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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:
1.8 KB
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Rev | Line | |
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[503a972] | 1 | #if !defined(HayterMSA_h) |
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| 2 | #define HayterMSA_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 screened Coulomb interaction |
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| 7 | */ |
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| 8 | //[PYTHONCLASS] = HayterMSAStructure |
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| 9 | //[DISP_PARAMS] = effect_radius |
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| 10 | //[DESCRIPTION] =<text>To calculate the structure factor (the Fourier transform of the |
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| 11 | // pair correlation function g(r)) for a system of |
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| 12 | // charged, spheroidal objects in a dielectric |
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| 13 | // medium. |
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| 14 | // When combined with an appropriate form |
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| 15 | // factor, this allows for inclusion of |
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| 16 | // the interparticle interference effects |
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| 17 | // due to screened coulomb repulsion between |
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| 18 | // charged particles. |
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| 19 | // (Note: charge > 0 required.) |
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| 20 | // |
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| 21 | // Ref: JP Hansen and JB Hayter, Molecular |
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| 22 | // Physics 46, 651-656 (1982). |
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| 23 | // |
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| 24 | // </text> |
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| 25 | //[FIXED]= effect_radius.width |
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| 26 | |
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| 27 | class HayterMSAStructure{ |
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| 28 | public: |
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| 29 | // Model parameters |
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| 30 | /// effetitve radius of particle [A] |
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| 31 | // [DEFAULT]=effect_radius=20.75 [A] |
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| 32 | Parameter effect_radius; |
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| 33 | |
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| 34 | /// charge |
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| 35 | // [DEFAULT]=charge= 19 |
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| 36 | Parameter charge; |
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| 37 | |
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| 38 | /// Volume fraction |
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| 39 | // [DEFAULT]=volfraction= 0.0192 |
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| 40 | Parameter volfraction; |
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| 41 | |
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| 42 | /// Temperature [K] |
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| 43 | // [DEFAULT]=temperature= 318.16 [K] |
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| 44 | Parameter temperature; |
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| 45 | |
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| 46 | /// Monovalent salt concentration [M] |
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| 47 | // [DEFAULT]=saltconc= 0 [M] |
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| 48 | Parameter saltconc; |
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| 49 | |
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| 50 | /// Dielectric constant of solvent |
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| 51 | // [DEFAULT]=dielectconst= 71.08 |
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| 52 | Parameter dielectconst; |
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| 53 | |
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| 54 | // Constructor |
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| 55 | HayterMSAStructure(); |
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| 56 | |
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| 57 | // Operators to get I(Q) |
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| 58 | double operator()(double q); |
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| 59 | double operator()(double qx, double qy); |
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| 60 | double calculate_ER(); |
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[6319646] | 61 | double calculate_VR(); |
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[503a972] | 62 | double evaluate_rphi(double q, double phi); |
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| 63 | }; |
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| 64 | |
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| 65 | #endif |
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