[503a972] | 1 | #if !defined(o_h) |
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| 2 | #define pearl_necklace_h |
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| 3 | #include "parameters.hh" |
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| 4 | |
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| 5 | /** |
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| 6 | * Structure definition for sphere parameters |
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| 7 | */ |
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| 8 | //[PYTHONCLASS] = PearlNecklaceModel |
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| 9 | //[DISP_PARAMS] = radius, edge_separation |
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| 10 | //[DESCRIPTION] =<text>Calculate form factor for Pearl Necklace Model |
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| 11 | // [Macromol. Symp. 2004, 211, 25-42] |
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| 12 | // Parameters: |
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| 13 | // background:background |
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| 14 | // scale: scale factor |
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| 15 | // sld_pearl: the SLD of the pearl spheres |
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| 16 | // sld_string: the SLD of the strings |
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| 17 | // sld_solv: the SLD of the solvent |
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| 18 | // num_pearls: number of the pearls |
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| 19 | // radius: the radius of a pearl |
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| 20 | // edge_separation: the length of string segment; surface to surface |
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| 21 | // thick_string: thickness (ie, diameter) of the string |
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| 22 | // </text> |
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| 23 | //[FIXED]= <text>radius.width; edge_separation.width</text> |
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| 24 | //[NON_FITTABLE_PARAMS]= <text></text> |
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| 25 | //[ORIENTATION_PARAMS]= <text> </text> |
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| 26 | |
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| 27 | typedef struct { |
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| 28 | /// Scale factor |
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| 29 | // [DEFAULT]=scale= 1.0 |
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| 30 | double scale; |
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| 31 | /// radius [A] |
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| 32 | // [DEFAULT]=radius=80.0 [A] |
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| 33 | double radius; |
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| 34 | /// edge_separation |
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| 35 | // [DEFAULT]=edge_separation= 350 [A] |
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| 36 | double edge_separation; |
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| 37 | /// thick_string [A] |
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| 38 | // [DEFAULT]=thick_string= 2.5 [A] |
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| 39 | double thick_string; |
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| 40 | /// num_pearls |
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| 41 | // [DEFAULT]=num_pearls= 3 |
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| 42 | double num_pearls; |
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| 43 | /// sld_pearl |
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| 44 | // [DEFAULT]=sld_pearl= 1.0e-06 [1/A^(2)] |
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| 45 | double sld_pearl; |
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| 46 | /// sld_string |
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| 47 | // [DEFAULT]=sld_string= 1.0e-06 [1/A^(2)] |
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| 48 | double sld_string; |
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| 49 | /// sld_solv |
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| 50 | // [DEFAULT]=sld_solv= 6.3e-06 [1/A^(2)] |
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| 51 | double sld_solv; |
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| 52 | /// Background |
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| 53 | // [DEFAULT]=background=0 |
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| 54 | double background; |
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| 55 | |
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| 56 | }PeralNecklaceParameters; |
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| 57 | |
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| 58 | |
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| 59 | |
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| 60 | class PearlNecklaceModel{ |
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| 61 | public: |
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| 62 | // Model parameters |
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| 63 | /// Scale factor |
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| 64 | // [DEFAULT]=scale= 1.0 |
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| 65 | Parameter scale; |
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| 66 | /// radius [A] |
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| 67 | // [DEFAULT]=radius=80.0 [A] |
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| 68 | Parameter radius; |
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| 69 | /// edge_separation |
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| 70 | // [DEFAULT]=edge_separation= 350 [A] |
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| 71 | Parameter edge_separation; |
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| 72 | /// thick_string [A] |
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| 73 | // [DEFAULT]=thick_string= 2.5 [A] |
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| 74 | Parameter thick_string; |
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| 75 | /// num_pearls |
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| 76 | // [DEFAULT]=num_pearls= 3 |
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| 77 | Parameter num_pearls; |
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| 78 | /// sld_pearl |
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| 79 | // [DEFAULT]=sld_pearl= 1.0e-06 [1/A^(2)] |
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| 80 | Parameter sld_pearl; |
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| 81 | /// sld_string |
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| 82 | // [DEFAULT]=sld_string= 1.0e-06 [1/A^(2)] |
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| 83 | Parameter sld_string; |
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| 84 | /// sld_solv |
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| 85 | // [DEFAULT]=sld_solv= 6.3e-06 [1/A^(2)] |
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| 86 | Parameter sld_solv; |
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| 87 | /// Background |
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| 88 | // [DEFAULT]=background=0 |
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| 89 | Parameter background; |
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| 90 | |
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| 91 | // Constructor |
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| 92 | PearlNecklaceModel(); |
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| 93 | |
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| 94 | // Operators to get I(Q) |
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| 95 | double operator()(double q); |
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| 96 | double operator()(double qx, double qy); |
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| 97 | double calculate_ER(); |
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[6319646] | 98 | double calculate_VR(); |
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[503a972] | 99 | double evaluate_rphi(double q, double phi); |
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| 100 | }; |
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| 101 | |
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| 102 | #endif |
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