, double q_y) {
+  double dp[13];
+  double cparallel_x, cparallel_y, cparallel_z, bparallel_x, bparallel_y, parallel_x, parallel_y;
+  double q_z;
+  double alpha, cos_val_c, cos_val_b, cos_val_a, edgeA, edgeB, edgeC;
+
+  double answer;
+  //convert angle degree to radian
+  double pi = 4.0*atan(1.0);
+  double theta = pars->parallel_theta * pi/180.0;
+  double phi = pars->parallel_phi * pi/180.0;
+  double psi = pars->parallel_psi* pi/180.0;
+
+  // Fill paramater array
+  dp[0] = 1.0;
+  dp[1] = pars->shortA;
+  dp[2] = pars->midB;
+  dp[3] = pars->longC;
+  dp[4] = pars->rimA;
+  dp[5] = pars->rimB;
+  dp[6] = pars->rimC;
+  dp[7] = pars->sld_rimA;
+  dp[8] = pars->sld_rimB;
+  dp[9] = pars->sld_rimC;
+  dp[10] = pars->sld_pcore;
+  dp[11] = pars->sld_solv;
+  dp[12] = 0.0;
+
+
+  edgeA = pars->shortA;
+  edgeB = pars->midB;
+  edgeC = pars->longC;
+
+
+    // parallelepiped c axis orientation
+    cparallel_x = sin(theta) * cos(phi);
+    cparallel_y = sin(theta) * sin(phi);
+    cparallel_z = cos(theta);
+
+    // q vector
+    q_z = 0.0;
+
+    // Compute the angle btw vector q and the
+    // axis of the parallelepiped
+    cos_val_c = cparallel_x*q_x + cparallel_y*q_y + cparallel_z*q_z;
+    alpha = acos(cos_val_c);
+
+    // parallelepiped a axis orientation
+    parallel_x = sin(psi);//cos(pars->parallel_theta) * sin(pars->parallel_phi)*sin(pars->parallel_psi);
+    parallel_y = cos(psi);//cos(pars->parallel_theta) * cos(pars->parallel_phi)*cos(pars->parallel_psi);
+
+    cos_val_a = parallel_x*q_x + parallel_y*q_y;
+
+
+
+    // parallelepiped b axis orientation
+    bparallel_x = sqrt(1.0-sin(theta)*cos(phi))*cos(psi);//cos(pars->parallel_theta) * cos(pars->parallel_phi)* cos(pars->parallel_psi);
+    bparallel_y = sqrt(1.0-sin(theta)*cos(phi))*sin(psi);//cos(pars->parallel_theta) * sin(pars->parallel_phi)* sin(pars->parallel_psi);
+    // axis of the parallelepiped
+    cos_val_b = sin(acos(cos_val_a)) ;
+
+
+
+    // The following test should always pass
+    if (fabs(cos_val_c)>1.0) {
+      printf("parallel_ana_2D: Unexpected error: cos(alpha)>1\n");
+      return 0;
+    }
+
+  // Call the IGOR library function to get the kernel
+  answer = cspkernel( dp,q, sin(alpha)*cos_val_a,sin(alpha)*cos_val_b,cos_val_c);
+
+  //convert to [cm-1]
+  answer *= 1.0e8;
+
+  //Scale
+  answer *= pars->scale;
+
+  // add in the background
+  answer += pars->background;
+
+  return answer;
+}
+
+/**
+ * Function to evaluate 2D scattering function
+ * @param pars: parameters of the CSparallelepiped
+ * @param q: q-value
+ * @return: function value
+ */
+static double csparallelepiped_analytical_2DXY(CSParallelepipedParameters *pars, double qx, double qy) {
+  double q;
+  q = sqrt(qx*qx+qy*qy);
+    return csparallelepiped_analytical_2D_scaled(pars, q, qx/q, qy/q);
+}
+
+
+
 
 CSParallelepipedModel :: CSParallelepipedModel() {

sansmodels/src/c_models/models.hh

@@ -27 +27 @@
 using namespace std;
 
-class CSParallelepipedModel{
-public:
-        // Model parameters
-        Parameter scale;
-        Parameter shortA;
-        Parameter midB;
-        Parameter longC;
-        Parameter rimA;
-        Parameter rimB;
-        Parameter rimC;
-        Parameter sld_rimA;
-        Parameter sld_rimB;
-        Parameter sld_rimC;
-        Parameter sld_pcore;
-        Parameter sld_solv;
-        Parameter background;
-        Parameter parallel_theta;
-        Parameter parallel_phi;
-        Parameter parallel_psi;
-
-        // Constructor
-        CSParallelepipedModel();
-
-        // Operators to get I(Q)
-        double operator()(double q);
-        double operator()(double qx, double qy);
-        double calculate_ER();
-        double evaluate_rphi(double q, double phi);
-};
 
 class OnionModel{

sansmodels/src/python_wrapper/CCSParallelepipedModel.cpp

@@ -18 +18 @@
  *
  * WARNING: THIS FILE WAS GENERATED BY WRAPPERGENERATOR.PY
- *          DO NOT MODIFY THIS FILE, MODIFY csparallelepiped.h
+ *          DO NOT MODIFY THIS FILE, MODIFY ../c_extensions/csparallelepiped.h
  *          AND RE-RUN THE GENERATOR SCRIPT
  *
@@ -33 +33 @@
 #include <math.h>
 #include <time.h>
+
+}
+
 #include "csparallelepiped.h"
-}
-
-#include "models.hh"
 #include "dispersion_visitor.hh"