source: sasview/src/sas/models/c_extension/libigor/libTwoPhase.c @ 98ae0ba

/*      TwoPhaseFit.c

*/

#include "StandardHeaders.h"                    // Include ANSI headers, Mac headers
#include "libTwoPhase.h"

/* internal functions */
static double
gammln(double xx) {

    double x,y,tmp,ser;
    static double cof[6]={76.18009172947146,-86.50532032941677,
    24.01409824083091,-1.231739572450155,
    0.1208650973866179e-2,-0.5395239384953e-5};
    int j;

    y=x=xx;
    tmp=x+5.5;
    tmp -= (x+0.5)*log(tmp);
    ser=1.000000000190015;
    for (j=0;j<=5;j++) ser += cof[j]/++y;
    return -tmp+log(2.5066282746310005*ser/x);
}

// scattering from the Teubner-Strey model for microemulsions - hardly needs to be an XOP...
double
TeubnerStreyModel(double dp[], double q)
{
        double inten,q2,q4;             //my local names
        
        q2 = q*q;
        q4 = q2*q2;
        
        inten = 1.0/(dp[0]+dp[1]*q2+dp[2]*q4);
        inten += dp[3];  
        return(inten);
}

double
Power_Law_Model(double dp[], double q)
{
        double qval;
        double inten,A,m,bgd;           //my local names
        
        qval= q;
        
        A = dp[0];
        m = dp[1];
        bgd = dp[2];
        inten = A*pow(qval,-m) + bgd;
        return(inten);
}


double
Peak_Lorentz_Model(double dp[], double q)
{
        double qval;
        double inten,I0, qpk, dq,bgd;           //my local names
        qval= q;
        
        I0 = dp[0];
        qpk = dp[1];
        dq = dp[2];
        bgd = dp[3];
        inten = I0/(1.0 + pow( (qval-qpk)/dq,2) ) + bgd;
        
        return(inten);
}

double
Peak_Gauss_Model(double dp[], double q)
{
        double qval;
        double inten,I0, qpk, dq,bgd;           //my local names
        
        qval= q;
        
        I0 = dp[0];
        qpk = dp[1];
        dq = dp[2];
        bgd = dp[3];
        inten = I0*exp(-0.5*pow((qval-qpk)/dq,2))+ bgd;
        
        return(inten);
}

double
Lorentz_Model(double dp[], double q)
{
        double qval;
        double inten,I0, L,bgd;         //my local names
        
        qval= q;
        
        I0 = dp[0];
        L = dp[1];
        bgd = dp[2];
        inten = I0/(1.0 + (qval*L)*(qval*L)) + bgd;
        
        return(inten);
}

double
Fractal(double dp[], double q)
{
        double x,pi;
        double r0,Df,corr,phi,sldp,sldm,bkg;
        double pq,sq,ans;
        
        pi = 4.0*atan(1.0);
        x=q;
        
        phi = dp[0];            // volume fraction of building block spheres...
        r0 = dp[1];             //  radius of building block
        Df = dp[2];             //  fractal dimension
        corr = dp[3];           //  correlation length of fractal-like aggregates
        sldp = dp[4];           // SLD of building block
        sldm = dp[5];           // SLD of matrix or solution
        bkg = dp[6];            //  flat background 
        
        //calculate P(q) for the spherical subunits, units cm-1 sr-1
        pq = 1.0e8*phi*4.0/3.0*pi*r0*r0*r0*(sldp-sldm)*(sldp-sldm)*pow((3*(sin(x*r0) - x*r0*cos(x*r0))/pow((x*r0),3)),2);
        
        //calculate S(q)
        sq = Df*exp(gammln(Df-1.0))*sin((Df-1.0)*atan(x*corr));
        sq /= pow((x*r0),Df) * pow((1.0 + 1.0/(x*corr)/(x*corr)),((Df-1.0)/2.0));
        sq += 1.0;
        //combine and return
        ans = pq*sq + bkg;
        
        return(ans);
}

// 6 JUL 2009 SRK changed definition of Izero scale factor to be uncorrelated with range
//
double
DAB_Model(double dp[], double q)
{
        double qval,inten;
        double Izero, range, incoh;
        
        qval= q;
        Izero = dp[0];
        range = dp[1];
        incoh = dp[2]; 
        
        inten = (Izero*range*range*range)/pow((1.0 + (qval*range)*(qval*range)),2) + incoh;
        
