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Last change
on this file since 446c8d9 was
101065a,
checked in by Mathieu Doucet <doucetm@…>, 13 years ago
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keep only header files in c_extensions and rename it 'include'
|
-
Property mode set to
100644
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File size:
1.4 KB
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Rev | Line | |
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[25579e8] | 1 | #if !defined(SquareWell_h) |
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| 2 | #define SquareWell_h |
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[0ba3b08] | 3 | #include "parameters.hh" |
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[25579e8] | 4 | |
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| 5 | /**Structure definition for SquareWell parameters |
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[0ba3b08] | 6 | */ |
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[25579e8] | 7 | // [PYTHONCLASS] = SquareWellStructure |
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[5eb9154] | 8 | // [DISP_PARAMS] = effect_radius |
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[1ed3834] | 9 | // [DESCRIPTION] = <text> Structure Factor for interacting particles: . |
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[25579e8] | 10 | // |
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| 11 | // The interaction potential is |
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| 12 | // |
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| 13 | // U(r)= inf , r < 2R |
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| 14 | // = -d , 2R <= r <=2Rw |
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| 15 | // = 0 , r >= 2Rw |
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| 16 | // |
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[5eb9154] | 17 | // R: effective radius (A)of the particle |
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[1ed3834] | 18 | // v: volume fraction |
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[25579e8] | 19 | // d: well depth |
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[1ed3834] | 20 | // w: well width; multiples of the |
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| 21 | // particle diameter |
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[25579e8] | 22 | // |
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[1ed3834] | 23 | // Ref: Sharma, R. V.; Sharma, |
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| 24 | // K. C., Physica, 1977, 89A, 213. |
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[25579e8] | 25 | // </text> |
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[5eb9154] | 26 | // [FIXED]= effect_radius.width |
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[25a608f5] | 27 | //[ORIENTATION_PARAMS]= <text> </text> |
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[25579e8] | 28 | |
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[0ba3b08] | 29 | class SquareWellStructure{ |
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| 30 | public: |
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| 31 | // Model parameters |
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| 32 | /// effective radius of particle [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= 0.040 |
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| 38 | Parameter volfraction; |
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| 39 | |
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| 40 | /// Well depth [kT] |
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| 41 | // [DEFAULT]=welldepth= 1.50 [kT] |
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| 42 | Parameter welldepth; |
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| 43 | |
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| 44 | /// Well width |
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| 45 | // [DEFAULT]=wellwidth= 1.20 |
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| 46 | Parameter wellwidth; |
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| 47 | |
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| 48 | // Constructor |
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| 49 | SquareWellStructure(); |
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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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| 55 | double evaluate_rphi(double q, double phi); |
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| 56 | }; |
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[25579e8] | 57 | |
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| 58 | #endif |
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