Changes in / [4840bec:5959da2] in sasmodels

Location:

sasmodels/models

Files:

• HayterMSAsq.py (modified) (1 diff)
• HayterMSAsq_kernel.c (modified) (2 diffs)

sasmodels/models/HayterMSAsq.py

@@ -90 +90 @@
 oldname = 'HayterMSAStructure'
 oldpars = dict()
-demo = dict(effect_radius=20.75, charge=19.0, volfraction=0.0192, temperature=318.16, saltconc=0.0, dielectconst=71.08, effect_radius_pd=0.1, effect_radius_pd_n=40)
+# default parameter set,  use  compare.sh -midQ -linear
+# note the calculation varies in different limiting cases so a wide range of parameters will be required for a thorough test!
+# odd that the default st has saltconc zero
+demo = dict(effect_radius = 20.75,charge=19.0,volfraction = 0.0192,temperature=318.16,saltconc=0.05,dielectconst=71.08,effect_radius_pd = 0.1,effect_radius_pd_n = 40)
 

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[])