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Last change
on this file since 54b9ad2 was
79492222,
checked in by krzywon, 10 years ago
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Changed the file and folder names to remove all SANS references.
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-
Property mode set to
100644
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File size:
1.6 KB
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Rev | Line | |
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[503a972] | 1 | #if !defined(StickyHS_h) |
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| 2 | #define StickyHS_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 StickyHS_struct (struncture factor) parameters |
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| 7 | */ |
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| 8 | //[PYTHONCLASS] = StickyHSStructure |
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| 9 | //[DISP_PARAMS] = effect_radius |
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| 10 | //[DESCRIPTION] =<text> Structure Factor for interacting particles: . |
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| 11 | // |
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| 12 | // The interaction potential is |
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| 13 | // |
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| 14 | // U(r)= inf , r < 2R |
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| 15 | // = -Uo , 2R < r < 2R + w |
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| 16 | // = 0 , r >= 2R +w |
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| 17 | // |
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| 18 | // R: effective radius of the hardsphere |
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| 19 | // stickiness = [exp(Uo/kT)]/(12*perturb) |
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| 20 | // perturb = w/(w+ 2R) , 0.01 =< w <= 0.1 |
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| 21 | // w: The width of the square well ,w > 0 |
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| 22 | // v: The volume fraction , v > 0 |
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| 23 | // |
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| 24 | // Ref: Menon, S. V. G.,et.al., J. Chem. |
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| 25 | // Phys., 1991, 95(12), 9186-9190. |
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| 26 | // </text> |
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| 27 | //[FIXED]= effect_radius.width |
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| 28 | |
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| 29 | class StickyHSStructure{ |
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| 30 | public: |
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| 31 | // Model parameters |
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| 32 | /// effect radius of hardsphere [A] |
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| 33 | // [DEFAULT]=effect_radius=50.0 [A] |
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| 34 | Parameter effect_radius; |
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| 35 | |
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| 36 | /// Volume fraction |
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| 37 | // [DEFAULT]=volfraction= 0.1 |
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| 38 | Parameter volfraction; |
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| 39 | |
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| 40 | /// Perturbation Parameter ( between 0.01 - 0.1) |
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| 41 | // [DEFAULT]=perturb=0.05 |
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| 42 | Parameter perturb; |
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| 43 | |
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| 44 | /// Stickiness |
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| 45 | // [DEFAULT]=stickiness= 0.2 |
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| 46 | Parameter stickiness; |
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| 47 | |
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| 48 | // Constructor |
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| 49 | StickyHSStructure(); |
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| 50 | |
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| 51 | // Operators to get I(Q) |
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| 52 | double operator()(double q); |
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| 53 | double operator()(double qx, double qy); |
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| 54 | double calculate_ER(); |
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[6319646] | 55 | double calculate_VR(); |
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[503a972] | 56 | double evaluate_rphi(double q, double phi); |
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| 57 | }; |
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| 58 | |
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| 59 | #endif |
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