/* Functions for WRC implementation of flexible cylinders */ static double AlphaSquare(double x) { return pow( (1.0 + (x/3.12)*(x/3.12) + (x/8.67)*(x/8.67)*(x/8.67)),(0.176/3.0) ); } // static double Rgsquarezero(double q, double L, double b) { return (L*b/6.0) * (1.0 - 1.5*(b/L) + 1.5*pow((b/L),2) - 0.75*pow((b/L),3)*(1.0 - exp(-2.0*(L/b)))); } // static double Rgsquareshort(double q, double L, double b) { return AlphaSquare(L/b) * Rgsquarezero(q,L,b); } // static double Rgsquare(double q, double L, double b) { return AlphaSquare(L/b)*L*b/6.0; } static double sech_WR(double x) { return(1/cosh(x)); } static double a1long(double q, double L, double b, double p1, double p2, double q0) { double yy,C,C1,C2,C3,C4,C5,miu,Rg2; double t1,t2,t3,t4,t5,t6,t7,t8,t9,t10,t11,t12,t13,t14,t15; double E,pi; double b2,b3,b4,q02,q03,q04,q05,Rg22; pi = 4.0*atan(1.0); E = 2.718281828459045091; if( L/b > 10.0) { C = 3.06/pow((L/b),0.44); } else { C = 1.0; } C1 = 1.22; C2 = 0.4288; C3 = -1.651; C4 = 1.523; C5 = 0.1477; miu = 0.585; Rg2 = Rgsquare(q,L,b); Rg22 = Rg2*Rg2; b2 = b*b; b3 = b*b*b; b4 = b3*b; q02 = q0*q0; q03 = q0*q0*q0; q04 = q03*q0; q05 = q04*q0; t1 = (b*C*((4.0/15.0 - pow(E,(-((q02*Rg2)/b2)))*((11.0/15.0 + (7.0*b2)/(15.0*q02*Rg2))) + (7.0*b2)/(15.0*q02*Rg2)))); t2 = (2.0*b4*(((-1.0) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*((1.0 + 1.0/2.0*(((-1.0) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5)))))); t3 = ((C3*pow((((sqrt(Rg2)*q0)/b)),((-3.0)/miu)) + C2*pow((((sqrt(Rg2)*q0)/b)),((-2.0)/miu)) + C1*pow((((sqrt(Rg2)*q0)/b)),((-1.0)/miu)))); t4 = ((1.0 + tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))); t5 = (1.0/(b*p1*pow(q0,((-1.0) - p1 - p2)) - b*p2*pow(q0,((-1.0) - p1 - p2)))); t6 = (b*C*(((-((14.0*b3)/(15.0*q03*Rg2))) + (14.0*b3*pow(E,(-((q02*Rg2)/b2))))/(15.0*q03*Rg2) + (2.0*pow(E,(-((q02*Rg2)/b2)))*q0*((11.0/15.0 + (7.0*b2)/(15.0*q02*Rg2)))*Rg2)/b))); t7 = (sqrt(Rg2)*((C3*pow((((sqrt(Rg2)*q0)/b)),((-3.0)/miu)) + C2*pow((((sqrt(Rg2)*q0)/b)),((-2.0)/miu)) + C1*pow((((sqrt(Rg2)*q0)/b)),((-1.0)/miu))))*pow(sech_WR(((-C4) + (sqrt(Rg2)*q0)/b)/C5),2)); t8 = (b4*sqrt(Rg2)*(((-1.0) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*pow(sech_WR(((-C4) + (sqrt(Rg2)*q0)/b)/C5),2)); t9 = (2.0*b4*(((2.0*q0*Rg2)/b - (2.0*pow(E,(-((q02*Rg2)/b2)))*q0*Rg2)/b))*((1.0 + 1.0/2.0*(((-1.0) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5)))))); t10 = (8.0*b4*b*(((-1.0) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*((1.0 + 1.0/2.0*(((-1.0) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5)))))); t11 = (((-((3.0*C3*sqrt(Rg2)*pow((((sqrt(Rg2)*q0)/b)),((-1.0) - 