/*******************************************************************************
*
* McXtrace, X-ray tracing package
*         Copyright, All rights reserved
*         DTU Physics, Kgs. Lyngby, Denmark
*         Synchrotron SOLEIL, Saint-Aubin, France
*
* Component: SasView_binary_hard_sphere
*
* %Identification
* Written by: Jose Robledo
* Based on sasmodels from SasView
* Origin: FZJ / DTU / ESS DMSC
*
*
* SasView binary_hard_sphere model component as sample description.
*
* %Description
*
* SasView_binary_hard_sphere component, generated from binary_hard_sphere.c in sasmodels.
*
* Example: 
*  SasView_binary_hard_sphere(radius_lg, radius_sm, volfraction_lg, volfraction_sm, sld_lg, sld_sm, sld_solvent, 
*     model_scale=1.0, model_abs=0.0, xwidth=0.01, yheight=0.01, zdepth=0.005, R=0, 
*     int target_index=1, target_x=0, target_y=0, target_z=1,
*     focus_xw=0.5, focus_yh=0.5, focus_aw=0, focus_ah=0, focus_r=0, 
*     pd_radius_lg=0.0, pd_radius_sm=0.0)
*
* %Parameters
* INPUT PARAMETERS:
* radius_lg: [Ang] ([0, inf]) radius of large particle.
* radius_sm: [Ang] ([0, inf]) radius of small particle.
* volfraction_lg: [] ([0, 1]) volume fraction of large particle.
* volfraction_sm: [] ([0, 1]) volume fraction of small particle.
* sld_lg: [1e-6/Ang^2] ([-inf, inf]) scattering length density of large particle.
* sld_sm: [1e-6/Ang^2] ([-inf, inf]) scattering length density of small particle.
* sld_solvent: [1e-6/Ang^2] ([-inf, inf]) Solvent scattering length density.
* Optional parameters:
* model_abs: [ ] Absorption cross section density at 2200 m/s.
* model_scale: [ ] Global scale factor for scattering kernel. For systems without inter-particle interference, the form factors can be related to the scattering intensity by the particle volume fraction.
* xwidth: [m] ([-inf, inf]) Horiz. dimension of sample, as a width.
* yheight: [m] ([-inf, inf]) vert . dimension of sample, as a height for cylinder/box
* zdepth: [m] ([-inf, inf]) depth of sample
* R: [m] Outer radius of sample in (x,z) plane for cylinder/sphere.
* target_x: [m] relative focus target position.
* target_y: [m] relative focus target position.
* target_z: [m] relative focus target position.
* target_index: [ ] Relative index of component to focus at, e.g. next is +1.
* focus_xw: [m] horiz. dimension of a rectangular area.
* focus_yh: [m], vert. dimension of a rectangular area.
* focus_aw: [deg], horiz. angular dimension of a rectangular area.
* focus_ah: [deg], vert. angular dimension of a rectangular area.
* focus_r: [m] case of circular focusing, focusing radius.
* pd_radius_lg: [] (0,inf) defined as (dx/x), where x is de mean value and dx the standard devition of the variable.
* pd_radius_sm: [] (0,inf) defined as (dx/x), where x is de mean value and dx the standard devition of the variable
*
* %Link
* %End
*******************************************************************************/
DEFINE COMPONENT SasView_binary_hard_sphere

SETTING PARAMETERS (
        radius_lg=100,
        radius_sm=25,
        volfraction_lg=0.1,
        volfraction_sm=0.2,
        sld_lg=3.5,
        sld_sm=0.5,
        sld_solvent=6.36,
        model_scale=1.0,
        model_abs=0.0,
        xwidth=0.01,
        yheight=0.01,
        zdepth=0.005,
        R=0,
        target_x=0,
        target_y=0,
        target_z=1,
        int target_index=1,
        focus_xw=0.5,
        focus_yh=0.5,
        focus_aw=0,
        focus_ah=0,
        focus_r=0,
        pd_radius_lg=0.0,
        pd_radius_sm=0.0)


SHARE %{
%include "sas_kernel_header.c"

/* BEGIN Required header for SASmodel binary_hard_sphere */
#define HAS_Iq
#define FORM_VOL

#ifndef SAS_HAVE_sas_3j1x_x
#define SAS_HAVE_sas_3j1x_x

#line 1 "sas_3j1x_x"
/**
* Spherical Bessel function 3*j1(x)/x
*
* Used for low q to avoid cancellation error.
* Note that the values differ from sasview ~ 5e-12 rather than 5e-14, but
* in this case it is likely cancellation errors in the original expression
* using double precision that are the source.
*/
double sas_3j1x_x(double q);

