source: sasview/src/sas/models/c_extension/libigor/2Y_OneYukawa.c @ ae2a197

/*
 *  Yukawa.c
 *  twoyukawa
 *
 *  Created by Marcus Hennig on 5/12/10.
 *  Copyright 2010 __MyCompanyName__. All rights reserved.
 *
 */

#include "2Y_OneYukawa.h"
#include "2Y_cpoly.h"
#include "2Y_utility.h"
#include "2Y_PairCorrelation.h"
#include <stdio.h>
#include <math.h>
#include <stdlib.h>

/*
================================================================================================== 
 
 Structure factor for the potential 
 
 V(r) = -kB * T * K * exp[ -Z * (r - 1)] / r for r > 1
 V(r) = inf for r <= 1
 
 The structure factor is parametrized by (a, b, c, d) 
 which depend on (Z, K, phi).  
 
================================================================================================== 
*/

double Y_sigma( double s, double Z, double a, double b, double c, double d )
{
        return -(a / 2. + b + c * exp( -Z )) / s + a * pow( s, -3 ) + b * pow( s, -2 ) + ( c + d ) * pow( s + Z, -1 );
}

double Y_tau( double s, double Z, double a, double b, double c )
{
        return b * pow( s, -2 ) + a * ( pow( s, -3 ) + pow( s, -2 ) ) - pow( s, -1 ) * c * Z * exp( -Z ) * pow( s + Z, -1 );
} 

double Y_q( double s, double Z, double a, double b, double c, double d )
{
        return Y_sigma(s, Z, a, b, c, d ) - exp( -s ) * Y_tau( s, Z, a, b, c );
}

double Y_g( double s, double phi, double Z, double a, double b, double c, double d )
{
        return s * Y_tau( s, Z, a, b, c ) * exp( -s ) / ( 1 - 12 * phi * Y_q( s, Z, a, b, c, d ) );
}

double Y_hq( double q, double Z, double K, double v )
{
        double t1, t2, t3, t4;

        if ( q == 0) 
        {
                return (exp(-2*Z)*(v + (v*(-1 + Z) - 2*K*Z)*exp(Z))*(-(v*(1 + Z)) + (v + 2*K*Z*(1 + Z))*exp(Z))*pow(K,-1)*pow(Z,-4))/4.;
        }
        else 
        {
                
                t1 = ( 1 - v / ( 2 * K * Z * exp( Z ) ) ) * ( ( 1 - cos( q ) ) / ( q*q ) - 1 / ( Z*Z + q*q ) );
                t2 = ( v*v * ( q * cos( q ) - Z * sin( q ) ) ) / ( 4 * K * Z*Z * q * ( Z*Z + q*q ) );
                t3 = ( q * cos( q ) + Z * sin( q ) ) / ( q * ( Z*Z + q*q ) );
                t4 = v / ( Z * exp( Z ) ) - v*v / ( 4 * K * Z*Z * exp( 2 * Z ) ) - K;
                
                return v / Z * t1 - t2 + t3 * t4;
        }
}

double Y_pc( double q, 
                        double Z, double K, double phi,
                        double a, double b, double c, double d )
{       
        double v = 24 * phi * K * exp( Z ) * Y_g( Z, phi, Z, a, b, c, d );
        
        double a0 = a * a;
        double b0 = -12 * phi *( pow( a + b,2 ) / 2 + a * c * exp( -Z ) );
        
        double t1, t2, t3, t4;
        
        if ( q == 0 ) 
        {
                t1 = a0 / 3;
                t2 = b0 / 4;
                t3 = a0 * phi / 12;
        }
        else 
        {
                t1 = a0 * ( sin( q ) - q * cos( q ) ) / pow( q, 3 );
                t2 = b0 * ( 2 * q * sin( q ) - ( q * q - 2 ) * cos( q ) - 2 ) / pow( q, 4 );
                t3 = a0 * phi * ( ( q*q - 6 ) * 4 * q * sin( q ) - ( pow( q, 4 ) - 12 * q*q + 24) * cos( q ) + 24 ) / ( 2 * pow( q, 6 ) );
        }
        t4 = Y_hq( q, Z, K, v );
        return -24 * phi * ( t1 + t2 + t3 + t4 );
}

double SqOneYukawa( double q, 
                                 double Z, double K, double phi,
                                 double a, double b, double c, double d )
{
        //structure factor one-yukawa potential
        return 1. / ( 1. - Y_pc( q, Z, K, phi, a, b, c, d ) );
}


