double Iq(double q, double case_num, double N[], double Phi[], double v[], double L[], double b[], double Kab, double Kac, double Kad, double Kbc, double Kbd, double Kcd ); double Iq(double q, double case_num, double N[], double Phi[], double v[], double L[], double b[], double Kab, double Kac, double Kad, double Kbc, double Kbd, double Kcd ) { int icase = (int)case_num; #if 0 // Sasview defaults if (icase <= 1) { N[0]=N[1]=1000.0; Phi[0]=Phi[1]=0.0000001; Kab=Kac=Kad=Kbc=Kbd=-0.0004; L[0]=L[1]=1e-12; v[0]=v[1]=100.0; b[0]=b[1]=5.0; } else if (icase <= 4) { Phi[0]=0.0000001; Kab=Kac=Kad=-0.0004; L[0]=1e-12; v[0]=100.0; b[0]=5.0; } #else if (icase <= 1) { N[0]=N[1]=0.0; Phi[0]=Phi[1]=0.0; Kab=Kac=Kad=Kbc=Kbd=0.0; L[0]=L[1]=L[3]; v[0]=v[1]=v[3]; b[0]=b[1]=0.0; } else if (icase <= 4) { N[0] = 0.0; Phi[0]=0.0; Kab=Kac=Kad=0.0; L[0]=L[3]; v[0]=v[3]; b[0]=0.0; } #endif const double Xa = q*q*b[0]*b[0]*N[0]/6.0; const double Xb = q*q*b[1]*b[1]*N[1]/6.0; const double Xc = q*q*b[2]*b[2]*N[2]/6.0; const double Xd = q*q*b[3]*b[3]*N[3]/6.0; // limit as Xa goes to 0 is 1 const double Pa = Xa==0 ? 1.0 : -expm1(-Xa)/Xa; const double Pb = Xb==0 ? 1.0 : -expm1(-Xb)/Xb; const double Pc = Xc==0 ? 1.0 : -expm1(-Xc)/Xc; const double Pd = Xd==0 ? 1.0 : -expm1(-Xd)/Xd; // limit as Xa goes to 0 is 1 const double Paa = Xa==0 ? 1.0 : 2.0*(1.0-Pa)/Xa; const double Pbb = Xb==0 ? 1.0 : 2.0*(1.0-Pb)/Xb; const double Pcc = Xc==0 ? 1.0 : 2.0*(1.0-Pc)/Xc; const double Pdd = Xd==0 ? 1.0 : 2.0*(1.0-Pd)/Xd; // Note: S0ij only defined for copolymers; otherwise set to zero // 0: C/D binary mixture // 1: C-D diblock copolymer // 2: B/C/D ternery mixture // 3: B/C-D binary mixture,1 homopolymer, 1 diblock copolymer // 4: B-C-D triblock copolymer // 5: A/B/C/D quaternary mixture // 6: A/B/C-D ternery mixture, 2 homopolymer, 1 diblock copolymer // 7: A/B-C-D binary mixture, 1 homopolymer, 1 triblock copolymer // 8: A-B/C-D binary mixture, 2 diblock copolymer // 9: A-B-C-D tetra-block copolymer #if 0 const double S0aa = icase<5 ? 1.0 : N[0]*Phi[0]*v[0]*Paa; const double S0bb = icase<2 ? 1.0 : N[1]*Phi[1]*v[1]*Pbb; const double S0cc = N[2]*Phi[2]*v[2]*Pcc; const double S0dd = N[3]*Phi[3]*v[3]*Pdd; const double S0ab = icase<8 ? 0.0 : sqrt(N[0]*v[0]*Phi[0]*N[1]*v[1]*Phi[1])*Pa*Pb; const double S0ac = icase<9 ? 0.0 : sqrt(N[0]*v[0]*Phi[0]*N[2]*v[2]*Phi[2])*Pa*Pc*exp(-Xb); const double S0ad = icase<9 ? 0.0 : sqrt(N[0]*v[0]*Phi[0]*N[3]*v[3]*Phi[3])*Pa*Pd*exp(-Xb-Xc); const double S0bc = (icase!=4 && icase!=7 && icase!= 9) ? 0.0 : sqrt(N[1]*v[1]*Phi[1]*N[2]*v[2]*Phi[2])*Pb*Pc; const double S0bd = (icase!=4 && icase!=7 && icase!= 9) ? 0.0 : sqrt(N[1]*v[1]*Phi[1]*N[3]*v[3]*Phi[3])*Pb*Pd*exp(-Xc); const double S0cd = (icase==0 || icase==2 || icase==5) ? 