Changeset ad90df9 in sasmodels

Timestamp:

Mar 1, 2016 8:23:21 PM (8 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:

e6f1410, 7d4b2ae

Parents:

50e1e40

Message:

refactor sphere/fcc/bcc/sc_crystal to use common code

Location:

sasmodels/models

Files:

• bcc.c (modified) (3 diffs)
• bcc.py (modified) (1 diff)
• fcc.c (modified) (3 diffs)
• fcc.py (modified) (1 diff)
• lib/sphere_form.c (modified) (1 diff)
• sc_crystal.c (modified) (3 diffs)
• sc_crystal.py (modified) (1 diff)
• sphere.py (modified) (1 diff)

sasmodels/models/bcc.c

@@ -40 +40 @@
 }
 
-
 double form_volume(double radius){
-    return 1.333333333333333*M_PI*radius*radius*radius;
+    return sphere_volume(radius);
 }
 
@@ -52 +51 @@
         //Volume fraction calculated from lattice symmetry and sphere radius
         const double s1 = dnn/sqrt(0.75);
-        const double latticescale = 2.0*(4.0/3.0)*M_PI*(radius*radius*radius)/(s1*s1*s1);
+        const double latticescale = 2.0*sphere_volume(radius/s1);
 
     const double va = 0.0;
@@ -113 +112 @@
 
   //the occupied volume of the lattice
-  const double latticescale = 2.0*(4.0/3.0)*M_PI*(radius*radius*radius)/(s1*s1*s1);
+  const double latticescale = 2.0*sphere_volume(radius/s1);
   // q vector
   //q_z = 0.0; // for SANS; assuming qz is negligible

sasmodels/models/bcc.py

@@ -132 +132 @@
 # pylint: enable=bad-whitespace, line-too-long
 
-source = ["lib/J1.c", "lib/gauss150.c", "lib/sphere_form.c", "bcc.c"]
+source = ["lib/sph_j1c.c", "lib/J1.c", "lib/gauss150.c", "lib/sphere_form.c", "bcc.c"]
 
 # parameters for demo

sasmodels/models/fcc.c

@@ -41 +41 @@
 
 double form_volume(double radius){
-    return 1.333333333333333*M_PI*radius*radius*radius;
+    return sphere_volume(radius);
 }
 
@@ -51 +51 @@
         //Volume fraction calculated from lattice symmetry and sphere radius
         const double s1 = dnn*sqrt(2.0);
-        const double latticescale = 4.0*(4.0/3.0)*M_PI*(radius*radius*radius)/(s1*s1*s1);
+        const double latticescale = 4.0*sphere_volume(radius/s1);
 
     const double va = 0.0;
@@ -112 +112 @@
 
   //the occupied volume of the lattice
-  const double latticescale = 2.0*(4.0/3.0)*M_PI*(radius*radius*radius)/(s1*s1*s1);
+  const double latticescale = 2.0*sphere_volume(radius/s1);
   // q vector
   // q_z = 0.0; // for SANS; assuming qz is negligible

sasmodels/models/fcc.py

@@ -127 +127 @@
 # pylint: enable=bad-whitespace, line-too-long
 
-source = ["lib/J1.c", "lib/gauss150.c", "lib/sphere_form.c", "fcc.c"]
+source = ["lib/sph_j1c.c", "lib/J1.c", "lib/gauss150.c", "lib/sphere_form.c", "fcc.c"]
 
 # parameters for demo

sasmodels/models/lib/sphere_form.c

@@ -1 @@
-double
+inline double
+sphere_volume(double radius)
+{
+    return M_4PI_3*cube(radius);
+}
+
+inline double
 sphere_form(double q, double radius, double sld, double solvent_sld)
 {
-    const double qr = q*radius;
-    double sn, cn;
-    SINCOS(qr, sn, cn);
-    const double vol = 1.333333333333333*M_PI*radius*radius*radius;
-    const double bes = (qr == 0.0 ? 1.0 : 3.0*(sn-qr*cn)/(qr*qr*qr));
-    const double fq = bes * (sld - solvent_sld)*vol;
-    return 1.0e-4*fq*fq;
+    const double fq = sphere_volume(radius) * sph_j1c(q*radius);
+    const double contrast = (sld - solvent_sld);
+    return 1.0e-4*square(contrast * fq);
 }
-
-// Do we even need the paracrystal form?
-// The only difference is the return value at r=0
-double
-sphere_form_paracrystal(double q, double radius, double delrho)
-{
-    const double qr = q*radius;
-    const double vol = 1.333333333333333*M_PI*radius*radius*radius;
-        const double f = vol*delrho*delrho*1.0e-4;
-    double sn, cn;
-    SINCOS(qr, sn, cn);
-        const double bes = (qr == 0.0 ? f : 3.0*(sn-qr*cn)/(qr*qr*qr));
-        const double fq = bes*delrho*vol;
-        return fq*fq * 1.0e-4;
-}

sasmodels/models/sc_crystal.c

@@ -20 +20 @@
 double form_volume(double radius)
 {
-    return 1.333333333333333*M_PI*radius*radius*radius;
+    return sphere_volume(radius);
 }
 
@@ -95 +95 @@
 
         //Volume fraction calculated from lattice symmetry and sphere radius
-        const double latticeScale = (4.0/3.0)*M_PI*(radius*radius*radius)/pow(dnn,3);
-
-        //answer *= sphere_form_paracrystal(q, radius,contrast)*latticeScale;
+        // NB: 4/3 pi r^3 / dnn^3 = 4/3 pi(r/dnn)^3
+        const double latticeScale = sphere_volume(radius/dnn);
+
         answer *= sphere_form(q, radius, sphere_sld, solvent_sld)*latticeScale;
 
@@ -180 +180 @@
 
     //consider scales
-    const double latticeScale = (4.0/3.0)*M_PI*(radius*radius*radius)/pow(dnn,3.0);
+    const double latticeScale = sphere_volume(radius/dnn);
     answer *= latticeScale;
 

sasmodels/models/sc_crystal.py

@@ -142 +142 @@
 # pylint: enable=bad-whitespace, line-too-long
 
-source = ["lib/sphere_form.c", "lib/gauss150.c", "sc_crystal.c"]
+source = ["lib/sph_j1c.c", "lib/sphere_form.c", "lib/gauss150.c", "sc_crystal.c"]
 
 demo = dict(scale=1, background=0,

sasmodels/models/sphere.py

@@ -78 +78 @@
              ]
 
-source = ["lib/sph_j1c.c"]
+source = ["lib/sph_j1c.c", "lib/sphere_form.c"]
 
 # No volume normalization despite having a volume parameter
 # This should perhaps be volume normalized?
 form_volume = """
-    return M_4PI_3*cube(radius);
+    return sphere_volume(radius);
     """
 
 Iq = """
-    const double qr = q*radius;
-    const double bes = sph_j1c(qr);
-    const double fq = bes * (sld - solvent_sld) * form_volume(radius);
-    return 1.0e-4*fq*fq;
+    return sphere_form(q, radius, sld, solvent_sld);
     """