/*
================================================================================================== 

 The structure factor S(q) for the one-Yukawa potential is parameterized by a,b,c,d which are
 the solution of a system of non-linear equations given Z,K, phi. There are at most 4 solutions 
 from which the physical one is chosen
 
================================================================================================== 
 */

double Y_LinearEquation_1( double Z, double K, double phi, double a, double b, double c, double d )
{
        return b - 12*phi*(-a/8. - b/6. + d*pow(Z,-2) + c*(pow(Z,-2) - exp(-Z)*(0.5 + (1 + Z)*pow(Z,-2))));
}

double Y_LinearEquation_2( double Z, double K, double phi, double a, double b, double c, double d )
{
        return 1 - a - 12*phi*(-a/3. - b/2. + d*pow(Z,-1) + c*(pow(Z,-1) - (1 + Z)*exp(-Z)*pow(Z,-1)));
}

double Y_LinearEquation_3( double Z, double K, double phi, double a, double b, double c, double d )
{
        return K*exp(Z) - Z*d*(1-12*phi*Y_q(Z, Z, a, b, c, d));
}

double Y_NonlinearEquation( double Z, double K, double phi, double a, double b, double c, double d )
{
        return c + d - 12*phi*((c + d)*Y_sigma(Z, Z, a, b, c, d) - c*exp(-Z)*Y_tau(Z, Z, a, b, c));
}

// Check the computed solutions satisfy the system of equations 
int Y_CheckSolution( double Z, double K, double phi, 
                                         double a, double b, double c, double d )
{
        double eq_1 = chop( Y_LinearEquation_1 ( Z, K, phi, a, b, c, d ) );
        double eq_2 = chop( Y_LinearEquation_2 ( Z, K, phi, a, b, c, d ) );
        double eq_3 = chop( Y_LinearEquation_3 ( Z, K, phi, a, b, c, d ) );
        double eq_4 = chop( Y_NonlinearEquation( Z, K,  phi, a, b, c, d ) );
        
        // check if all equation are zero
        return eq_1 == 0 && eq_2 == 0 && eq_3 == 0 && eq_4 == 0;
}

int Y_SolveEquations( double Z, double K, double phi, double* a, double* b, double* c, double* d, int debug )
{
        char buf[256];

        // at most there are 4 solutions for a,b,c,d
        double sol_a[4], sol_b[4], sol_c[4], sol_d[4];
        
        double m11 = (3*phi)/2.;
        double m13 = 6*phi*exp(-Z)*(2 + Z*(2 + Z) - 2*exp(Z))*pow(Z,-2);
        double m23 = -12*phi*exp(-Z)*(-1 - Z + exp(Z))*pow(Z,-1);
        double m31 = -6*phi*exp(-Z)*pow(Z,-2)*(2*(1 + Z) + exp(Z)*(-2 + pow(Z,2)));
        double m32 = -12*phi*(-1 + Z + exp(-Z))*pow(Z,-1);
        double m33 = 6*phi*exp(-2*Z)*pow(-1 + exp(Z),2);
        
        double delta = m23*m31 - m13*m32 + m11*(-4*m13*m31 + (4*m23*m31)/3. + (8*m13*m32)/3. - m23*m32) + m33 + (4*(-3 + m11)*m11*m33)/9.;
        double a1 = -(K*(m23 + (4*m11*(-3*m13 + m23))/3.)*exp(Z));
        double a2 = -(m13*(m32 + 4*m11*Z)) + ((3 + 4*m11)*(m33 + m23*Z))/3.;
        double a3 = -2*phi*pow(Z,-2)*(6*m23*m32 - 24*m11*m33 + 2*Z*((3 + 4*m11)*m33 - 3*m13*(m32 + 2*m11*Z)) + (3 + 4*m11)*m23*pow(Z,2));
        
