1 | r""" |
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2 | Calculates the scattering from a fractal structure with a primary building |
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3 | block of core-shell spheres, as opposed to just homogeneous spheres in |
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4 | the fractal model. |
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5 | This model could find use for aggregates of coated particles, or aggregates |
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6 | of vesicles. |
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7 | |
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8 | Definition |
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9 | ---------- |
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10 | |
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11 | .. math:: |
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12 | |
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13 | I(q) = \text{background} + P(q)S(q) |
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14 | |
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15 | The form factor $P(q)$ is that from core_shell model with $bkg$ = 0 |
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16 | |
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17 | |
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18 | .. math:: |
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19 | |
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20 | P(q)=\frac{scale}{V_s}\left[3V_c(\rho_c-\rho_s) |
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21 | \frac{\sin(qr_c)-qr_c\cos(qr_c)}{(qr_c)^3}+ |
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22 | 3V_s(\rho_s-\rho_{solv}) |
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23 | \frac{\sin(qr_s)-qr_s\cos(qr_s)}{(qr_s)^3}\right]^2 |
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24 | |
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25 | |
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26 | while the fractal structure factor $S(q)$ is |
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27 | |
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28 | .. math:: |
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29 | |
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30 | S(q) = \frac{D_f\Gamma(D_f-1)\sin((D_f-1)\tan^{-1}(q\xi))} |
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31 | {(qr_c)^{D_f}\left(1+\frac{1}{q^2\xi ^2} \right)^{\frac{D_f-1}{2}}} |
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32 | |
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33 | where $D_f$ = fractal_dim, |xi| = cor_length, $r_c$ = (core) radius, and |
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34 | $scale$ = volume fraction. |
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35 | |
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36 | The fractal structure is as documented in the fractal model. |
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37 | Polydispersity of radius and thickness is provided for. |
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38 | |
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39 | For 2D data: The 2D scattering intensity is calculated in the same way as 1D, |
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40 | where the $q$ vector is defined as |
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41 | |
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42 | .. math:: |
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43 | |
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44 | q = \sqrt{q_x^2 + q_y^2} |
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45 | |
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46 | References |
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47 | ---------- |
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48 | |
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49 | See the core_shell and fractal model descriptions |
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50 | |
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51 | """ |
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52 | |
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53 | from numpy import pi, inf |
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54 | |
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55 | name = "fractal_core_shell" |
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56 | title = "" |
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57 | description = """ |
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58 | |
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59 | """ |
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60 | category = "shape-independent" |
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61 | |
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62 | # pylint: disable=bad-whitespace, line-too-long |
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63 | # ["name", "units", default, [lower, upper], "type","description"], |
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64 | parameters = [ |
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65 | ["radius", "Ang", 60.0, [0, inf], "volume", "Sphere core radius"], |
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66 | ["thickness", "Ang", 10.0, [0, inf], "volume", "Sphere shell thickness"], |
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67 | ["sld_core", "1e-6/Ang^2", 1.0, [-inf, inf], "sld", "Sphere core scattering length density"], |
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68 | ["sld_shell", "1e-6/Ang^2", 2.0, [-inf, inf], "sld", "Sphere shell scattering length density"], |
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69 | ["sld_solvent", "1e-6/Ang^2", 3.0, [-inf, inf], "sld", "Solvent scattering length density"], |
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70 | ["volfraction", "", 1.0, [0, inf], "", "Volume fraction of building block spheres"], |
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71 | ["fractal_dim", "", 2.0, [-inf, inf], "", "Fractal dimension"], |
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72 | ["cor_length", "Ang", 100.0, [0, inf], "", "Correlation length of fractal-like aggregates"]] |
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73 | # pylint: enable=bad-whitespace, line-too-long |
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74 | |
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75 | source = ["lib/sph_j1c.c", "lib/sas_gamma.c", "lib/core_shell.c", "fractal_core_shell.c"] |
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76 | |
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77 | demo = dict(scale=0.05, |
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78 | background=0, |
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79 | radius=20, |
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80 | thickness=5, |
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81 | sld_core=3.5, |
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82 | sld_shell=1.0, |
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83 | sld_solvent=6.35, |
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84 | volfraction=0.05, |
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85 | fractal_dim=2.0, |
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86 | cor_length=100.0) |
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87 | |
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88 | def ER(radius, thickness): |
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89 | """ |
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90 | Equivalent radius |
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91 | @param radius: core radius |
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92 | @param thickness: shell thickness |
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93 | """ |
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94 | return radius + thickness |
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95 | |
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96 | def VR(radius, thickness): |
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97 | """ |
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98 | Volume ratio |
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99 | @param radius: core radius |
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100 | @param thickness: shell thickness |
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101 | """ |
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102 | whole = 4.0 * pi / 3.0 * pow((radius + thickness), 3) |
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103 | core = 4.0 * pi / 3.0 * radius * radius * radius |
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104 | return whole, whole-core |
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105 | |
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106 | tests = [[{'radius': 20.0, 'thickness': 10.0}, 'ER', 30.0], |
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107 | [{'radius': 20.0, 'thickness': 10.0}, 'VR', 0.703703704], |
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108 | |
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109 | # The SasView test result was 0.00169, with a background of 0.001 |
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110 | [{'radius': 60.0, |
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111 | 'thickness': 10.0, |
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112 | 'sld_core': 1.0, |
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113 | 'sld_shell': 2.0, |
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114 | 'sld_solvent': 3.0, |
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115 | 'background': 0.0 |
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116 | }, 0.4, 0.00070126]] |
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