source: sasmodels/sasmodels/models/hollow_rectangular_prism_thin_walls.py @ d277229

# rectangular_prism model
# Note: model title and parameter table are inserted automatically
r"""

This model provides the form factor, $P(q)$, for a hollow rectangular
prism with infinitely thin walls. It computes only the 1D scattering, not the 2D.


Definition
----------

The 1D scattering intensity for this model is calculated according to the
equations given by Nayuk and Huber (Nayuk, 2012).

Assuming a hollow parallelepiped with infinitely thin walls, edge lengths
$A \le B \le C$ and presenting an orientation with respect to the
scattering vector given by $\theta$ and $\phi$, where $\theta$ is the angle
between the $z$ axis and the longest axis of the parallelepiped $C$, and
$\phi$ is the angle between the scattering vector (lying in the $xy$ plane)
and the $y$ axis, the form factor is given by

.. math::

    P(q) = \frac{1}{V^2} \frac{2}{\pi} \int_0^{\frac{\pi}{2}}
           \int_0^{\frac{\pi}{2}} [A_L(q)+A_T(q)]^2 \sin\theta\,d\theta\,d\phi

where

.. math::

    V &= 2AB + 2AC + 2BC \\
    A_L(q) &=  8 \times \frac{
            \sin \left( \tfrac{1}{2} q A \sin\phi \sin\theta \right)
            \sin \left( \tfrac{1}{2} q B \cos\phi \sin\theta \right)
            \cos \left( \tfrac{1}{2} q C \cos\theta \right)
        }{q^2 \, \sin^2\theta \, \sin\phi \cos\phi} \\
    A_T(q) &=  A_F(q) \times
      \frac{2\,\sin \left( \tfrac{1}{2} q C \cos\theta \right)}{q\,\cos\theta}

and

.. math::

  A_F(q) =  4 \frac{ \cos \left( \tfrac{1}{2} q A \sin\phi \sin\theta \right)
                       \sin \left( \tfrac{1}{2} q B \cos\phi \sin\theta \right) }
                     {q \, \cos\phi \, \sin\theta} +
              4 \frac{ \sin \left( \tfrac{1}{2} q A \sin\phi \sin\theta \right)
                       \cos \left( \tfrac{1}{2} q B \cos\phi \sin\theta \right) }
                     {q \, \sin\phi \, \sin\theta}

The 1D scattering intensity is then calculated as

.. math::

  I(q) = \text{scale} \times V \times (\rho_\text{p} - \rho_\text{solvent})^2 \times P(q)

where $V$ is the volume of the rectangular prism, $\rho_\text{p}$
is the scattering length of the parallelepiped, $\rho_\text{solvent}$
is the scattering length of the solvent, and (if the data are in absolute
units) *scale* represents the volume fraction (which is unitless).

**The 2D scattering intensity is not computed by this model.**


Validation
----------

Validation of the code was conducted  by qualitatively comparing the output
of the 1D model to the curves shown in (Nayuk, 2012).


References
----------

R Nayuk and K Huber, *Z. Phys. Chem.*, 226 (2012) 837-854
"""

import numpy as np
from numpy import pi, inf, sqrt

name = "hollow_rectangular_prism_thin_walls"
title = "Hollow rectangular parallelepiped with thin walls."
description = """
    I(q)= scale*V*(sld - sld_solvent)^2*P(q)+background
        with P(q) being the form factor corresponding to a hollow rectangular
        parallelepiped with infinitely thin walls.
"""
category = "shape:parallelepiped"

#             ["name", "units", default, [lower, upper], "type","description"],
parameters = [["sld", "1e-6/Ang^2", 6.3, [-inf, inf], "sld",
               "Parallelepiped scattering length density"],
              ["sld_solvent", "1e-6/Ang^2", 1, [-inf, inf], "sld",
               "Solvent scattering length density"],
              ["length_a", "Ang", 35, [0, inf], "volume",
               "Shorter side of the parallelepiped"],
              ["b2a_ratio", "Ang", 1, [0, inf], "volume",
               "Ratio sides b/a"],
              ["c2a_ratio", "Ang", 1, [0, inf], "volume",
               "Ratio sides c/a"],
             ]

source = ["lib/gauss76.c", "hollow_rectangular_prism_thin_walls.c"]
have_Fq = True
effective_radius_type = ["equivalent sphere","half length_a", "half length_b", "half length_c",
                         "equivalent outer circular cross-section","half ab diagonal","half diagonal"]

#def ER(length_a, b2a_ratio, c2a_ratio):
#    """
#        Return equivalent radius (ER)
#    """
#    b_side = length_a * b2a_ratio
#    c_side = length_a * c2a_ratio
#
#    # surface average radius (rough approximation)
#    surf_rad = sqrt(length_a * b_side / pi)
#
#    ddd = 0.75 * surf_rad * (2 * surf_rad * c_side + (c_side + surf_rad) * (c_side + pi * surf_rad))
#    return 0.5 * (ddd) ** (1. / 3.)

def VR(length_a, b2a_ratio, c2a_ratio):
    """
        Return shell volume and total volume
    """
    b_side = length_a * b2a_ratio
    c_side = length_a * c2a_ratio
    vol_total = length_a * b_side * c_side
    vol_shell = 2.0 * (length_a*b_side + length_a*c_side + b_side*c_side)
    return vol_shell, vol_total


def random():
    a, b, c = 10**np.random.uniform(1, 4.7, size=3)
    pars = dict(
        length_a=a,
        b2a_ratio=b/a,
        c2a_ratio=c/a,
    )
    return pars


# parameters for demo
demo = dict(scale=1, background=0,
            sld=6.3, sld_solvent=1.0,
            length_a=35, b2a_ratio=1, c2a_ratio=1,
            length_a_pd=0.1, length_a_pd_n=10,
            b2a_ratio_pd=0.1, b2a_ratio_pd_n=1,
            c2a_ratio_pd=0.1, c2a_ratio_pd_n=1)

tests = [[{}, 0.2, 0.837719188592],
         [{}, [0.2], [0.837719188592]],
        ]