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Last change
on this file since 1de85f4 was
6319646,
checked in by Jae Cho <jhjcho@…>, 13 years ago
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new includes for scale fix for P*S
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-
Property mode set to
100644
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File size:
1.6 KB
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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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55 | double calculate_VR(); |
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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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