// The choice of the number of terms in the series and the cutoff value for
// switching between series and direct calculation depends on the numeric
// precision.
//
// Point where direct calculation reaches machine precision:
//
//   single machine precision eps 3e-8 at qr=1.1 **
//   double machine precision eps 4e-16 at qr=1.1
//
// Point where Taylor series reaches machine precision (eps), where taylor
// series matches direct calculation (cross) and the error at that point:
//
//   prec   n eps  cross  error
//   single 3 0.28  0.4   6.2e-7
//   single 4 0.68  0.7   2.3e-7
//   single 5 1.18  1.2   7.5e-8
//   double 3 0.01  0.03  2.3e-13
//   double 4 0.06  0.1   3.1e-14
//   double 5 0.16  0.2   5.0e-15
//
// ** Note: relative error on single precision starts increase on the direct
// method at qr=1.1, rising from 3e-8 to 5e-5 by qr=1e3.  This should be
// safe for the sans range, with objects of 100 nm supported to a q of 0.1
// while maintaining 5 digits of precision.  For usans/sesans, the objects
// are larger but the q is smaller, so again it should be fine.
//
// See explore/sph_j1c.py for code to explore these ranges.

// Use 4th order series
#if FLOAT_SIZE>4
#define SPH_J1C_CUTOFF 0.1
#else
#define SPH_J1C_CUTOFF 0.7
#endif
#pragma acc routine seq
double sas_3j1x_x(double q)
{
    // 2017-05-18 PAK - support negative q
    if (fabs(q) < SPH_J1C_CUTOFF) {
        const double q2 = q*q;
        return (1.0 + q2*(-3./30. + q2*(3./840. + q2*(-3./45360.))));// + q2*(3./3991680.)))));
    } else {
        double sin_q, cos_q;
        SINCOS(q, sin_q, cos_q);
        return 3.0*(sin_q/q - cos_q)/(q*q);
    }
}


#endif // SAS_HAVE_sas_3j1x_x


#ifndef SAS_HAVE_binary_hard_sphere
#define SAS_HAVE_binary_hard_sphere

#line 1 "binary_hard_sphere"
double form_volume_binary_hard_sphere(void);

double Iq_binary_hard_sphere(double q,
    double lg_radius, double sm_radius,
    double lg_vol_frac, double sm_vol_frac,
    double lg_sld, double sm_sld, double solvent_sld
    );

void calculate_psfs(double qval,
    double r2, double nf2,
    double aa, double phi,
    double *s11, double *s22, double *s12
    );

double form_volume_binary_hard_sphere(void)
{
    return 1.0;
}

double Iq_binary_hard_sphere(double q,
    double lg_radius, double sm_radius,
    double lg_vol_frac, double sm_vol_frac,
    double lg_sld, double sm_sld, double solvent_sld)
{
    double r2,r1,nf2,phi,aa,rho2,rho1,rhos,inten;       //my local names
    double psf11,psf12,psf22;
    double phi1,phi2,phr,a3;
    double v1,v2,n1,n2,qr1,qr2,b1,b2,sc1,sc2;

    r2 = lg_radius;
    r1 = sm_radius;
    phi2 = lg_vol_frac;
    phi1 = sm_vol_frac;
    rho2 = lg_sld;
    rho1 = sm_sld;
    rhos = solvent_sld;


    phi = phi1 + phi2;
    aa = r1/r2;
    //calculate the number fraction of larger spheres (eqn 2 in reference)
    a3=aa*aa*aa;
    phr=phi2/phi;
    nf2 = phr*a3/(1.0-phr+phr*a3);
    // calculate the PSF's here
    calculate_psfs(q,r2,nf2,aa,phi,&psf11,&psf22,&psf12);

    // /* do form factor calculations  */

    v1 = M_4PI_3*r1*r1*r1;
    v2 = M_4PI_3*r2*r2*r2;

    n1 = phi1/v1;
    n2 = phi2/v2;

    qr1 = r1*q;
    qr2 = r2*q;

    sc1 = sas_3j1x_x(qr1);
    sc2 = sas_3j1x_x(qr2);
    b1 = r1*r1*r1*(rho1-rhos)*M_4PI_3*sc1;
    b2 = r2*r2*r2*(rho2-rhos)*M_4PI_3*sc2;
    inten = n1*b1*b1*psf11;
    inten += sqrt(n1*n2)*2.0*b1*b2*psf12;
    inten += n2*b2*b2*psf22;
    ///* convert I(1/A) to (1/cm)  */
    inten *= 1.0e8;
    ///*convert rho^2 in 10^-6A to A*/
    inten *= 1.0e-12;
    return(inten);
}


void calculate_psfs(double qval,
    double r2, double nf2,
    double aa, double phi,
    double *s11, double *s22, double *s12)
{
    //  variable qval,r2,nf2,aa,phi,&s11,&s22,&s12

