| 1 | double form_volume(double radius_lg); |
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| 2 | |
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| 3 | double Iq(double q, |
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| 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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| 8 | double Iqxy(double qx, double qy, |
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| 9 | double sld_lg, double sld_sm, double sld_solvent, |
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| 10 | double volfraction_lg, double volfraction_sm, double surf_fraction, |
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| 11 | double radius_lg, double radius_sm, double penetration); |
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| 12 | |
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| 13 | double form_volume(double radius_lg) |
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| 14 | { |
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| 15 | //Because of the complex structure, volume normalization must |
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| 16 | //happen in the Iq code below. Thus the form volume is set to 1.0 here |
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| 17 | double volume=1.0; |
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| 18 | return volume; |
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| 19 | } |
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| 20 | |
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| 21 | double Iq(double q, |
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| 22 | double sld_lg, double sld_sm, double sld_solvent, |
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| 23 | double volfraction_lg, double volfraction_sm, double surf_fraction, |
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| 24 | double radius_lg, double radius_sm, double penetration) |
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| 25 | { |
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| 26 | // Ref: J. coll. inter. sci. (2010) vol. 343 (1) pp. 36-41. |
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| 27 | |
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| 28 | |
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| 29 | double vfL, rL, sldL, vfS, rS, sldS, deltaS, delrhoL, delrhoS, sldSolv, aSs; |
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| 30 | double VL, VS, Np, f2, fSs; |
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| 31 | double psiL,psiS; |
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| 32 | double sfLS,sfSS,Np2,fSs2; |
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| 33 | double slT; |
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| 34 | |
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| 35 | vfL = volfraction_lg; |
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| 36 | rL = radius_lg; |
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| 37 | sldL = sld_lg; |
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| 38 | vfS = volfraction_sm; |
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| 39 | rS = radius_sm; |
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| 40 | aSs = surf_fraction; |
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| 41 | sldS = sld_sm; |
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| 42 | deltaS = penetration; |
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| 43 | sldSolv = sld_solvent; |
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| 44 | |
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| 45 | delrhoL = fabs(sldL - sldSolv); |
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| 46 | delrhoS = fabs(sldS - sldSolv); |
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| 47 | |
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| 48 | VL = M_4PI_3*rL*rL*rL; |
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| 49 | VS = M_4PI_3*rS*rS*rS; |
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| 50 | Np = aSs*4.0*pow(((rL+deltaS)/rS), 2.0); |
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| 51 | fSs = Np*vfL*VS/vfS/VL; |
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| 52 | |
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| 53 | Np2 = aSs*4.0*(rS/(rL+deltaS))*VL/VS; |
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| 54 | fSs2 = Np2*vfL*VS/vfS/VL; |
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| 55 | slT = delrhoL*VL + Np*delrhoS*VS; |
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| 56 | |
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| 57 | sfLS = sph_j1c(q*rL)*sph_j1c(q*rS)*sinc(q*(rL+deltaS*rS)); |
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| 58 | sfSS = sph_j1c(q*rS)*sph_j1c(q*rS)*sinc(q*(rL+deltaS*rS))*sinc(q*(rL+deltaS*rS)); |
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| 59 | |
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| 60 | f2 = delrhoL*delrhoL*VL*VL*sph_j1c(q*rL)*sph_j1c(q*rL); |
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| 61 | f2 += Np2*delrhoS*delrhoS*VS*VS*sph_j1c(q*rS)*sph_j1c(q*rS); |
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| 62 | f2 += Np2*(Np2-1)*delrhoS*delrhoS*VS*VS*sfSS; |
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| 63 | f2 += 2*Np2*delrhoL*delrhoS*VL*VS*sfLS; |
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| 64 | if (f2 != 0.0){ |
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| 65 | f2 = f2/slT/slT; |
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| 66 | } |
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| 67 | |
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| 68 | f2 = f2*(vfL*delrhoL*delrhoL*VL + vfS*fSs2*Np2*delrhoS*delrhoS*VS); |
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| 69 | |
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| 70 | f2+= vfS*(1.0-fSs)*pow(delrhoS, 2)*VS*sph_j1c(q*rS)*sph_j1c(q*rS); |
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| 71 | |
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| 72 | // normalize to single particle volume and convert to 1/cm |
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| 73 | f2 *= 1.0e8; // [=] 1/cm |
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| 74 | f2 *= 1.0e-12; // convert for (1/A^-6)^2 to (1/A)^2 |
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| 75 | |
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| 76 | return f2; |
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| 77 | } |
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| 78 | |
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| 79 | |
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| 80 | |
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| 81 | double Iqxy(double qx, double qy, |
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| 82 | double sld_lg, double sld_sm, double sld_solvent, |
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| 83 | double volfraction_lg, double volfraction_sm, double surf_fraction, |
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| 84 | double radius_lg, double radius_sm, double penetration) |
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| 85 | |
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| 86 | { |
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| 87 | double q = sqrt(qx*qx + qy*qy); |
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| 88 | return Iq(q, |
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| 89 | sld_lg, sld_sm, sld_solvent, |
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| 90 | volfraction_lg, volfraction_sm, surf_fraction, |
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| 91 | radius_lg, radius_sm, penetration); |
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| 92 | |
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| 93 | } |
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