0.0 : sqrt(N[2]*v[2]*Phi[2]*N[3]*v[3]*Phi[3])*Pc*Pd; #else // sasview equivalent //printf("Xc=%g, S0cc=%g*%g*%g*%g\n",Xc,N[2],Phi[2],v[2],Pcc); double S0aa = N[0]*Phi[0]*v[0]*Paa; double S0bb = N[1]*Phi[1]*v[1]*Pbb; double S0cc = N[2]*Phi[2]*v[2]*Pcc; double S0dd = N[3]*Phi[3]*v[3]*Pdd; double S0ab = sqrt(N[0]*v[0]*Phi[0]*N[1]*v[1]*Phi[1])*Pa*Pb; double S0ac = sqrt(N[0]*v[0]*Phi[0]*N[2]*v[2]*Phi[2])*Pa*Pc*exp(-Xb); double S0ad = sqrt(N[0]*v[0]*Phi[0]*N[3]*v[3]*Phi[3])*Pa*Pd*exp(-Xb-Xc); double S0bc = sqrt(N[1]*v[1]*Phi[1]*N[2]*v[2]*Phi[2])*Pb*Pc; double S0bd = sqrt(N[1]*v[1]*Phi[1]*N[3]*v[3]*Phi[3])*Pb*Pd*exp(-Xc); double S0cd = sqrt(N[2]*v[2]*Phi[2]*N[3]*v[3]*Phi[3])*Pc*Pd; switch(icase){ case 0: S0aa=0.000001; S0ab=0.000002; S0ac=0.000003; S0ad=0.000004; S0bb=0.000005; S0bc=0.000006; S0bd=0.000007; S0cd=0.000008; break; case 1: S0aa=0.000001; S0ab=0.000002; S0ac=0.000003; S0ad=0.000004; S0bb=0.000005; S0bc=0.000006; S0bd=0.000007; break; case 2: S0aa=0.000001; S0ab=0.000002; S0ac=0.000003; S0ad=0.000004; S0bc=0.000005; S0bd=0.000006; S0cd=0.000007; break; case 3: S0aa=0.000001; S0ab=0.000002; S0ac=0.000003; S0ad=0.000004; S0bc=0.000005; S0bd=0.000006; break; case 4: S0aa=0.000001; S0ab=0.000002; S0ac=0.000003; S0ad=0.000004; break; case 5: S0ab=0.000001; S0ac=0.000002; S0ad=0.000003; S0bc=0.000004; S0bd=0.000005; S0cd=0.000006; break; case 6: S0ab=0.000001; S0ac=0.000002; S0ad=0.000003; S0bc=0.000004; S0bd=0.000005; break; case 7: S0ab=0.000001; S0ac=0.000002; S0ad=0.000003; break; case 8: S0ac=0.000001; S0ad=0.000002; S0bc=0.000003; S0bd=0.000004; break; default : //case 9: break; } #endif // eq 12a: \kappa_{ij}^F = \chi_{ij}^F - \chi_{i0}^F - \chi_{j0}^F const double Kaa = 0.0; const double Kbb = 0.0; const double Kcc = 0.0; //const double Kdd = 0.0; const double Zaa = Kaa - Kad - Kad; const double Zab = Kab - Kad - Kbd; const double Zac = Kac - Kad - Kcd; const double Zbb = Kbb - Kbd - Kbd; const double Zbc = Kbc - Kbd - Kcd; const double Zcc = Kcc - Kcd - Kcd; //printf("Za: %10.5g %10.5g %10.5g\n", Zaa, Zab, Zac); //printf("Zb: %10.5g %10.5g %10.5g\n", Zab, Zbb, Zbc); //printf("Zc: %10.5g %10.5g %10.5g\n", Zac, Zbc, Zcc); // T = inv(S0) const double DenT = (- S0ac*S0bb*S0ac + S0ab*S0bc*S0ac + S0ac*S0ab*S0bc - S0aa*S0bc*S0bc - S0ab*S0ab*S0cc + S0aa*S0bb*S0cc); const double T11 = (-S0bc*S0bc + S0bb*S0cc)/DenT; const double T12 = ( S0ac*S0bc - S0ab*S0cc)/DenT; const double T13 = (-S0ac*S0bb + S0ab*S0bc)/DenT; const double T22 = (-S0ac*S0ac + S0aa*S0cc)/DenT; const double T23 = ( S0ac*S0ab - S0aa*S0bc)/DenT; const double T33 = (-S0ab*S0ab + S0aa*S0bb)/DenT; //printf("T1: %10.5g %10.5g %10.5g\n", T11, T12, T13); //printf("T2: %10.5g %10.5g %10.5g\n", T12, T22, T23); //printf("T3: %10.5g %10.5g %10.5g\n", T13, T23, T33); // eq 18e: m = 1/(S0_{dd} - s0^T inv(S0) s0) const double ZZ = S0ad*(T11*S0ad + T12*S0bd + T13*S0cd) + S0bd*(T12*S0ad + T22*S0bd + T23*S0cd) + S0cd*(T13*S0ad + T23*S0bd + T33*S0cd); const double m=1.0/(S0dd-ZZ); // eq 18d: Y = inv(S0)s0 + e const double Y1 = T11*S0ad + T12*S0bd + T13*S0cd + 1.0; const double Y2 = T12*S0ad + T22*S0bd + T23*S0cd + 1.0; const double Y3 = T13*S0ad + T23*S0bd + T33*S0cd + 1.0; // N = mYY^T + \kappa^F const double N11 = m*Y1*Y1 + Zaa; const double N12 = m*Y1*Y2 + Zab; const double N13 = m*Y1*Y3 + Zac; const double N22 = m*Y2*Y2 + Zbb; const double