        return(inten);
}

// G. Beaucage's Unified Model (1-4 levels)
//
double
OneLevel(double dp[], double q)
{
        double x,ans,erf1;
        double G1,Rg1,B1,Pow1,bkg,scale;
        
        x=q;
        scale = dp[0];
        G1 = dp[1];
        Rg1 = dp[2];
        B1 = dp[3];
        Pow1 = dp[4];
        bkg = dp[5];
        
        erf1 = erf( (x*Rg1/sqrt(6.0)));
        
        ans = G1*exp(-x*x*Rg1*Rg1/3.0);
        ans += B1*pow((erf1*erf1*erf1/x),Pow1);
        
        if(x == 0) {
                ans = G1;
        }
        
        ans *= scale;
        ans += bkg;
        return(ans);
}

// G. Beaucage's Unified Model (1-4 levels)
//
double
TwoLevel(double dp[], double q)
{
        double x;
        double ans,G1,Rg1,B1,G2,Rg2,B2,Pow1,Pow2,bkg;
        double erf1,erf2,scale;
        
        x=q;
        
        scale = dp[0];
        G1 = dp[1];     //equivalent to I(0)
        Rg1 = dp[2];
        B1 = dp[3];
        Pow1 = dp[4];
        G2 = dp[5];
        Rg2 = dp[6];
        B2 = dp[7];
        Pow2 = dp[8];
        bkg = dp[9];
        
        erf1 = erf( (x*Rg1/sqrt(6.0)) );
        erf2 = erf( (x*Rg2/sqrt(6.0)) );
        //Print erf1
        
        ans = G1*exp(-x*x*Rg1*Rg1/3.0);
        ans += B1*exp(-x*x*Rg2*Rg2/3.0)*pow((erf1*erf1*erf1/x),Pow1);
        ans += G2*exp(-x*x*Rg2*Rg2/3.0);
        ans += B2*pow((erf2*erf2*erf2/x),Pow2);

        if(x == 0) {
                ans = G1+G2;
        }
        
        ans *= scale;
        ans += bkg;
        
        return(ans);
}

// G. Beaucage's Unified Model (1-4 levels)
//
double
ThreeLevel(double dp[], double q)
{
        double x;
        double ans,G1,Rg1,B1,G2,Rg2,B2,Pow1,Pow2,bkg;
        double G3,Rg3,B3,Pow3,erf3;
        double erf1,erf2,scale;
        
        x=q;
        
        scale = dp[0];
        G1 = dp[1];     //equivalent to I(0)
        Rg1 = dp[2];
        B1 = dp[3];
        Pow1 = dp[4];
        G2 = dp[5];
        Rg2 = dp[6];
        B2 = dp[7];
        Pow2 = dp[8];
        G3 = dp[9];
        Rg3 = dp[10];
        B3 = dp[11];
        Pow3 = dp[12];
        bkg = dp[13];
        
        erf1 = erf( (x*Rg1/sqrt(6.0)) );
        erf2 = erf( (x*Rg2/sqrt(6.0)) );
        erf3 = erf( (x*Rg3/sqrt(6.0)) );
        //Print erf1
        
        ans = G1*exp(-x*x*Rg1*Rg1/3.0) + B1*exp(-x*x*Rg2*Rg2/3.0)*pow((erf1*erf1*erf1/x),Pow1);
        ans += G2*exp(-x*x*Rg2*Rg2/3.0) + B2*exp(-x*x*Rg3*Rg3/3.0)*pow((erf2*erf2*erf2/x),Pow2);
        ans += G3*exp(-x*x*Rg3*Rg3/3.0) + B3*pow((erf3*erf3*erf3/x),Pow3);

        if(x == 0) {
                ans = G1+G2+G3;
        }
        
        ans *= scale;
        ans += bkg;
        
        return(ans);
}

// G. Beaucage's Unified Model (1-4 levels)
//
double
FourLevel(double dp[], double q)
{
        double x;
        double ans,G1,Rg1,B1,G2,Rg2,B2,Pow1,Pow2,bkg;
        double G3,Rg3,B3,Pow3,erf3;
        double G4,Rg4,B4,Pow4,erf4;
        double erf1,erf2,scale;
        
        x=q;
        
        scale = dp[0];
        G1 = dp[1];     //equivalent to I(0)
        Rg1 = dp[2];
        B1 = dp[3];
        Pow1 = dp[4];
        G2 = dp[5];
        Rg2 = dp[6];
        B2 = dp[7];
        Pow2 = dp[8];
        G3 = dp[9];
        Rg3 = dp[10];
        B3 = dp[11];
        Pow3 = dp[12];
        G4 = dp[13];
        Rg4 = dp[14];
        B4 = dp[15];
        Pow4 = dp[16];
        bkg = dp[17];
        
