Changeset 68dd6a9 in sasmodels


Ignore:
Timestamp:
Mar 22, 2017 11:46:16 PM (2 years ago)
Author:
Paul Kienzle <pkienzle@…>
Branches:
master, core_shell_microgels, costrafo411, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
Children:
d86967b
Parents:
01ea374
Message:

triaxial ellipsoid: adjust to new asymmetric orientation definition; reimplement 1D model from Finnigan and Jacobs, 1971. Refs #890.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • sasmodels/models/triaxial_ellipsoid.c

    r925ad6e r68dd6a9  
    2020    double radius_polar) 
    2121{ 
    22     double sn, cn; 
    23     // translate a point in [-1,1] to a point in [0, 1] 
    24     const double zm = 0.5; 
    25     const double zb = 0.5; 
     22    const double pa = square(radius_equat_minor/radius_equat_major) - 1.0; 
     23    const double pc = square(radius_polar/radius_equat_major) - 1.0; 
     24    // translate a point in [-1,1] to a point in [0, pi/2] 
     25    const double zm = M_PI_4; 
     26    const double zb = M_PI_4; 
    2627    double outer = 0.0; 
    2728    for (int i=0;i<76;i++) { 
    28         //const double cos_alpha = (Gauss76Z[i]*(upper-lower) + upper + lower)/2; 
    29         const double x = 0.5*(Gauss76Z[i] + 1.0); 
    30         SINCOS(M_PI_2*x, sn, cn); 
    31         const double acosx2 = radius_equat_minor*radius_equat_minor*cn*cn; 
    32         const double bsinx2 = radius_equat_major*radius_equat_major*sn*sn; 
    33         const double c2 = radius_polar*radius_polar; 
     29        //const double u = Gauss76Z[i]*(upper-lower)/2 + (upper + lower)/2; 
     30        const double phi = Gauss76Z[i]*zm + zb; 
     31        const double pa_sinsq_phi = pa*square(sin(phi)); 
    3432 
    3533        double inner = 0.0; 
     34        const double um = 0.5; 
     35        const double ub = 0.5; 
    3636        for (int j=0;j<76;j++) { 
    37             const double ysq = square(Gauss76Z[j]*zm + zb); 
    38             const double t = q*sqrt(acosx2 + bsinx2*(1.0-ysq) + c2*ysq); 
    39             const double fq = sas_3j1x_x(t); 
    40             inner += Gauss76Wt[j] * fq * fq ; 
     37            // translate a point in [-1,1] to a point in [0, 1] 
     38            const double usq = square(Gauss76Z[j]*um + ub); 
     39            const double r = radius_equat_major*sqrt(pa_sinsq_phi*(1.0-usq) + 1.0 + pc*usq); 
     40            const double fq = sas_3j1x_x(q*r); 
     41            inner += Gauss76Wt[j] * fq * fq; 
    4142        } 
    42         outer += Gauss76Wt[i] * 0.5 * inner; 
     43        outer += Gauss76Wt[i] * inner;  // correcting for dx later 
    4344    } 
    44     // translate dx in [-1,1] to dx in [lower,upper] 
    45     const double fqsq = outer*zm; 
     45    // translate integration ranges from [-1,1] to [lower,upper] and normalize by 4 pi 
     46    const double fqsq = outer/4.0;  // = outer*um*zm*8.0/(4.0*M_PI); 
    4647    const double s = (sld - sld_solvent) * form_volume(radius_equat_minor, radius_equat_major, radius_polar); 
    4748    return 1.0e-4 * s * s * fqsq; 
     
    5859    double psi) 
    5960{ 
    60     double q, calpha, cmu, cnu; 
    61     ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, calpha, cmu, cnu); 
     61    double q, xhat, yhat, zhat; 
     62    ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, xhat, yhat, zhat); 
    6263 
    63     const double t = q*sqrt(radius_equat_minor*radius_equat_minor*cnu*cnu 
    64                           + radius_equat_major*radius_equat_major*cmu*cmu 
    65                           + radius_polar*radius_polar*calpha*calpha); 
    66     const double fq = sas_3j1x_x(t); 
     64    const double r = sqrt(square(radius_equat_minor*xhat) 
     65                          + square(radius_equat_major*yhat) 
     66                          + square(radius_polar*zhat)); 
     67    const double fq = sas_3j1x_x(q*r); 
    6768    const double s = (sld - sld_solvent) * form_volume(radius_equat_minor, radius_equat_major, radius_polar); 
    6869 
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