    //   calculate constant terms
    double s2,v,a3,v1,v2,g11,g12,g22,wmv,wmv3,wmv4;
    double a1,a2i,a2,b1,b2,b12,gm1,gm12;
    double yy,ay,ay2,ay3,t1,t2,t3,f11,y2,y3,tt1,tt2,tt3;
    double c11,c22,c12,f12,f22,ttt1,ttt2,ttt3,ttt4,yl,y13;
    double t21,t22,t23,t31,t32,t33,t41,t42,yl3,wma3,y1;

    s2 = 2.0*r2;
//    s1 = aa*s2;  why is this never used?  check original paper?
    v = phi;
    a3 = aa*aa*aa;
    v1=((1.-nf2)*a3/(nf2+(1.-nf2)*a3))*v;
    v2=(nf2/(nf2+(1.-nf2)*a3))*v;
    g11=((1.+.5*v)+1.5*v2*(aa-1.))/(1.-v)/(1.-v);
    g22=((1.+.5*v)+1.5*v1*(1./aa-1.))/(1.-v)/(1.-v);
    g12=((1.+.5*v)+1.5*(1.-aa)*(v1-v2)/(1.+aa))/(1.-v)/(1.-v);
    wmv = 1/(1.-v);
    wmv3 = wmv*wmv*wmv;
    wmv4 = wmv*wmv3;
    a1=3.*wmv4*((v1+a3*v2)*(1.+v+v*v)-3.*v1*v2*(1.-aa)*(1.-aa)*(1.+v1+aa*(1.+v2))) + ((v1+a3*v2)*(1.+2.*v)+(1.+v+v*v)-3.*v1*v2*(1.-aa)*(1.-aa)-3.*v2*(1.-aa)*(1.-aa)*(1.+v1+aa*(1.+v2)))*wmv3;
    a2i=((v1+a3*v2)*(1.+v+v*v)-3.*v1*v2*(1.-aa)*(1.-aa)*(1.+v1+aa*(1.+v2)))*3*wmv4 + ((v1+a3*v2)*(1.+2.*v)+a3*(1.+v+v*v)-3.*v1*v2*(1.-aa)*(1.-aa)*aa-3.*v1*(1.-aa)*(1.-aa)*(1.+v1+aa*(1.+v2)))*wmv3;
    a2=a2i/a3;
    b1=-6.*(v1*g11*g11+.25*v2*(1.+aa)*(1.+aa)*aa*g12*g12);
    b2=-6.*(v2*g22*g22+.25*v1/a3*(1.+aa)*(1.+aa)*g12*g12);
    b12=-3.*aa*(1.+aa)*(v1*g11/aa/aa+v2*g22)*g12;
    gm1=(v1*a1+a3*v2*a2)*.5;
    gm12=2.*gm1*(1.-aa)/aa;
    //c
    //c   calculate the direct correlation functions and print results
    //c
    //  do 20 j=1,npts

    yy=qval*s2;
    //c   calculate direct correlation functions
    //c   ----c11
    ay=aa*yy;
    ay2 = ay*ay;
    ay3 = ay*ay*ay;
    t1=a1*(sin(ay)-ay*cos(ay));
    t2=b1*(2.*ay*sin(ay)-(ay2-2.)*cos(ay)-2.)/ay;
    t3=gm1*((4.*ay*ay2-24.*ay)*sin(ay)-(ay2*ay2-12.*ay2+24.)*cos(ay)+24.)/ay3;
    f11=24.*v1*(t1+t2+t3)/ay3;

    //c ------c22
    y2=yy*yy;
    y3=yy*y2;
    tt1=a2*(sin(yy)-yy*cos(yy));
    tt2=b2*(2.*yy*sin(yy)-(y2-2.)*cos(yy)-2.)/yy;
    tt3=gm1*((4.*y3-24.*yy)*sin(yy)-(y2*y2-12.*y2+24.)*cos(yy)+24.)/ay3;
    f22=24.*v2*(tt1+tt2+tt3)/y3;