        double b1 = -(K*((-3 + 8*m11)*m13 - 3*m11*m23)*exp(Z))/3.;
        double b2 = m13*(m31 - Z + (8*m11*Z)/3.) - m11*(m33 + m23*Z);
        double b3 = 2*phi*pow(Z,-2)*(m13*Z*(-6*m31 + 3*Z - 8*m11*Z) + 2*m33*(3 - 8*m11 + 3*m11*Z) + 3*m23*(2*m31 + m11*pow(Z,2)));
        
        double c1 = -(K*exp(Z)*pow(3 - 2*m11,2))/9.;
        double c2 = -((3 + 4*m11)*m31)/3. + m11*m32 + Z + (4*(-3 + m11)*m11*Z)/9.;
        double c3 = (-2*phi*pow(Z,-2)*(6*(12*m11*m31 + 3*m32 - 8*m11*m32) - 6*((3 + 4*m11)*m31 - 3*m11*m32)*Z + pow(3 - 2*m11,2)*pow(Z,2)))/3.;
        
        // determine d, as roots of the polynomial, from that build a,b,c
        
        double real_coefficient[5];
        double imag_coefficient[5];
        
        double real_root[4];
        double imag_root[4];
        
        double zeta = 24*phi*pow(-6*phi*Z*cosh(Z/2.) + (12*phi + (-1 + phi)*pow(Z,2))*sinh(Z/2.),2);    
        double A[5];
        int degree,i,j,n_roots;
        double x,y;
        int n,selected_root;
        double qmax,q,dq,min,sum,dr;
        double *sq,*gr;
        
        
        A[0] = -(exp(3*Z)*pow(K,2)*pow(-1 + phi,2)*pow(Z,3) / zeta );
        A[1] = K*Z*exp(Z)*(6*phi*(2 + 4*phi + (2 + phi)*Z) + exp(Z)*
                                           ((-24 + Z*(18 + (-6 + Z)*Z))*pow(phi,2) - 2*phi*(6 + (-3 + Z)*pow(Z,2)) + pow(Z,3))) / zeta;
        A[2] = -12*K*phi*exp(Z)*pow(-1 + phi,2)*pow(Z,3)/zeta;
        A[3] = 6*phi*Z*exp(-Z)*(-12*phi*(1 + 2*phi)*(-1 + exp(Z)) + 6*phi*Z*(3*phi + (2 + phi)*exp(Z)) + 
                                                        6*(-1 + phi)*phi*pow(Z,2) + pow(-1 + phi,2)*pow(Z,3))/zeta;
        A[4] = -36*exp(-Z)*pow(-1 + phi,2)*pow(phi,2)*pow(Z,3)/zeta;
/*      
        if ( debug )
        {
                sprintf (buf, "(Z,K,phi) = (%g, %g, %g)\r", K, Z, phi );
                XOPNotice(buf);
                sprintf (buf, "A = (%g, %g, %g, %g, %g)\r", A[0], A[1], A[2], A[3], A[4] );
                XOPNotice(buf);
        }
*/      
        //integer degree of polynomial
        degree = 4;
        
        // vector of real and imaginary coefficients in order of decreasing powers
        for ( i = 0; i <= degree; i++ )
        {
                real_coefficient[i] = A[4-i];
                imag_coefficient[i] = 0.;
        }
        
        // Jenkins-Traub method to approximate the roots of the polynomial
        cpoly( real_coefficient, imag_coefficient, degree, real_root, imag_root );
        
