/* Functions for WRC implementation of flexible cylinders */ static double AlphaSquare(double x) { // Potentially faster. Needs proper benchmarking. // add native_powr to kernel_template //double t = native_powr( (1.0 + (x/3.12)*(x/3.12) + // (x/8.67)*(x/8.67)*(x/8.67)),(0.176/3.0) ); //return t; 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) { const double r = b/L; return (L*b/6.0) * (1.0 - r*1.5 + 1.5*r*r - 0.75*r*r*r*(1.0 - exp(-2.0/r))); } // 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 inline 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 C; const double onehalf = 1.0/2.0; if( L/b > 10.0) { C = 3.06/pow((L/b),0.44); } else { C = 1.0; } const double C1 = 1.22; const double C2 = 0.4288; const double C3 = -1.651; const double C4 = 1.523; const double C5 = 0.1477; const double miu = 0.585; const double Rg2 = Rgsquare(q,L,b); const double Rg22 = Rg2*Rg2; const double Rg = sqrt(Rg2); const double Rgb = Rg*q0/b; const double b2 = b*b; const double b3 = b*b*b; const double b4 = b3*b; const double q02 = q0*q0; const double q03 = q0*q0*q0; const double q04 = q03*q0; const double q05 = q04*q0; const double Rg02 = Rg2*q02; const double t1 = (b*C*((4.0/15.0 - pow((double)M_E,(-(Rg02/b2))) * ((11.0/15.0 + (7.0*b2)/(15.0*Rg02))) + (7.0*b2)/(15.0*Rg02)))); const double t2 = (2.0*b4*(((-1.0) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*((1.0 + onehalf*(((-1.0) - tanh((-C4 + Rgb/C5))))))); const double t3 = ((C3*pow(Rgb,((-3.0)/miu)) + C2*pow(Rgb,((-2.0)/miu)) + C1*pow(Rgb,((-1.0)/miu)))); const double t4 = ((1.0 + tanh(((-C4) + Rgb)/C5))); const double t5 = (1.0/(b*p1*pow(q0,((-1.0) - p1 - p2)) - b*p2*pow(q0,((-1.0) - p1 - p2)))); const double t6 = (b*C*(((-((14.0*b3)/(15.0*q03*Rg2))) + (14.0*b3*pow((double)M_E,(-(Rg02/b2))))/(15.0*q03*Rg2) + (2.0*pow((double)M_E,(-(Rg02/b2)))*q0*((11.0/15.0 + (7.0*b2)/(15.0*Rg02)))*Rg2)/b))); const double t7 = (Rg*((C3*pow(((Rgb)),((-3.0)/miu)) + C2*pow(((Rgb)),((-2.0)/miu)) + C1*pow(((Rgb)),((-1.0)/miu))))*pow(sech_WR(((-C4) + Rgb)/C5),2)); const double t8 = (b4*Rg*(((-1.0) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*pow(sech_WR(((-C4) + Rgb)/C5),2)); const double t9 = (2.0*b4*(((2.0*q0*Rg2)/b - (2.0*pow((double)M_E,(-(Rg02/b2)))*q0*Rg2)/b))*((1.0 + onehalf*(((-1.0) - tanh(((-C4) + Rgb)/C5)))))); const double t10 = (8.0*b4*b*(((-1.0) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*((1.0 + onehalf*(((-1.0) - tanh(((-C4) + Rgb)/C5)))))); const double t11 = (((-((3.0*C3*Rg*pow(((Rgb)),((-1.0) - 3.0/miu)))/miu)) - (2.0*C2*Rg*pow(((Rgb)),((-1.0) - 2.0/miu)))/miu - (C1*Rg*pow(((Rgb)),((-1.0) - 1.0/miu)))/miu)); const double t12 = ((1.0 + tanh(((-C4) + Rgb)/C5))); const double t13 = (b*C*((4.0/15.0 - pow((double)M_E,(-(Rg02/b2)))*((11.0/15.0 + (7.0*b2)/(15.0*q02* Rg2))) + (7.0*b2)/(15.0*Rg02)))); const double t14 = (2.0*b4*(((-1.0) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*((1.0 + onehalf*(((-1.0) - tanh(((-C4) + Rgb)/C5)))))); const double t15 = ((C3*pow(((Rgb)),((-3.0)/miu)) + C2*pow(((Rgb)),((-2.0)/miu)) + C1*pow(((Rgb)),((-1.0)/miu)))); double yy = (pow(q0,p1)*(((-((b*M_PI)/(L*q0))) +t1/L +t2/(q04*Rg22) + onehalf*t3*t4)) + (t5*((pow(q0,(p1 - p2))* (((-pow(q0,(-p1)))*(((b2*M_PI)/(L*q02) +t6/L +t7/(2.0*C5) - t8/(C5*q04*Rg22) + t9/(q04*Rg22) -t10/(q05*Rg22) + onehalf*t11*t12)) - b*p1*pow(q0,((-1.0) - p1))*(((-((b*M_PI)/(L*q0))) + t13/L + t14/(q04*Rg22) + onehalf*t15*((1.0 + tanh(((-C4) + Rgb)/C5))))))))))); return (yy); } static double a2long(double q, double L, double b, double p1, double p2, double q0) { double C; const double onehalf = 1.0/2.0; if( L/b > 10.0) { C = 3.06/pow((L/b),0.44); } else { C = 1.0; } const double C1 = 1.22; const double C2 = 0.4288; const double C3 = -1.651; const double C4 = 1.523; const double C5 = 0.1477; const double miu = 0.585; const double Rg2 = Rgsquare(q,L,b); const double Rg22 = Rg2*Rg2; const double b2 = b*b; const double b3 = b*b*b; const double b4 = b3*b; const double q02 = q0*q0; const double q03 = q0*q0*q0; const double q04 = q03*q0; const double q05 = q04*q0; const double Rg = sqrt(Rg2); const double Rgb = Rg*q0/b; const double Rg02 = Rg2*q02; const double t1 = (1.0/(b* p1*pow(q0,((-1.0) - p1 - p2)) - b*p2*pow(q0,((-1.0) - p1 - p2)) )); const double t2 = (b*C*(((-1.0*((14.0*b3)/(15.0*q03*Rg2))) + (14.0*b3*pow((double)M_E,(-(Rg02/b2))))/(15.0*q03*Rg2) + (2.0*pow((double)M_E,(-(Rg02/b2)))*q0*((11.0/15.0 + (7*b2)/(15.0*Rg02)))*Rg2)/b)))/L; const double t3 = (Rg*((C3*pow(((Rgb)),((-3.0)/miu)) + C2*pow(((Rgb)),((-2.0)/miu)) + C1*pow(((Rgb)),((-1.0)/miu))))* pow(sech_WR(((-C4) +Rgb)/C5),2.0))/(2.0*C5); const double t4 = (b4*Rg*(((-1.0) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*pow(sech_WR(((-C4) + Rgb)/C5),2))/(C5*q04*Rg22); const double t5 = (2.0*b4*(((2.0*q0*Rg2)/b - (2.0*pow((double)M_E,(-(Rg02/b2)))*q0*Rg2)/b))* ((1.0 + onehalf*(((-1.0) - tanh(((-C4) + Rgb)/C5))))))/(q04*Rg22); const double t6 = (8.0*b4*b*(((-1.0) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*((1.0 + onehalf*(((-1) - tanh(((-C4) + Rgb)/C5))))))/(q05*Rg22); const double t7 = (((-((3.0*C3*Rg*pow(((Rgb)),((-1.0) - 3.0/miu)))/miu)) - (2.0*C2*Rg*pow(((Rgb)), ((-1.0) - 2.0/miu)))/miu - (C1*Rg*pow(((Rgb)), ((-1.0) - 1.0/miu)))/miu)); const double t8 = ((1.0 + tanh(((-C4) + Rgb)/C5))); const double t9 = (b*C*((4.0/15.0 - pow((double)M_E,(-(Rg02/b2)))*((11.0/15.0 + (7.0*b2)/(15*Rg02))) + (7.0*b2)/(15.0*Rg02))))/L; const double t10 = (2.0*b4*(((-1) + pow((double)M_E,(-(Rg02/b2))) + Rg02/b2))*((1.0 + onehalf*(((-1) - tanh(((-C4) + Rgb)/C5))))))/(q04*Rg22); const double