    //c   -----c12
    yl=.5*yy*(1.-aa);
    yl3=yl*yl*yl;
    wma3 = (1.-aa)*(1.-aa)*(1.-aa);
    y1=aa*yy;
    y13 = y1*y1*y1;
    ttt1=3.*wma3*v*sqrt(nf2)*sqrt(1.-nf2)*a1*(sin(yl)-yl*cos(yl))/((nf2+(1.-nf2)*a3)*yl3);
    t21=b12*(2.*y1*cos(y1)+(y1*y1-2.)*sin(y1));
    t22=gm12*((3.*y1*y1-6.)*cos(y1)+(y1*y1*y1-6.*y1)*sin(y1)+6.)/y1;
    t23=gm1*((4.*y13-24.*y1)*cos(y1)+(y13*y1-12.*y1*y1+24.)*sin(y1))/(y1*y1);
    t31=b12*(2.*y1*sin(y1)-(y1*y1-2.)*cos(y1)-2.);
    t32=gm12*((3.*y1*y1-6.)*sin(y1)-(y1*y1*y1-6.*y1)*cos(y1))/y1;
    t33=gm1*((4.*y13-24.*y1)*sin(y1)-(y13*y1-12.*y1*y1+24.)*cos(y1)+24.)/(y1*y1);
    t41=cos(yl)*((sin(y1)-y1*cos(y1))/(y1*y1) + (1.-aa)/(2.*aa)*(1.-cos(y1))/y1);
    t42=sin(yl)*((cos(y1)+y1*sin(y1)-1.)/(y1*y1) + (1.-aa)/(2.*aa)*sin(y1)/y1);
    ttt2=sin(yl)*(t21+t22+t23)/(y13*y1);
    ttt3=cos(yl)*(t31+t32+t33)/(y13*y1);
    ttt4=a1*(t41+t42)/y1;
    f12=ttt1+24.*v*sqrt(nf2)*sqrt(1.-nf2)*a3*(ttt2+ttt3+ttt4)/(nf2+(1.-nf2)*a3);

    c11=f11;
    c22=f22;
    c12=f12;
    *s11=1./(1.+c11-(c12)*c12/(1.+c22));
    *s22=1./(1.+c22-(c12)*c12/(1.+c11));
    *s12=-c12/((1.+c11)*(1.+c22)-(c12)*(c12));

    return;
}


#endif // SAS_HAVE_binary_hard_sphere



/* END Required header for SASmodel binary_hard_sphere */
%}
    DECLARE
%{
  double shape;
  double my_a_k;
%}

INITIALIZE
%{
shape=-1;  /* -1:no shape, 0:cyl, 1:box, 2:sphere  */
if (xwidth && yheight && zdepth)
    shape=1;
  else if (R > 0 && yheight)
    shape=0;
  else if (R > 0 && !yheight)
    shape=2;
  if (shape < 0)
    exit(fprintf(stderr, "SasView_model: %s: sample has invalid dimensions.\n"
                         "ERROR     Please check parameter values.\n", NAME_CURRENT_COMP));

  /* now compute target coords if a component index is supplied */
  if (!target_index && !target_x && !target_y && !target_z) target_index=1;
  if (target_index)
  {
    Coords ToTarget;
    ToTarget = coords_sub(POS_A_COMP_INDEX(INDEX_CURRENT_COMP+target_index),POS_A_CURRENT_COMP);
    ToTarget = rot_apply(ROT_A_CURRENT_COMP, ToTarget);
    coords_get(ToTarget, &target_x, &target_y, &target_z);
  }

  if (!(target_x || target_y || target_z)) {
    printf("SasView_model: %s: The target is not defined. Using direct beam (Z-axis).\n",
      NAME_CURRENT_COMP);
    target_z=1;
  }

  /*TODO fix absorption*/
  my_a_k = model_abs; /* assume absorption is given in 1/m */

%}


TRACE
%{
  double l0, l1, k, l_full, l, dl, d_Phi;
  double aim_x=0, aim_y=0, aim_z=1, axis_x, axis_y, axis_z;
  double f, solid_angle, kx_i, ky_i, kz_i, q, qx, qy, qz;
  char intersect=0;

  /* Intersection photon trajectory / sample (sample surface) */
  if (shape == 0){
    intersect = cylinder_intersect(&l0, &l1, x, y, z, kx, ky, kz, R, yheight);}
  else if (shape == 1){
    intersect = box_intersect(&l0, &l1, x, y, z, kx, ky, kz, xwidth, yheight, zdepth);}
  else if (shape == 2){
    intersect = sphere_intersect(&l0, &l1, x, y, z, kx, ky, kz, R);}
  if(intersect)
  {
    if(l0 < 0)
      ABSORB;