        // show the result if in debug mode
/*
        if ( debug )
        {
                for ( i = 0; i < degree; i++ )
                {
                        x = real_root[i];
                        y = imag_root[i];
                        sprintf(buf, "root(%d) = %g + %g i\r", i+1, x, y );
                        XOPNotice(buf);
                }
                sprintf(buf, "\r" );
                XOPNotice(buf);
        }
 */
        // determine the set of solutions for a,b,c,d,
        j = 0;
        for ( i = 0; i < degree; i++ ) 
        {
                x = real_root[i];
                y = imag_root[i];
                
                if ( chop( y ) == 0 ) 
                {
                        sol_a[j] = ( a1 + a2 * x + a3 * x * x ) / ( delta * x );
                        sol_b[j] = ( b1 + b2 * x + b3 * x * x ) / ( delta * x );
                        sol_c[j] = ( c1 + c2 * x + c3 * x * x ) / ( delta * x );
                        sol_d[j] = x;
        
                        j++;
                }
        }

        // number  remaining roots 
        n_roots = j;
        
//      sprintf(buf, "inside Y_solveEquations OK, before malloc: n_roots = %d\r",n_roots);
//      XOPNotice(buf); 
        
        // if there is still more than one root left, than choose the one with the minimum
        // average value inside the hardcore
        
        
        
        if ( n_roots > 1 )
        {
                // the number of q values should be a power of 2
                // in order to speed up the FFT
                n = 1 << 14;            //= 16384
                
                // the maximum q value should be large enough 
                // to enable a reasoble approximation of g(r)
                qmax = 1000.;
                dq = qmax / ( n - 1 );
                
                // step size for g(r) = dr
                
                // allocate memory for pair correlation function g(r)
                // and structure factor S(q)
                // (note that sq and gr are pointers)
                sq = malloc( sizeof( double ) * n );
                gr = malloc( sizeof( double ) * n );
                
                // loop over all remaining roots
                min = 1e99;
                selected_root=0;        
                
//              sprintf(buf, "after malloc: n,dq = %d  %g\r",n,dq);
//              XOPNotice(buf);
                                
                for ( j = 0; j < n_roots; j++) 
                {
                        // calculate structure factor at different q values
                        for ( i = 0; i < n ; i++) 
                        {
                                q = dq * i;
                                sq[i] = SqOneYukawa( q, Z, K, phi, sol_a[j], sol_b[j], sol_c[j], sol_d[j] );
/*                              
                                if(i<20 && debug) {
                                        sprintf(buf, "after SqOneYukawa: s(q) = %g\r",sq[i] );
                                        XOPNotice(buf); 
                                }
 */
                        }
                                                
                        // calculate pair correlation function for given
                        // structure factor, g(r) is computed at values
                        // r(i) = i * dr
                        PairCorrelation( phi, dq, sq, &dr, gr, n );
                        
//                      sprintf(buf, "after PairCorrelation: \r");
//                      XOPNotice(buf);
                        
                        // determine sum inside the hardcore 
                        // 0 =< r < 1 of the pair-correlation function
                        sum = 0;
                        for (i = 0; i < floor( 1. / dr ); i++ ) 
                        {
                                sum += fabs( gr[i] );
/*                              
                                if(i<20 && debug) {
                                        sprintf(buf, "g(r) in core = %g\r",fabs(gr[i]));
                                        XOPNotice(buf);
                                }
 */
                        }
                        
//                      sprintf(buf, "after hard core: sum, min = %g %g\r",sum,min);
//                      XOPNotice(buf);
                        
                        if ( sum < min )
                        {
                                min = sum;
                                selected_root = j;
                        }
                        
                        
                }       
                free( gr );
                free( sq );
                
//              sprintf(buf, "after free: selected root = %d\r",selected_root);
//              XOPNotice(buf);
                
                // physical solution was found
                *a = sol_a[ selected_root ];
                *b = sol_b[ selected_root ];
                *c = sol_c[ selected_root ];
                *d = sol_d[ selected_root ];
                
//              sprintf(buf, "after solution found (ret 1): \r");
//              XOPNotice(buf);
                
                return 1;
        }
        else if ( n_roots == 1 ) 
        {
                *a = sol_a[0];
                *b = sol_b[0];
                *c = sol_c[0];
                *d = sol_d[0];
                
                return 1;
        }
        // no solution was found
        return 0;
}