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  • sasmodels/models/core_shell_parallelepiped.py

    r9b79f29 rcb0dc22  
    66The thickness and the scattering length density of the shell or  
    77"rim" can be different on each (pair) of faces. However at this time 
    8 the 1D calculation does **NOT** actually calculate a c face rim despite the presence of 
    9 the parameter. Some other aspects of the 1D calculation may be wrong. 
     8the model does **NOT** actually calculate a c face rim despite the presence of 
     9the parameter. 
    1010 
    1111.. note:: 
    12    This model was originally ported from NIST IGOR macros. However, it is not 
    13    yet fully understood by the SasView developers and is currently under review. 
     12   This model was originally ported from NIST IGOR macros. However,t is not 
     13   yet fully understood by the SasView developers and is currently review. 
    1414 
    1515The form factor is normalized by the particle volume $V$ such that 
    … …  
    4848amplitudes of the core and shell, in the same manner as a core-shell model. 
    4949 
    50 .. math:: 
    51  
    52     F_{a}(Q,\alpha,\beta)= 
    53     \left[\frac{\sin(\tfrac{1}{2}Q(L_A+2t_A)\sin\alpha \sin\beta)}{\tfrac{1}{2}Q(L_A+2t_A)\sin\alpha\sin\beta} 
    54     - \frac{\sin(\tfrac{1}{2}QL_A\sin\alpha \sin\beta)}{\tfrac{1}{2}QL_A\sin\alpha \sin\beta} \right] 
    55     \left[\frac{\sin(\tfrac{1}{2}QL_B\sin\alpha \sin\beta)}{\tfrac{1}{2}QL_B\sin\alpha \sin\beta} \right] 
    56     \left[\frac{\sin(\tfrac{1}{2}QL_C\sin\alpha \sin\beta)}{\tfrac{1}{2}QL_C\sin\alpha \sin\beta} \right] 
    5750 
    5851.. note:: 
    5952 
    60     Why does t_B not appear in the above equation? 
    6153    For the calculation of the form factor to be valid, the sides of the solid 
    62     MUST (perhaps not any more?) be chosen such that** $A < B < C$. 
     54    MUST be chosen such that** $A < B < C$. 
    6355    If this inequality is not satisfied, the model will not report an error, 
    6456    but the calculation will not be correct and thus the result wrong. 
    6557 
    6658FITTING NOTES 
    67 If the scale is set equal to the particle volume fraction, $\phi$, the returned 
     59If the scale is set equal to the particle volume fraction, |phi|, the returned 
    6860value is the scattered intensity per unit volume, $I(q) = \phi P(q)$. 
    6961However, **no interparticle interference effects are included in this 
    … …  
    8173NB: The 2nd virial coefficient of the core_shell_parallelepiped is calculated 
    8274based on the the averaged effective radius $(=\sqrt{(A+2t_A)(B+2t_B)/\pi})$ 
    83 and length $(C+2t_C)$ values, after appropriately 
    84 sorting the three dimensions to give an oblate or prolate particle, to give an  
    85 effective radius, for $S(Q)$ when $P(Q) * S(Q)$ is applied. 
     75and length $(C+2t_C)$ values, and used as the effective radius 
     76for $S(Q)$ when $P(Q) * S(Q)$ is applied. 
    8677 
    8778To provide easy access to the orientation of the parallelepiped, we define the 
    … …  
    9283*x*-axis of the detector. 
    9384 
    94 .. figure:: img/parallelepiped_angle_definition.png 
     85.. figure:: img/parallelepiped_angle_definition.jpg 
    9586 
    9687    Definition of the angles for oriented core-shell parallelepipeds. 
    9788 
    98 .. figure:: img/parallelepiped_angle_projection.png 
     89.. figure:: img/parallelepiped_angle_projection.jpg 
    9990 
    10091    Examples of the angles for oriented core-shell parallelepipeds against the 
    … …  
    121112 
    122113import numpy as np 
    123 from numpy import pi, inf, sqrt, cos, sin 
     114from numpy import pi, inf, sqrt 
    124115 
    125116name = "core_shell_parallelepiped" 
    … …  
    153144              ["thick_rim_c", "Ang", 10, [0, inf], "volume", 
    154145               "Thickness of C rim"], 
    155               ["theta", "degrees", 0, [-360, 360], "orientation", 
    156                "c axis to beam angle"], 
    157               ["phi", "degrees", 0, [-360, 360], "orientation", 
    158                "rotation about beam"], 
    159               ["psi", "degrees", 0, [-360, 360], "orientation", 
    160                "rotation about c axis"], 
     146              ["theta", "degrees", 0, [-inf, inf], "orientation", 
     147               "In plane angle"], 
     148              ["phi", "degrees", 0, [-inf, inf], "orientation", 
     149               "Out of plane angle"], 
     150              ["psi", "degrees", 0, [-inf, inf], "orientation", 
     151               "Rotation angle around its own c axis against q plane"], 
    161152             ] 
    162153 
    … …  
    195186            psi_pd=10, psi_pd_n=1) 
    196187 
    197 # rkh 7/4/17 add random unit test for 2d, note make all params different, 2d values not tested against other codes or models 
    198 qx, qy = 0.2 * cos(pi/6.), 0.2 * sin(pi/6.) 
     188qx, qy = 0.2 * np.cos(2.5), 0.2 * np.sin(2.5) 
    199189tests = [[{}, 0.2, 0.533149288477], 
    200190         [{}, [0.2], [0.533149288477]], 
    201          [{'theta':10.0, 'phi':20.0}, (qx, qy), 0.0853299803222], 
    202          [{'theta':10.0, 'phi':20.0}, [(qx, qy)], [0.0853299803222]], 
     191         [{'theta':10.0, 'phi':10.0}, (qx, qy), 0.032102135569], 
     192         [{'theta':10.0, 'phi':10.0}, [(qx, qy)], [0.032102135569]], 
    203193        ] 
    204194del qx, qy  # not necessary to delete, but cleaner 
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