    /* Photon enters at l0. */
    k = sqrt(kx*kx + ky*ky + kz*kz);
    l_full = (l1 - l0);          /* Length of full path through sample */
    dl = rand01()*(l1 - l0) + l0;    /* Point of scattering */
    PROP_DL(dl);                     /* Point of scattering */
    l = (dl-l0);                   /* Penetration in sample */

    kx_i=kx;
    ky_i=ky;
    kz_i=kz;
    if ((target_x || target_y || target_z)) {
      aim_x = target_x-x;            /* Vector pointing at target (anal./det.) */
      aim_y = target_y-y;
      aim_z = target_z-z;
    }
    if(focus_aw && focus_ah) {
      randvec_target_rect_angular(&kx, &ky, &kz, &solid_angle,
        aim_x, aim_y, aim_z, focus_aw, focus_ah, ROT_A_CURRENT_COMP);
    } else if(focus_xw && focus_yh) {
      randvec_target_rect(&kx, &ky, &kz, &solid_angle,
        aim_x, aim_y, aim_z, focus_xw, focus_yh, ROT_A_CURRENT_COMP);
    } else {
      randvec_target_circle(&kx, &ky, &kz, &solid_angle, aim_x, aim_y, aim_z, focus_r);
    }
    NORM(kx, ky, kz);
    kx *= k;
    ky *= k;
    kz *= k;
    qx = (kx_i-kx);
    qy = (ky_i-ky);
    qz = (kz_i-kz);
    q = sqrt(qx*qx+qy*qy+qz*qz);
    
    double trace_radius_lg=radius_lg;
    double trace_radius_sm=radius_sm;
    if ( pd_radius_lg!=0.0 || pd_radius_sm!=0.0 ){
    trace_radius_lg = (randnorm()*pd_radius_lg+1.0)*radius_lg;
    trace_radius_sm = (randnorm()*pd_radius_sm+1.0)*radius_sm;
    }

        


    // Sample dependent. Retrieved from SasView./////////////////////
    float Iq_out;
    Iq_out = 1;

    Iq_out = Iq_binary_hard_sphere(q, trace_radius_lg, trace_radius_sm, volfraction_lg, volfraction_sm, sld_lg, sld_sm, sld_solvent);


    float vol;
    vol = 1;

    // Scale by 1.0E2 [SasView: 1/cm  ->   McXtrace: 1/m]
    Iq_out = model_scale*Iq_out / vol * 1.0E2;

    
    p *= l_full*solid_angle/(4*PI)*Iq_out*exp(-my_a_k*(l+l1));


    SCATTER;
  }
%}

MCDISPLAY
%{

  if (shape == 0) {	/* cylinder */
    circle("xz", 0,  yheight/2.0, 0, R);
    circle("xz", 0, -yheight/2.0, 0, R);
    line(-R, -yheight/2.0, 0, -R, +yheight/2.0, 0);
    line(+R, -yheight/2.0, 0, +R, +yheight/2.0, 0);
    line(0, -yheight/2.0, -R, 0, +yheight/2.0, -R);
    line(0, -yheight/2.0, +R, 0, +yheight/2.0, +R);
  }
  else if (shape == 1) { 	/* box */
    double xmin = -0.5*xwidth;
    double xmax =  0.5*xwidth;
    double ymin = -0.5*yheight;
    double ymax =  0.5*yheight;
    double zmin = -0.5*zdepth;
    double zmax =  0.5*zdepth;
    multiline(5, xmin, ymin, zmin,
                 xmax, ymin, zmin,
                 xmax, ymax, zmin,
                 xmin, ymax, zmin,
                 xmin, ymin, zmin);
    multiline(5, xmin, ymin, zmax,
                 xmax, ymin, zmax,
                 xmax, ymax, zmax,
                 xmin, ymax, zmax,
                 xmin, ymin, zmax);
    line(xmin, ymin, zmin, xmin, ymin, zmax);
    line(xmax, ymin, zmin, xmax, ymin, zmax);
    line(xmin, ymax, zmin, xmin, ymax, zmax);
    line(xmax, ymax, zmin, xmax, ymax, zmax);
  }
  else if (shape == 2) {	/* sphere */
    circle("xy", 0,  0.0, 0, R);
    circle("xz", 0,  0.0, 0, R);
    circle("yz", 0,  0.0, 0, R);
  }
%}
END