N23 = m*Y2*Y3 + Zbc; const double N33 = m*Y3*Y3 + Zcc; //printf("N1: %10.5g %10.5g %10.5g\n", N11, N12, N13); //printf("N2: %10.5g %10.5g %10.5g\n", N12, N22, N23); //printf("N3: %10.5g %10.5g %10.5g\n", N13, N23, N33); //printf("S0a: %10.5g %10.5g %10.5g\n", S0aa, S0ab, S0ac); //printf("S0b: %10.5g %10.5g %10.5g\n", S0ab, S0bb, S0bc); //printf("S0c: %10.5g %10.5g %10.5g\n", S0ac, S0bc, S0cc); // M = I + S0 N const double Maa = N11*S0aa + N12*S0ab + N13*S0ac + 1.0; const double Mab = N11*S0ab + N12*S0bb + N13*S0bc; const double Mac = N11*S0ac + N12*S0bc + N13*S0cc; const double Mba = N12*S0aa + N22*S0ab + N23*S0ac; const double Mbb = N12*S0ab + N22*S0bb + N23*S0bc + 1.0; const double Mbc = N12*S0ac + N22*S0bc + N23*S0cc; const double Mca = N13*S0aa + N23*S0ab + N33*S0ac; const double Mcb = N13*S0ab + N23*S0bb + N33*S0bc; const double Mcc = N13*S0ac + N23*S0bc + N33*S0cc + 1.0; //printf("M1: %10.5g %10.5g %10.5g\n", Maa, Mab, Mac); //printf("M2: %10.5g %10.5g %10.5g\n", Mba, Mbb, Mbc); //printf("M3: %10.5g %10.5g %10.5g\n", Mca, Mcb, Mcc); // Q = inv(M) = inv(I + S0 N) const double DenQ = (+ Maa*Mbb*Mcc - Maa*Mbc*Mcb - Mab*Mba*Mcc + Mab*Mbc*Mca + Mac*Mba*Mcb - Mac*Mbb*Mca); const double Q11 = ( Mbb*Mcc - Mbc*Mcb)/DenQ; const double Q12 = (-Mab*Mcc + Mac*Mcb)/DenQ; const double Q13 = ( Mab*Mbc - Mac*Mbb)/DenQ; //const double Q21 = (-Mba*Mcc + Mbc*Mca)/DenQ; const double Q22 = ( Maa*Mcc - Mac*Mca)/DenQ; const double Q23 = (-Maa*Mbc + Mac*Mba)/DenQ; //const double Q31 = ( Mba*Mcb - Mbb*Mca)/DenQ; //const double Q32 = (-Maa*Mcb + Mab*Mca)/DenQ; const double Q33 = ( Maa*Mbb - Mab*Mba)/DenQ; //printf("Q1: %10.5g %10.5g %10.5g\n", Q11, Q12, Q13); //printf("Q2: %10.5g %10.5g %10.5g\n", Q21, Q22, Q23); //printf("Q3: %10.5g %10.5g %10.5g\n", Q31, Q32, Q33); // eq 18c: inv(S) = inv(S0) + mYY^T + \kappa^F // eq A1 in the appendix // To solve for S, use: // S = inv(inv(S^0) + N) inv(S^0) S^0 // = inv(S^0 inv(S^0) + N) S^0 // = inv(I + S^0 N) S^0 // = Q S^0 const double S11 = Q11*S0aa + Q12*S0ab + Q13*S0ac; const double S12 = Q12*S0aa + Q22*S0ab + Q23*S0ac; const double S13 = Q13*S0aa + Q23*S0ab + Q33*S0ac; const double S22 = Q12*S0ab + Q22*S0bb + Q23*S0bc; const double S23 = Q13*S0ab + Q23*S0bb + Q33*S0bc; const double S33 = Q13*S0ac + Q23*S0bc + Q33*S0cc; // If the full S is needed...it isn't since Ldd = (rho_d - rho_d) = 0 below //const double S14=-S11-S12-S13; //const double S24=-S12-S22-S23; //const double S34=-S13-S23-S33; //const double S44=S11+S22+S33 + 2.0*(S12+S13+S23); // eq 12 of Akcasu, 1990: I(q) = L^T S L // Note: eliminate cases without A and B polymers by setting Lij to 0 // Note: 1e-13 to convert from fm to cm for scattering length const double sqrt_Nav=sqrt(6.022045e+23) * 1.0e-13; const double Lad = icase<5 ? 0.0 : (L[0]/v[0] - L[3]/v[3])*sqrt_Nav; const double Lbd = icase<2 ? 0.0 : (L[1]/v[1] - L[3]/v[3])*sqrt_Nav; const double Lcd = (L[2]/v[2] - L[3]/v[3])*sqrt_Nav; const double result=Lad*Lad*S11 + Lbd*Lbd*S22 + Lcd*Lcd*S33 + 2.0*(Lad*Lbd*S12 + Lbd*Lcd*S23 + Lad*Lcd*S13); return result; }