Changeset 5959da2 in sasmodels

Timestamp:

Mar 9, 2015 11:45:23 AM (10 years ago)

Author:

richardh

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:

2e35a40

Parents:

ab87a12 (diff), 4840bec (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

sorted HayterMSAsq

Files:

• extra/pylint.rc (modified) (2 diffs)
• sasmodels/models/HayterMSAsq.py (modified) (2 diffs)
• sasmodels/models/HayterMSAsq_kernel.c (modified) (2 diffs)

extra/pylint.rc

@@ -60 +60 @@
 disable=
     multiple-statements,
-    global-statement,
     bare-except,
     broad-except,
-    bad-whitespace,
-    bad-continuation,
-    too-many-statements,
-    too-many-branches,
-    too-many-locals,
-    too-many-instance-attributes,
-    too-many-arguments,
     star-args,
     unbalanced-tuple-unpacking,
     locally-disabled,
-    old-style-class,
 
 [REPORTS]
@@ -205 +196 @@
 
 # Maximum number of characters on a single line.
-#max-line-length=100
-max-line-length=80
+max-line-length=100
 
 # Regexp for a line that is allowed to be longer than the limit.

sasmodels/models/HayterMSAsq.py

@@ -50 +50 @@
 from numpy import pi, inf
 
-source=["HayterMSAsq_kernel.c"]
+source = ["HayterMSAsq_kernel.c"]
 
 name = "HayterMSAsq"
 title = "Hayter-Penfold MSA charged sphere interparticle S(Q) structure factor"
 description = """\
-        [Hayter-Penfold MSA charged sphere interparticle S(Q) structure factor]
+    [Hayter-Penfold MSA charged sphere interparticle S(Q) structure factor]
         Interparticle structure factor S(Q)for a charged hard spheres.
-        Routine takes absolute value of charge, use HardSphere if charge goes to zero.          
-                In sasview the effective radius will be calculated from the 
-                parameters used in P(Q).
+        Routine takes absolute value of charge, use HardSphere if charge goes to zero.
+        In sasview the effective radius will be calculated from the
+        parameters used in P(Q).
 """
+#             [ "name", "units", default, [lower, upper], "type", "description" ],
+parameters = [["effect_radius", "Ang", 20.75, [0, inf], "volume",
+               "effective radius of hard sphere"],
+              ["charge", "e", 19.0, [0, inf], "",
+               "charge on sphere (in electrons)"],
+              ["volfraction", "", 0.0192, [0, 0.74], "",
+               "volume fraction of spheres"],
+              ["temperature", "K", 318.16, [0, inf], "",
+               "temperature, in Kelvin, for Debye length calculation"],
+              ["saltconc", "M", 0.0, [-inf, inf], "",
+               "conc of salt, 1:1 electolyte, for Debye length"],
+              ["dielectconst", "", 71.08, [-inf, inf], "",
+               "dielectric constant of solvent (default water), for Debye length"],
+             ]
 
-parameters = [
-#   [ "name", "units", default, [lower, upper], "type",
-#     "description" ],
-    [ "effect_radius", "Ang",  20.75, [0, inf], "volume",
-      "effective radius of hard sphere" ],
-    [ "charge", "e",  19.0, [0, inf], "",
-      "charge on sphere (in electrons)" ],
-    [ "volfraction", "",  0.0192, [0, 0.74], "",
-      "volume fraction of spheres" ],
-    [ "temperature", "K", 318.16, [0, inf], "",
-      "temperature, in Kelvin, for Debye length calculation" ],
-    [ "saltconc", "M",  0.0, [-inf,inf], "",
-      "conc of salt, 1:1 electolyte, for Debye length" ],
-    [ "dielectconst", "",  71.08, [-inf,inf], "",
-      "dielectric constant of solvent (default water), for Debye length" ],
-    ]
-        
 # No volume normalization despite having a volume parameter
 # This should perhaps be volume normalized?
@@ -86 +83 @@
 Iqxy = """
     // never called since no orientation or magnetic parameters.
-    return -1.0;
+    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
     """
 # ER defaults to 0.0

sasmodels/models/HayterMSAsq_kernel.c

@@ -12 +12 @@
 double
 sqhcal(double qq, double gMSAWave[]);
-
-          
+  
 double Iq(double QQ,
       double effect_radius, double zz, double VolFrac, double Temp, double csalt, double dialec)  
@@ -487 +486 @@
 }
 
-// called as DiamCyl(hcyl,rcyl)
-double
-DiamCyl(double hcyl, double rcyl)
-{
-        
-        double diam,a,b,t1,t2,ddd;
-        double pi;
-        
-        pi = 4.0*atan(1.0);
-        if (rcyl == 0 || hcyl == 0) {
-                return 0.0;
-        }
-        a = rcyl;
-        b = hcyl/2.0;
-        t1 = a*a*2.0*b/2.0;
-        t2 = 1.0 + (b/a)*(1.0+a/b/2.0)*(1.0+pi*a/b/2.0);
-        ddd = 3.0*t1*t2;
-        diam = pow(ddd,(1.0/3.0));
-        
-        return(diam);
-}
-
-//prolate OR oblate ellipsoids                     THIS ROUTINE CURRENTLY UNUSED AS SASVIEW ONLY ALLOWS SPHERES
-//aa is the axis of rotation
-//if aa>bb, then PROLATE
-//if aa<bb, then OBLATE
-// A. Isihara, J. Chem. Phys. 18, 1446 (1950)
-//returns DIAMETER
-// called as DiamEllip(aa,bb)
-double
-DiamEllip(double aa, double bb)
-{
-        
-        double ee,e1,bd,b1,bL,b2,del,ddd,diam;
-
-        if (aa == 0 || bb == 0) {
-                return 0.0;
-        }
-        if (aa == bb) {
-                return 2.0*aa;
-        }
-        if(aa>bb) {
-                ee = (aa*aa - bb*bb)/(aa*aa);
-        }else{
-                ee = (bb*bb - aa*aa)/(bb*bb);
-        }
-        
-        bd = 1.0-ee;
-        e1 = sqrt(ee);
-        b1 = 1.0 + asin(e1)/(e1*sqrt(bd));
-        bL = (1.0+e1)/(1.0-e1);
-        b2 = 1.0 + bd/2/e1*log(bL);
-        del = 0.75*b1*b2;
-        
-        ddd = 2.0*(del+1.0)*aa*bb*bb;           //volume is always calculated correctly
-        diam = pow(ddd,(1.0/3.0));
-        
-        return(diam);
-}
-
 double
 sqhcal(double qq, double gMSAWave[])