        erf1 = erf( (x*Rg1/sqrt(6.0)) );
        erf2 = erf( (x*Rg2/sqrt(6.0)) );
        erf3 = erf( (x*Rg3/sqrt(6.0)) );
        erf4 = erf( (x*Rg4/sqrt(6.0)) );
        
        ans = G1*exp(-x*x*Rg1*Rg1/3.0) + B1*exp(-x*x*Rg2*Rg2/3.0)*pow((erf1*erf1*erf1/x),Pow1);
        ans += G2*exp(-x*x*Rg2*Rg2/3.0) + B2*exp(-x*x*Rg3*Rg3/3.0)*pow((erf2*erf2*erf2/x),Pow2);
        ans += G3*exp(-x*x*Rg3*Rg3/3.0) + B3*exp(-x*x*Rg4*Rg4/3.0)*pow((erf3*erf3*erf3/x),Pow3);
        ans += G4*exp(-x*x*Rg4*Rg4/3.0) + B4*pow((erf4*erf4*erf4/x),Pow4);

        if(x == 0) {
                ans = G1+G2+G3+G4;
        }
        
        ans *= scale;
        ans += bkg;
        
    return(ans);
}

double
BroadPeak(double dp[], double q)
{
        // variables are:                                                       
        //[0] Porod term scaling
        //[1] Porod exponent
        //[2] Lorentzian term scaling
        //[3] Lorentzian screening length [A]
        //[4] peak location [1/A]
        //[5] Lorentzian exponent
        //[6] background
        
        double aa,nn,cc,LL,Qzero,mm,bgd,inten,qval;
        qval= q;
        aa = dp[0];
        nn = dp[1];
        cc = dp[2]; 
        LL = dp[3]; 
        Qzero = dp[4]; 
        mm = dp[5]; 
        bgd = dp[6]; 
        
        inten = aa/pow(qval,nn);
        inten += cc/(1.0 + pow((fabs(qval-Qzero)*LL),mm) );
        inten += bgd;
        
        return(inten);
}

double
CorrLength(double dp[], double q)
{
        // variables are:                                                       
        //[0] Porod term scaling
        //[1] Porod exponent
        //[2] Lorentzian term scaling
        //[3] Lorentzian screening length [A]
        //[4] Lorentzian exponent
        //[5] background
        
        double aa,nn,cc,LL,mm,bgd,inten,qval;
        qval= q;
        aa = dp[0];
        nn = dp[1];
        cc = dp[2]; 
        LL = dp[3]; 
        mm = dp[4]; 
        bgd = dp[5]; 
        
        inten = aa/pow(qval,nn);
        inten += cc/(1.0 + pow((qval*LL),mm) );
        inten += bgd;
        
        return(inten);
}

double
TwoLorentzian(double dp[], double q)
{
        // variables are:                                                       
        //[0] Lorentzian term scaling
        //[1] Lorentzian screening length [A]
        //[2] Lorentzian exponent
        //[3] Lorentzian #2 term scaling
        //[4] Lorentzian #2 screening length [A]
        //[5] Lorentzian #2 exponent
        //[6] background
                
        double aa,LL1,nn,cc,LL2,mm,bgd,inten,qval;
        qval= q;
        aa = dp[0];
        LL1 = dp[1];
        nn = dp[2]; 
        cc = dp[3]; 
        LL2 = dp[4]; 
        mm = dp[5]; 
        bgd= dp[6];
        
        inten = aa/(1.0 + pow((qval*LL1),nn) );
        inten += cc/(1.0 + pow((qval*LL2),mm) );
        inten += bgd;
        
        return(inten);
}

double
TwoPowerLaw(double dp[], double q)
{
        //[0] Coefficient
        //[1] (-) Power @ low Q
        //[2] (-) Power @ high Q
        //[3] crossover Q-value
        //[4] incoherent background
                
        double A, m1,m2,qc,bgd,scale,inten,qval;
        qval= q;
        A = dp[0];
        m1 = dp[1];
        m2 = dp[2]; 
        qc = dp[3]; 
        bgd = dp[4]; 
        
        if(qval<=qc){
                inten = A*pow(qval,-1.0*m1);
        } else {
                scale = A*pow(qc,-1.0*m1) / pow(qc,-1.0*m2);
                inten = scale*pow(qval,-1.0*m2);
        }
        
