[d277229] | 1 | double form_volume(double radius_lg, double radius_sm, double penetration); |
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[bad8b12] | 2 | |
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[71b751d] | 3 | double Iq(double q, |
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[bad8b12] | 4 | double sld_lg, double sld_sm, double sld_solvent, |
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| 5 | double volfraction_lg, double volfraction_sm, double surf_fraction, |
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| 6 | double radius_lg, double radius_sm, double penetration); |
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| 7 | |
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[d277229] | 8 | double form_volume(double radius_lg, double radius_sm, double penetration) |
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[bad8b12] | 9 | { |
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| 10 | //Because of the complex structure, volume normalization must |
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| 11 | //happen in the Iq code below. Thus the form volume is set to 1.0 here |
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| 12 | double volume=1.0; |
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| 13 | return volume; |
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| 14 | } |
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| 15 | |
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[d277229] | 16 | static double |
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[a34b811] | 17 | radius_effective(int mode, double radius_lg, double radius_sm, double penetration) |
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[d277229] | 18 | { |
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[ee60aa7] | 19 | switch (mode) { |
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[d42dd4a] | 20 | default: |
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[ee60aa7] | 21 | case 1: // radius_large |
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[d277229] | 22 | return radius_lg; |
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[ee60aa7] | 23 | case 2: // radius_outer |
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[d277229] | 24 | return radius_lg + 2.0*radius_sm - penetration; |
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| 25 | } |
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| 26 | } |
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| 27 | |
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[bad8b12] | 28 | double Iq(double q, |
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| 29 | double sld_lg, double sld_sm, double sld_solvent, |
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[0433203] | 30 | double volfraction_lg, double volfraction_sm, double surface_fraction, |
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[bad8b12] | 31 | double radius_lg, double radius_sm, double penetration) |
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| 32 | { |
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| 33 | // Ref: J. coll. inter. sci. (2010) vol. 343 (1) pp. 36-41. |
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| 34 | |
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| 35 | |
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[616df8f] | 36 | double vfL, rL, sldL, vfS, rS, sldS, deltaS, delrhoL, delrhoS, sldSolv; |
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[bad8b12] | 37 | double VL, VS, Np, f2, fSs; |
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| 38 | double psiL,psiS; |
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[616df8f] | 39 | double sfLS,sfSS; |
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[bad8b12] | 40 | double slT; |
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[71b751d] | 41 | |
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[bad8b12] | 42 | vfL = volfraction_lg; |
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| 43 | rL = radius_lg; |
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| 44 | sldL = sld_lg; |
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| 45 | vfS = volfraction_sm; |
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[0433203] | 46 | fSs = surface_fraction; |
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[bad8b12] | 47 | rS = radius_sm; |
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| 48 | sldS = sld_sm; |
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| 49 | deltaS = penetration; |
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| 50 | sldSolv = sld_solvent; |
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[71b751d] | 51 | |
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[bad8b12] | 52 | delrhoL = fabs(sldL - sldSolv); |
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[71b751d] | 53 | delrhoS = fabs(sldS - sldSolv); |
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| 54 | |
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[bad8b12] | 55 | VL = M_4PI_3*rL*rL*rL; |
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| 56 | VS = M_4PI_3*rS*rS*rS; |
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[0433203] | 57 | |
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[a2d8a67] | 58 | //Number of small particles per large particle |
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[0433203] | 59 | Np = vfS*fSs*VL/vfL/VS; |
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| 60 | |
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[a2d8a67] | 61 | //Total scattering length difference |
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[bad8b12] | 62 | slT = delrhoL*VL + Np*delrhoS*VS; |
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| 63 | |
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[a2d8a67] | 64 | //Form factors for each particle |
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[925ad6e] | 65 | psiL = sas_3j1x_x(q*rL); |
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| 66 | psiS = sas_3j1x_x(q*rS); |
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[a2d8a67] | 67 | |
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| 68 | //Cross term between large and small particles |
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[1e7b0db0] | 69 | sfLS = psiL*psiS*sas_sinx_x(q*(rL+deltaS*rS)); |
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[a2d8a67] | 70 | //Cross term between small particles at the surface |
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[1e7b0db0] | 71 | sfSS = psiS*psiS*sas_sinx_x(q*(rL+deltaS*rS))*sas_sinx_x(q*(rL+deltaS*rS)); |
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[a2d8a67] | 72 | |
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| 73 | //Large sphere form factor term |
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| 74 | f2 = delrhoL*delrhoL*VL*VL*psiL*psiL; |
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| 75 | //Small sphere form factor term |
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| 76 | f2 += Np*delrhoS*delrhoS*VS*VS*psiS*psiS; |
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| 77 | //Small particle - small particle cross term |
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[0433203] | 78 | f2 += Np*(Np-1)*delrhoS*delrhoS*VS*VS*sfSS; |
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[a2d8a67] | 79 | //Large-small particle cross term |
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[0433203] | 80 | f2 += 2*Np*delrhoL*delrhoS*VL*VS*sfLS; |
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[a2d8a67] | 81 | //Normalise by total scattering length difference |
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[bad8b12] | 82 | if (f2 != 0.0){ |
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| 83 | f2 = f2/slT/slT; |
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| 84 | } |
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| 85 | |
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[a2d8a67] | 86 | //I(q) for large-small composite particles |
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[0433203] | 87 | f2 = f2*(vfL*delrhoL*delrhoL*VL + vfS*fSs*Np*delrhoS*delrhoS*VS); |
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[a2d8a67] | 88 | //I(q) for free small particles |
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| 89 | f2+= vfS*(1.0-fSs)*delrhoS*delrhoS*VS*psiS*psiS; |
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[71b751d] | 90 | |
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[bad8b12] | 91 | // normalize to single particle volume and convert to 1/cm |
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| 92 | f2 *= 1.0e8; // [=] 1/cm |
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| 93 | f2 *= 1.0e-12; // convert for (1/A^-6)^2 to (1/A)^2 |
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[71b751d] | 94 | |
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[bad8b12] | 95 | return f2; |
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| 96 | } |
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