source: sasmodels/sasmodels/models/hollow_rectangular_prism.c @ ee60aa7

// TODO: interface to form_volume/shell_volume not yet settled
static double
shell_volume(double *total, double length_a, double b2a_ratio, double c2a_ratio, double thickness)
{
    double length_b = length_a * b2a_ratio;
    double length_c = length_a * c2a_ratio;
    double a_core = length_a - 2.0*thickness;
    double b_core = length_b - 2.0*thickness;
    double c_core = length_c - 2.0*thickness;
    double vol_core = a_core * b_core * c_core;
    *total = length_a * length_b * length_c;
    return *total - vol_core;
}

static double
form_volume(double length_a, double b2a_ratio, double c2a_ratio, double thickness)
{
    double total;
    return shell_volume(&total, length_a, b2a_ratio, c2a_ratio, thickness);
}

static double
effective_radius(int mode, double length_a, double b2a_ratio, double c2a_ratio, double thickness)
//effective_radius_type = ["equivalent sphere","half length_a", "half length_b", "half length_c",
//                         "equivalent outer circular cross-section","half ab diagonal","half diagonal"]
// NOTE length_a is external dimension!
{
    switch (mode) {
    case 1: // equivalent sphere
        return cbrt(0.75*cube(length_a)*b2a_ratio*c2a_ratio/M_PI);
    case 2: // half length_a
        return 0.5 * length_a;
    case 3: // half length_b
        return 0.5 * length_a*b2a_ratio;
    case 4: // half length_c
        return 0.5 * length_a*c2a_ratio;
    case 5: // equivalent outer circular cross-section
        return length_a*sqrt(b2a_ratio/M_PI);
    case 6: // half ab diagonal
        return 0.5*sqrt(square(length_a) * (1.0 + square(b2a_ratio)));
    case 7: // half diagonal
        return 0.5*sqrt(square(length_a) * (1.0 + square(b2a_ratio) + square(c2a_ratio)));
    }
}

static void
Fq(double q,
    double *F1,
    double *F2,
    double sld,
    double solvent_sld,
    double length_a,
    double b2a_ratio,
    double c2a_ratio,
    double thickness)
{
    const double length_b = length_a * b2a_ratio;
    const double length_c = length_a * c2a_ratio;
    const double a_half = 0.5 * length_a;
    const double b_half = 0.5 * length_b;
    const double c_half = 0.5 * length_c;
    const double vol_total = length_a * length_b * length_c;
    const double vol_core = 8.0 * (a_half-thickness) * (b_half-thickness) * (c_half-thickness);

    //Integration limits to use in Gaussian quadrature
    const double v1a = 0.0;
    const double v1b = M_PI_2;  //theta integration limits
    const double v2a = 0.0;
    const double v2b = M_PI_2;  //phi integration limits

    double outer_sum_F1 = 0.0;
    double outer_sum_F2 = 0.0;
    for(int i=0; i<GAUSS_N; i++) {

        const double theta = 0.5 * ( GAUSS_Z[i]*(v1b-v1a) + v1a + v1b );
        double sin_theta, cos_theta;
        SINCOS(theta, sin_theta, cos_theta);

        const double termC1 = sas_sinx_x(q * c_half * cos(theta));
        const double termC2 = sas_sinx_x(q * (c_half-thickness)*cos(theta));

        double inner_sum_F1 = 0.0;
        double inner_sum_F2 = 0.0;
        for(int j=0; j<GAUSS_N; j++) {

            const double phi = 0.5 * ( GAUSS_Z[j]*(v2b-v2a) + v2a + v2b );
            double sin_phi, cos_phi;
            SINCOS(phi, sin_phi, cos_phi);

            // Amplitude AP from eqn. (13), rewritten to avoid round-off effects when arg=0

            const double termA1 = sas_sinx_x(q * a_half * sin_theta * sin_phi);
            const double termA2 = sas_sinx_x(q * (a_half-thickness) * sin_theta * sin_phi);

            const double termB1 = sas_sinx_x(q * b_half * sin_theta * cos_phi);
            const double termB2 = sas_sinx_x(q * (b_half-thickness) * sin_theta * cos_phi);

            const double AP1 = vol_total * termA1 * termB1 * termC1;
            const double AP2 = vol_core * termA2 * termB2 * termC2;

            inner_sum_F1 += GAUSS_W[j] * (AP1-AP2);
            inner_sum_F2 += GAUSS_W[j] * square(AP1-AP2);
        }
        inner_sum_F1 *= 0.5 * (v2b-v2a);
        inner_sum_F2 *= 0.5 * (v2b-v2a);

        outer_sum_F1 += GAUSS_W[i] * inner_sum_F1 * sin(theta);
        outer_sum_F2 += GAUSS_W[i] * inner_sum_F2 * sin(theta);
    }
    outer_sum_F1 *= 0.5*(v1b-v1a);
    outer_sum_F2 *= 0.5*(v1b-v1a);

    // Normalize as in Eqn. (15) without the volume factor (as cancels with (V*DelRho)^2 normalization)
    // The factor 2 is due to the different theta integration limit (pi/2 instead of pi)
    const double form_avg = outer_sum_F1/M_PI_2;
    const double form_squared_avg = outer_sum_F2/M_PI_2;

    // Multiply by contrast^2. Factor corresponding to volume^2 cancels with previous normalization.
    const double contrast = sld - solvent_sld;

    // Convert from [1e-12 A-1] to [cm-1]
    *F1 = 1.0e-2 * contrast * form_avg;
    *F2 = 1.0e-4 * contrast * contrast * form_squared_avg;
}

static double
Iqabc(double qa, double qb, double qc,
    double sld,
    double solvent_sld,
    double length_a,
    double b2a_ratio,
    double c2a_ratio,
    double thickness)
{
    const double length_b = length_a * b2a_ratio;
    const double length_c = length_a * c2a_ratio;
    const double a_half = 0.5 * length_a;
    const double b_half = 0.5 * length_b;
    const double c_half = 0.5 * length_c;
    const double vol_total = length_a * length_b * length_c;
    const double vol_core = 8.0 * (a_half-thickness) * (b_half-thickness) * (c_half-thickness);

    // Amplitude AP from eqn. (13)

    const double termA1 = sas_sinx_x(qa * a_half);
    const double termA2 = sas_sinx_x(qa * (a_half-thickness));

    const double termB1 = sas_sinx_x(qb * b_half);
    const double termB2 = sas_sinx_x(qb * (b_half-thickness));

    const double termC1 = sas_sinx_x(qc * c_half);
    const double termC2 = sas_sinx_x(qc * (c_half-thickness));

    const double AP1 = vol_total * termA1 * termB1 * termC1;
    const double AP2 = vol_core * termA2 * termB2 * termC2;

    // Multiply by contrast^2. Factor corresponding to volume^2 cancels with previous normalization.
    const double delrho = sld - solvent_sld;

    // Convert from [1e-12 A-1] to [cm-1]
    return 1.0e-4 * square(delrho * (AP1-AP2));
}