yy = ((-1.0*(t1* ((-pow(q0,-p1)*(((b2*M_PI)/(L*q02) + t2 + t3 - t4 + t5 - t6 + onehalf*t7*t8)) - b*p1*pow(q0,((-1.0) - p1))* (((-((b*M_PI)/(L*q0))) + t9 + t10 + onehalf*((C3*pow(((Rgb)),((-3.0)/miu)) + C2*pow(((Rgb)),((-2.0)/miu)) + C1*pow(((Rgb)),((-1.0)/miu))))* ((1.0 + tanh(((-C4) + Rgb)/C5)))))))))); return (yy); } // static double a_short(double q, double L, double b, double p1short, double p2short, double factor, double pdiff, double q0) { const double Rg2_sh = Rgsquareshort(q,L,b); const double Rg2_sh2 = Rg2_sh*Rg2_sh; const double b3 = b*b*b; const double t1 = ((q0*q0*Rg2_sh)/(b*b)); const double Et1 = exp(t1); const double Emt1 = 1.0/Et1; const double q02 = q0*q0; const double q0p = pow(q0,(-4.0 + p1short) ); double yy = ((factor/(L*(pdiff)*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*M_PI*q02*q0*Rg2_sh2 + Et1*p2short*M_PI*q02*q0*Rg2_sh2)))))); return(yy); } static double a1short(double q, double L, double b, double p1short, double p2short, double q0) { double factor = 1.0; return a_short(q, L, b, p1short, p2short, factor, p1short - p2short, q0); } static double a2short(double q, double L, double b, double p1short, double p2short, double q0) { double factor = -1.0; return a_short(q, L, b, p2short, p1short, factor, p1short-p2short, q0); } //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)/(arg*arg); // 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) { const double C1=1.22; const double C2=0.4288; const double C3=-1.651; const double miu = 0.585; const double qRg = q*sqrt(Rgsquare(q,L,b)); const double x = pow(qRg, -1.0/miu); double yy = (1.0 - w_WR(qRg))*Sdebye(q,L,b) + w_WR(qRg)*x*(C1 + x*(C2 + x*C3)); return (yy); } static double Sexvnew(double q, double L, double b) { double yy; const double C1 =1.22; const double C2 =0.4288; const double C3 =-1.651; const double miu = 0.585; const double del=1.05; const double qRg = q*sqrt(Rgsquare(q,L,b)); const double x = pow(qRg, -1.0/miu); //calculating the derivative to decide on the corection (cutoff) term? // I have modified this from WRs original code const double qdel = (Sexv(q*del,L,b)-Sexv(q,L,b))/(q*del - q); const double C_star2 =(qdel >= 0.0) ? 0.0 : 1.0; yy = (1.0 - w_WR(qRg))*Sdebye(q,L,b) + C_star2*w_WR(qRg)* x*(C1 + x*(C2 + x*C3)); return (yy); } double Sk_WR(double q, double L, double b); double Sk_WR(double q, double L, double b) { // const double p1 = 4.12; const double p2 = 4.42; const double p1short = 5.36; const double p2short = 5.62; const double q0 = 3.1; double q0short = fmax(1.9/sqrt(Rgsquareshort(q,L,b)),3.0); double Sexvmodify, ans; const double C =(L/b > 10.0) ? 3.06/pow((L/b),0.44) : 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)) + M_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)) + M_PI/(q*L); } } return(ans); }