3.0/miu)))/miu)) - (2.0*C2*sqrt(Rg2)*pow((((sqrt(Rg2)*q0)/b)),((-1.0) - 2.0/miu)))/miu - (C1*sqrt(Rg2)*pow((((sqrt(Rg2)*q0)/b)),((-1.0) - 1.0/miu)))/miu)); t12 = ((1.0 + tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))); t13 = (b*C*((4.0/15.0 - pow(E,(-((q02*Rg2)/b2)))*((11.0/15.0 + (7.0*b2)/(15.0*q02* Rg2))) + (7.0*b2)/(15.0*q02*Rg2)))); t14 = (2.0*b4*(((-1.0) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*((1.0 + 1.0/2.0*(((-1.0) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5)))))); t15 = ((C3*pow((((sqrt(Rg2)*q0)/b)),((-3.0)/miu)) + C2*pow((((sqrt(Rg2)*q0)/b)),((-2.0)/miu)) + C1*pow((((sqrt(Rg2)*q0)/b)),((-1.0)/miu)))); yy = (pow(q0,p1)*(((-((b*pi)/(L*q0))) +t1/L +t2/(q04*Rg22) + 1.0/2.0*t3*t4)) + (t5*((pow(q0,(p1 - p2))* (((-pow(q0,(-p1)))*(((b2*pi)/(L*q02) +t6/L +t7/(2.0*C5) - t8/(C5*q04*Rg22) + t9/(q04*Rg22) -t10/(q05*Rg22) + 1.0/2.0*t11*t12)) - b*p1*pow(q0,((-1.0) - p1))*(((-((b*pi)/(L*q0))) + t13/L + t14/(q04*Rg22) + 1.0/2.0*t15*((1.0 + tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))))))))))); return (yy); } static double a2long(double q, double L, double b, double p1, double p2, double q0) { double yy,C1,C2,C3,C4,C5,miu,C,Rg2; double t1,t2,t3,t4,t5,t6,t7,t8,t9,t10,pi; double E,b2,b3,b4,q02,q03,q04,q05,Rg22; pi = 4.0*atan(1.0); E = 2.718281828459045091; if( L/b > 10.0) { C = 3.06/pow((L/b),0.44); } else { C = 1.0; } C1 = 1.22; C2 = 0.4288; C3 = -1.651; C4 = 1.523; C5 = 0.1477; miu = 0.585; Rg2 = Rgsquare(q,L,b); Rg22 = Rg2*Rg2; b2 = b*b; b3 = b*b*b; b4 = b3*b; q02 = q0*q0; q03 = q0*q0*q0; q04 = q03*q0; q05 = q04*q0; t1 = (1.0/(b* p1*pow(q0,((-1.0) - p1 - p2)) - b*p2*pow(q0,((-1.0) - p1 - p2)) )); t2 = (b*C*(((-1.0*((14.0*b3)/(15.0*q03*Rg2))) + (14.0*b3*pow(E,(-((q02*Rg2)/b2))))/(15.0*q03*Rg2) + (2.0*pow(E,(-((q02*Rg2)/b2)))*q0*((11.0/15.0 + (7*b2)/(15.0*q02*Rg2)))*Rg2)/b)))/L; t3 = (sqrt(Rg2)*((C3*pow((((sqrt(Rg2)*q0)/b)),((-3.0)/miu)) + C2*pow((((sqrt(Rg2)*q0)/b)),((-2.0)/miu)) + C1*pow((((sqrt(Rg2)*q0)/b)),((-1.0)/miu))))* pow(sech_WR(((-C4) +(sqrt(Rg2)*q0)/b)/C5),2.0))/(2.0*C5); t4 = (b4*sqrt(Rg2)*(((-1.0) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*pow(sech_WR(((-C4) + (sqrt(Rg2)*q0)/b)/C5),2))/(C5*q04*Rg22); t5 = (2.0*b4*(((2.0*q0*Rg2)/b - (2.0*pow(E,(-((q02*Rg2)/b2)))*q0*Rg2)/b))* ((1.0 + 1.0/2.0*(((-1.0) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))))))/(q04*Rg22); t6 = (8.0*b4*b*(((-1.0) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*((1.0 + 1.0/2.0*(((-1) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))))))/(q05*Rg22); t7 = (((-((3.0*C3*sqrt(Rg2)*pow((((sqrt(Rg2)*q0)/b)),((-1.0) - 