core_shell_microgelscostrafo411magnetic_modelrelease_v0.94release_v0.95ticket-1257-vesicle-productticket_1156ticket_1265_superballticket_822_more_unit_tests
Last change
on this file since 785cbec was
c915373,
checked in by Paul Kienzle <pkienzle@…>, 8 years ago
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polymer micelle: improve accuracy of kernel for low q
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-
Property mode set to
100644
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File size:
2.7 KB
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1 | double Iq(double q, |
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2 | double ndensity, |
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3 | double v_core, |
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4 | double v_corona, |
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5 | double solvent_sld, |
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6 | double core_sld, |
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7 | double corona_sld, |
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8 | double radius_core, |
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9 | double radius_gyr, |
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10 | double d_penetration, |
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11 | double n_aggreg); |
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12 | |
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13 | static double micelle_spherical_kernel(double q, |
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14 | double ndensity, |
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15 | double v_core, |
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16 | double v_corona, |
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17 | double solvent_sld, |
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18 | double core_sld, |
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19 | double corona_sld, |
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20 | double radius_core, |
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21 | double radius_gyr, |
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22 | double d_penetration, |
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23 | double n_aggreg) |
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24 | { |
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25 | const double rho_solv = solvent_sld; // sld of solvent [1/A^2] |
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26 | const double rho_core = core_sld; // sld of core [1/A^2] |
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27 | const double rho_corona = corona_sld; // sld of corona [1/A^2] |
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28 | |
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29 | const double beta_core = v_core * (rho_core - rho_solv); |
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30 | const double beta_corona = v_corona * (rho_corona - rho_solv); |
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31 | |
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32 | // Self-correlation term of the core |
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33 | const double bes_core = sph_j1c(q*radius_core); |
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34 | const double term1 = n_aggreg*n_aggreg*beta_core*beta_core*bes_core*bes_core; |
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35 | |
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36 | // Self-correlation term of the chains |
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37 | const double qrg2 = q*radius_gyr*q*radius_gyr; |
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38 | const double debye_chain = (qrg2 == 0.0) ? 1.0 : 2.0*(expm1(-qrg2)+qrg2)/(qrg2*qrg2); |
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39 | const double term2 = n_aggreg * beta_corona * beta_corona * debye_chain; |
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40 | |
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41 | // Interference cross-term between core and chains |
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42 | const double chain_ampl = (qrg2 == 0.0) ? 1.0 : -expm1(-qrg2)/qrg2; |
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43 | const double bes_corona = sinc(q*(radius_core + d_penetration * radius_gyr)); |
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44 | const double term3 = 2 * n_aggreg * n_aggreg * beta_core * beta_corona * |
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45 | bes_core * chain_ampl * bes_corona; |
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46 | |
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47 | // Interference cross-term between chains |
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48 | const double term4 = n_aggreg * (n_aggreg - 1.0) * beta_corona * beta_corona * |
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49 | chain_ampl * chain_ampl * bes_corona * bes_corona; |
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50 | |
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51 | // I(q)_micelle : Sum of 4 terms computed above |
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52 | double i_micelle = term1 + term2 + term3 + term4; |
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53 | |
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54 | // rescale from [A^2] to [cm^2] |
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55 | i_micelle *= 1.0e-13; |
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56 | |
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57 | // "normalize" by number density --> intensity in [cm-1] |
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58 | i_micelle *= ndensity; |
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59 | |
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60 | return(i_micelle); |
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61 | |
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62 | } |
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63 | |
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64 | double Iq(double q, |
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65 | double ndensity, |
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66 | double v_core, |
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67 | double v_corona, |
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68 | double solvent_sld, |
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69 | double core_sld, |
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70 | double corona_sld, |
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71 | double radius_core, |
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72 | double radius_gyr, |
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73 | double d_penetration, |
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74 | double n_aggreg) |
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75 | { |
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76 | return micelle_spherical_kernel(q, |
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77 | ndensity, |
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78 | v_core, |
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79 | v_corona, |
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80 | solvent_sld, |
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81 | core_sld, |
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82 | corona_sld, |
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83 | radius_core, |
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84 | radius_gyr, |
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85 | d_penetration, |
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86 | n_aggreg); |
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87 | } |
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