Changeset 3e428ec in sasmodels for sasmodels/models/hardsphere.py

Timestamp:

Mar 9, 2015 3:14:03 PM (9 years ago)

Author:

Doucet, Mathieu <doucetm@…>

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:

ddfe69c

Parents:

485aee2

Message:

Cleaning up

File:

• sasmodels/models/hardsphere.py (modified) (3 diffs)

sasmodels/models/hardsphere.py

@@ -37 +37 @@
 title = "Hard sphere structure factor, with Percus-Yevick closure"
 description = """\
-        [Hard sphere structure factor, with Percus-Yevick closure]
+    [Hard sphere structure factor, with Percus-Yevick closure]
         Interparticle S(Q) for random, non-interacting spheres.
-        May be a reasonable approximation for other shapes of
-        particles that freely rotate, and for moderately polydisperse
-        systems. Though strictly the maths needs to be modified - 
-        which sasview does not do yet.
-        effect_radius is the hard sphere radius
-        volfraction is the volume fraction occupied by the spheres.
+    May be a reasonable approximation for other shapes of
+    particles that freely rotate, and for moderately polydisperse
+        systems. Though strictly the maths needs to be modified -
+    which sasview does not do yet.
+    effect_radius is the hard sphere radius
+    volfraction is the volume fraction occupied by the spheres.
 """
 category = "structure-factor"
 
-parameters = [
-#   [ "name", "units", default, [lower, upper], "type",
-#     "description" ],
-    [ "effect_radius", "Ang",  50.0, [0, inf], "volume",
-      "effective radius of hard sphere" ],
-    [ "volfraction", "",  0.2, [0, 0.74], "",
-      "volume fraction of hard spheres" ],
-     ]
+#             ["name", "units", default, [lower, upper], "type","description"],
+parameters = [["effect_radius", "Ang", 50.0, [0, inf], "volume",
+               "effective radius of hard sphere"],
+              ["volfraction", "", 0.2, [0, 0.74], "",
+               "volume fraction of hard spheres"],
+             ]
 
 # No volume normalization despite having a volume parameter
@@ -64 +62 @@
 
 Iq = """
-        double denom,dnum,alpha,beta,gamm,a,asq,ath,afor,rca,rsa;
-        double calp,cbeta,cgam,prefac,c,vstruc;
-        double struc;
-        
-        //  compute constants
-        denom = pow((1.0-volfraction),4);
-        dnum = pow((1.0 + 2.0*volfraction),2);
-        alpha = dnum/denom;
-        beta = -6.0*volfraction*pow((1.0 + volfraction/2.0),2)/denom;
-        gamm = 0.50*volfraction*dnum/denom;
-        //
-        //  calculate the structure factor
-        //     
-        a = 2.0*q*effect_radius;
-        asq = a*a;
-        ath = asq*a;
-        afor = ath*a;
-        SINCOS(a,rsa,rca);
-        //rca = cos(a);
-        //rsa = sin(a);
-        calp = alpha*(rsa/asq - rca/a);
-        cbeta = beta*(2.0*rsa/asq - (asq - 2.0)*rca/ath - 2.0/ath);
-        cgam = gamm*(-rca/a + (4.0/a)*((3.0*asq - 6.0)*rca/afor + (asq - 6.0)*rsa/ath + 6.0/afor));
-        prefac = -24.0*volfraction/a;
-        c = prefac*(calp + cbeta + cgam);
-        vstruc = 1.0/(1.0-c);
-        struc = vstruc;
-        
-        return(struc);
+    double denom,dnum,alpha,beta,gamm,a,asq,ath,afor,rca,rsa;
+    double calp,cbeta,cgam,prefac,c,vstruc;
+    double struc;
+
+    //  compute constants
+    denom = pow((1.0-volfraction),4);
+    dnum = pow((1.0 + 2.0*volfraction),2);
+    alpha = dnum/denom;
+    beta = -6.0*volfraction*pow((1.0 + volfraction/2.0),2)/denom;
+    gamm = 0.50*volfraction*dnum/denom;
+    //
+    //  calculate the structure factor
+    //
+    a = 2.0*q*effect_radius;
+    asq = a*a;
+    ath = asq*a;
+    afor = ath*a;
+    SINCOS(a,rsa,rca);
+    //rca = cos(a);
+    //rsa = sin(a);
+    calp = alpha*(rsa/asq - rca/a);
+    cbeta = beta*(2.0*rsa/asq - (asq - 2.0)*rca/ath - 2.0/ath);
+    cgam = gamm*(-rca/a + (4.0/a)*((3.0*asq - 6.0)*rca/afor + (asq - 6.0)*rsa/ath + 6.0/afor));
+    prefac = -24.0*volfraction/a;
+    c = prefac*(calp + cbeta + cgam);
+    vstruc = 1.0/(1.0-c);
+    struc = vstruc;
+
+    return(struc);
    """
 
@@ -103 +101 @@
 # VR defaults to 1.0
 
-demo = dict(effect_radius = 200,volfraction = 0.2,effect_radius_pd = 0.1,effect_radius_pd_n = 40)
+demo = dict(effect_radius=200, volfraction=0.2, effect_radius_pd=0.1, effect_radius_pd_n=40)
 oldname = 'HardsphereStructure'
 oldpars = dict()