3.0/miu)))/miu)) - (2.0*C2*sqrt(Rg2)*pow((((sqrt(Rg2)*q0)/b)), ((-1.0) - 2.0/miu)))/miu - (C1*sqrt(Rg2)*pow((((sqrt(Rg2)*q0)/b)), ((-1.0) - 1.0/miu)))/miu)); t8 = ((1.0 + tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))); t9 = (b*C*((4.0/15.0 - pow(E,(-((q02*Rg2)/b2)))*((11.0/15.0 + (7.0 *b2)/(15*q02*Rg2))) + (7.0*b2)/(15.0*q02*Rg2))))/L; t10 = (2.0*b4*(((-1) + pow(E,(-((q02*Rg2)/b2))) + (q02*Rg2)/b2))*((1.0 + 1.0/2.0*(((-1) - tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5))))))/(q04*Rg22); yy = ((-1.0*(t1* ((-pow(q0,-p1)*(((b2*pi)/(L*q02) + t2 + t3 - t4 + t5 - t6 + 1.0/2.0*t7*t8)) - b*p1*pow(q0,((-1.0) - p1))* (((-((b*pi)/(L*q0))) + t9 + t10 + 1.0/2.0*((C3*pow((((sqrt(Rg2)*q0)/b)),((-3.0)/miu)) + C2*pow((((sqrt(Rg2)*q0)/b)),((-2.0)/miu)) + C1*pow((((sqrt(Rg2)*q0)/b)),((-1.0)/miu))))* ((1.0 + tanh(((-C4) + (sqrt(Rg2)*q0)/b)/C5)))))))))); return (yy); } // static double a1short(double q, double L, double b, double p1short, double p2short, double q0) { double yy,Rg2_sh; double t1,E,Rg2_sh2,Et1,Emt1,q02,q0p,b3; double pi; E = 2.718281828459045091; pi = 4.0*atan(1.0); Rg2_sh = Rgsquareshort(q,L,b); Rg2_sh2 = Rg2_sh*Rg2_sh; b3 = b*b*b; t1 = ((q0*q0*Rg2_sh)/(b*b)); Et1 = pow(E,t1); Emt1 =pow(E,-t1); q02 = q0*q0; q0p = pow(q0,(-4.0 + p1short) ); yy = ((1.0/(L*((p1short - p2short))*Rg2_sh2)* ((b*Emt1*q0p*((8.0*b3*L - 8.0*b3*Et1*L - 2.0*b3*L*p2short + 2.0*b3*Et1*L*p2short + 4.0*b*L*q02*Rg2_sh + 4.0*b*Et1*L*q02*Rg2_sh - 2.0*b*Et1*L*p2short*q02*Rg2_sh - Et1*pi*q02*q0*Rg2_sh2 + Et1*p2short*pi*q02*q0*Rg2_sh2)))))); return(yy); } static double a2short(double q, double L, double b, double p1short, double p2short, double q0) { double yy,Rg2_sh; double t1,E,Rg2_sh2,Et1,Emt1,q02,q0p; double pi; E = 2.718281828459045091; pi = 4.0*atan(1.0); Rg2_sh = Rgsquareshort(q,L,b); Rg2_sh2 = Rg2_sh*Rg2_sh; t1 = ((q0*q0*Rg2_sh)/(b*b)); Et1 = pow(E,t1); Emt1 =pow(E,-t1); q02 = q0*q0; q0p = pow(q0,(-4.0 + p2short) ); //E is the number e yy = ((-(1.0/(L*((p1short - p2short))*Rg2_sh2)* ((b*Emt1*q0p*((8.0*b*b*b*L - 8.0*b*b*b*Et1*L - 2.0*b*b*b*L*p1short + 2.0*b*b*b*Et1*L*p1short + 4.0*b*L*q02*Rg2_sh + 4.0*b*Et1*L*q02*Rg2_sh - 2.0*b*Et1*L*p1short*q02*Rg2_sh - Et1*pi*q02*q0*Rg2_sh2 + Et1*p1short*pi*q02*q0*Rg2_sh2))))))); return (yy); } //WR named this w (too generic) static double w_WR(double x) { return 0.5*(1 + tanh((x - 1.523)/0.1477)); } // static double u1(double q, double L, double b) { return Rgsquareshort(q,L,b)*q*q; } static double u_WR(double q, double L, double b) { return Rgsquare(q,L,b)*q*q; } static double Sdebye_kernel(double