[25579e8] | 1 | #if !defined(HayterMSA_h) |
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| 2 | #define HayterMSA_h |
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| 3 | |
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| 4 | /** |
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| 5 | * Structure definition for screened Coulomb interaction |
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| 6 | */ |
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| 7 | //[PYTHONCLASS] = HayterMSAStructure |
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[5eb9154] | 8 | //[DISP_PARAMS] = effect_radius |
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[1ed3834] | 9 | //[DESCRIPTION] =<text>To calculate the structure factor (the Fourier transform of the |
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| 10 | // pair correlation function g(r)) for a system of |
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| 11 | // charged, spheroidal objects in a dielectric |
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| 12 | // medium. |
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| 13 | // When combined with an appropriate form |
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| 14 | // factor, this allows for inclusion of |
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| 15 | // the interparticle interference effects |
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| 16 | // due to screened coulomb repulsion between |
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| 17 | // charged particles. |
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| 18 | // (Note: charge > 0 required.) |
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[25579e8] | 19 | // |
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[70faf5d] | 20 | // Ref: JP Hansen and JB Hayter, Molecular |
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[25579e8] | 21 | // Physics 46, 651-656 (1982). |
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| 22 | // |
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| 23 | // </text> |
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[5eb9154] | 24 | //[FIXED]= effect_radius.width |
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[70faf5d] | 25 | |
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[25579e8] | 26 | typedef struct { |
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[5eb9154] | 27 | /// effetitve radius of particle [A] |
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| 28 | // [DEFAULT]=effect_radius=20.75 [A] |
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| 29 | double effect_radius; |
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[25579e8] | 30 | |
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| 31 | /// charge |
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| 32 | // [DEFAULT]=charge= 19 |
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| 33 | double charge; |
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| 34 | |
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| 35 | /// Volume fraction |
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| 36 | // [DEFAULT]=volfraction= 0.0192 |
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| 37 | double volfraction; |
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| 38 | |
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| 39 | /// Temperature [K] |
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[70faf5d] | 40 | // [DEFAULT]=temperature= 318.16 [K] |
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[25579e8] | 41 | double temperature; |
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| 42 | |
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[70faf5d] | 43 | /// Monovalent salt concentration [M] |
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| 44 | // [DEFAULT]=saltconc= 0 [M] |
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[25579e8] | 45 | double saltconc; |
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| 46 | |
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[70faf5d] | 47 | /// Dielectric constant of solvent |
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| 48 | // [DEFAULT]=dielectconst= 71.08 |
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[25579e8] | 49 | double dielectconst; |
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| 50 | } HayterMSAParameters; |
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| 51 | |
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| 52 | /// 1D scattering function |
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[e369627] | 53 | //double HayterMSA_analytical_1D(HayterMSAParameters *pars, double q); |
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[25579e8] | 54 | |
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| 55 | /// 2D scattering function |
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[e369627] | 56 | //double HayterMSA_analytical_2D(HayterMSAParameters *pars, double q, double phi); |
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| 57 | //double HayterMSA_analytical_2DXY(HayterMSAParameters *pars, double qx, double qy); |
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[25579e8] | 58 | |
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| 59 | #endif |
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