        inten += bgd;
        
        return(inten);
}

double
PolyGaussCoil(double dp[], double x)
{
        //w[0] = scale
        //w[1] = radius of gyration [ￜ]
        //w[2] = polydispersity, ratio of Mw/Mn
        //w[3] = bkg [cm-1]
                
        double scale,bkg,Rg,uval,Mw_Mn,inten,xi;

        scale = dp[0];
        Rg = dp[1];
        Mw_Mn = dp[2]; 
        bkg = dp[3]; 
        
        uval = Mw_Mn - 1.0;
        if(uval == 0.0) {
                uval = 1e-6;            //avoid divide by zero error
        }
        
        xi = Rg*Rg*x*x/(1.0+2.0*uval);
        
        if(xi < 1e-3) {
                return(scale+bkg);              //limiting value
        }
        
        inten = 2.0*(pow((1.0+uval*xi),(-1.0/uval))+xi-1.0);
        inten /= (1.0+uval)*xi*xi;

        inten *= scale;
        //add in the background
        inten += bkg;   
        return(inten);
}

double
GaussLorentzGel(double dp[], double x)
{
        //[0] Gaussian scale factor
        //[1] Gaussian (static) screening length
        //[2] Lorentzian (fluctuation) scale factor
        //[3] Lorentzian screening length
        //[4] incoherent background
                
        double Ig0,gg,Il0,ll,bgd,inten;

        Ig0 = dp[0];
        gg = dp[1];
        Il0 = dp[2]; 
        ll = dp[3];
        bgd = dp[4]; 
        
        inten = Ig0*exp(-1.0*x*x*gg*gg/2.0) + Il0/(1.0 + (x*ll)*(x*ll)) + bgd;
        
        return(inten);
}


double
GaussianShell(double w[], double x)
{
        // variables are:                                                       
        //[0] scale
        //[1] radius (ￜ)
        //[2] thick (ￜ) (thickness parameter - this is the std. dev. of the Gaussian width of the shell)
        //[3] polydispersity of the radius
        //[4] sld shell (ￜ-2)
        //[5] sld solvent
        //[6] background (cm-1)
        
        double scale,rad,delrho,bkg,del,thick,pd,sig,pi;
        double t1,t2,t3,t4,retval,exfact,vshell,vexcl,sldShell,sldSolvent;
        scale = w[0];
        rad = w[1];
        thick = w[2];
        pd = w[3];
        sldShell = w[4];
        sldSolvent = w[5];
        bkg = w[6];
        
        delrho = w[4] - w[5];
        sig = pd*rad;
        
        pi = 4.0*atan(1.0);
        
        ///APPROXIMATION (see eqn 4 - but not a bad approximation)
        // del is the equivalent shell thickness with sharp boundaries, centered at mean radius
        del = thick*sqrt(2.0*pi);
        
        // calculate the polydisperse shell volume and the excluded volume
        vshell=4.0*pi/3.0*( pow((rad+del/2.0),3) - pow((rad-del/2.0),3) ) *(1.0+pd*pd);
        vexcl=4.0*pi/3.0*( pow((rad+del/2.0),3) ) *(1.0+pd*pd);
        
        //intensity, eqn 9(a-d)
        exfact = exp(-2.0*sig*sig*x*x);
        
        t1 = 0.5*x*x*thick*thick*thick*thick*(1.0+cos(2.0*x*rad)*exfact);
        t2 = x*thick*thick*(rad*sin(2.0*x*rad) + 2.0*x*sig*sig*cos(2.0*x*rad))*exfact;
        t3 = 0.5*rad*rad*(1.0-cos(2.0*x*rad)*exfact);
        t4 = 0.5*sig*sig*(1.0+4.0*x*rad*sin(2.0*x*rad)*exfact+cos(2.0*x*rad)*(4.0*sig*sig*x*x-1.0)*exfact);
        
        retval = t1+t2+t3+t4;
        retval *= exp(-1.0*x*x*thick*thick);
        retval *= (del*del/x/x);
        retval *= 16.0*pi*pi*delrho*delrho*scale;
        retval *= 1.0e8;
        
        //NORMALIZED by the AVERAGE shell volume, since scale is the volume fraction of material
//      retval /= vshell
        retval /= vexcl;
        //re-normalize by polydisperse sphere volume, Gaussian distribution
        retval /= (1.0+3.0*pd*pd);
        
        retval += bkg;
        
        return(retval);
}