arg) { // ORIGINAL double result = 2.0*(exp(-arg) + arg -1.0)/(pow((arg),2)); // CONVERSION 1 from http://herbie.uwplse.org/ // // exhibits discontinuity - needs more investigation //double a1 = 1.0/6.0; //double a2 = 1.0/72.0; //double a3 = 1.0/24.0; //double result = pow((1.0 - a1*arg - (a2+a3)*arg*arg), 2); return result; } static double Sdebye(double q, double L, double b) { double arg = u_WR(q,L,b); return Sdebye_kernel(arg); } // static double Sdebye1(double q, double L, double b) { double arg = u1(q,L,b); return Sdebye_kernel(arg); } // static double Sexv(double q, double L, double b) { double yy,C1,C2,C3,miu,Rg2; C1=1.22; C2=0.4288; C3=-1.651; miu = 0.585; Rg2 = Rgsquare(q,L,b); yy = (1.0 - w_WR(q*sqrt(Rg2)))*Sdebye(q,L,b) + w_WR(q*sqrt(Rg2))*(C1*pow((q*sqrt(Rg2)),(-1.0/miu)) + C2*pow((q*sqrt(Rg2)),(-2.0/miu)) + C3*pow((q*sqrt(Rg2)),(-3.0/miu))); return (yy); } static double Sexvnew(double q, double L, double b) { double yy,C1,C2,C3,miu; double del=1.05,C_star2,Rg2; C1=1.22; C2=0.4288; C3=-1.651; miu = 0.585; //calculating the derivative to decide on the corection (cutoff) term? // I have modified this from WRs original code if( (Sexv(q*del,L,b)-Sexv(q,L,b))/(q*del - q) >= 0.0 ) { C_star2 = 0.0; } else { C_star2 = 1.0; } Rg2 = Rgsquare(q,L,b); yy = (1.0 - w_WR(q*sqrt(Rg2)))*Sdebye(q,L,b) + C_star2*w_WR(q*sqrt(Rg2))*(C1*pow((q*sqrt(Rg2)),(-1.0/miu)) + C2*pow((q*sqrt(Rg2)),(-2.0/miu)) + C3*pow((q*sqrt(Rg2)),(-3.0/miu))); return (yy); } double Sk_WR(double q, double L, double b); double Sk_WR(double q, double L, double b) { // double p1,p2,p1short,p2short,q0; double C,ans,q0short,Sexvmodify,pi; pi = 4.0*atan(1.0); p1 = 4.12; p2 = 4.42; p1short = 5.36; p2short = 5.62; q0 = 3.1; q0short = fmax(1.9/sqrt(Rgsquareshort(q,L,b)),3.0); if(L/b > 10.0) { C = 3.06/pow((L/b),0.44); } else { C = 1.0; } // // if( L > 4*b ) { // Longer Chains if (q*b <= 3.1) { //Modified by Yun on Oct. 15, Sexvmodify = Sexvnew(q, L, b); ans = Sexvmodify + C * (4.0/15.0 + 7.0/(15.0*u_WR(q,L,b)) - (11.0/15.0 + 7.0/(15.0*u_WR(q,L,b)))*exp(-u_WR(q,L,b)))*(b/L); } else { //q(i)*b > 3.1 ans = a1long(q, L, b, p1, p2, q0)/(pow((q*b),p1)) + a2long(q, L, b, p1, p2, q0)/(pow((q*b),p2)) + pi/(q*L); } } else { //L <= 4*b Shorter Chains if (q*b <= fmax(1.9/sqrt(Rgsquareshort(q,L,b)),3.0) ) { if (q*b<=0.01) { ans = 1.0 - Rgsquareshort(q,L,b)*(q*q)/3.0; } else { ans = Sdebye1(q,L,b); } } else { //q*b > max(1.9/sqrt(Rgsquareshort(q(i),L,b)),3) ans = a1short(q,L,b,p1short,p2short,q0short)/(pow((q*b),p1short)) + a2short(q,L,b,p1short,p2short,q0short)/(pow((q*b),p2short)) + pi/(q*L); } } return(ans); }