function [CDcalc,A,B,P_a, P_b,Seq_a,Seq_b] = SolvDep_2pathways_simulator(par,constants,data) H_seq = par(1); S_seq = par(2); R = constants(1); PL = constants(2); Emono = constants(3); Eseq = constants(4); Epol_a = constants(5); Epol_b = constants(6); c_tot = constants(7); H_BPTA = constants(8); S_BPTA = constants(9); NP_BPTA = constants(10); H_PhePyTA = constants(11); S_PhePyTA = constants(12); NP_PhePyTA = constants(13); model = constants(14); A = zeros(size(data(:,1))); B = zeros(size(data(:,1))); Ke_BPTA = zeros(size(data(:,1))); Kn_BPTA = zeros(size(data(:,1))); Ke_PhePyTA = zeros(size(data(:,1))); Kn_PhePyTA = zeros(size(data(:,1))); sigma_BPTA = zeros(size(data(:,1))); sigma_PhePyTA = zeros(size(data(:,1))); Kseq = zeros(size(data(:,1))); for i = 1:length(data(:,1)) f = data(i,1); T = data(i,2)+273.15; c_BPTA = (1-f)*c_tot; c_PhePyTA = f*c_tot; G_BPTA = H_BPTA - T*S_BPTA; Gn_BPTA = G_BPTA + NP_BPTA; G_PhePyTA = H_PhePyTA - T*S_PhePyTA; Gn_PhePyTA = G_PhePyTA + NP_PhePyTA; G_seq = H_seq - T*S_seq; Ke_BPTA(i) = exp(-G_BPTA./(R*T)); Kn_BPTA(i) = exp(-Gn_BPTA./(R*T)); Ke_PhePyTA(i) = exp(-G_PhePyTA./(R*T)); Kn_PhePyTA(i) = exp(-Gn_PhePyTA./(R*T)); sigma_BPTA(i) = Kn_BPTA(i)./Ke_BPTA(i); sigma_PhePyTA(i) = Kn_PhePyTA(i)./Ke_PhePyTA(i); Kseq(i) = exp(-G_seq./(R*T)); [A(i), B(i),count] = calcpolymerization(Ke_BPTA(i), sigma_BPTA(i), Ke_PhePyTA(i), sigma_PhePyTA(i), Kseq(i), c_BPTA, c_PhePyTA, model); end P_a = -sigma_BPTA.*A + sigma_BPTA.*A./(1-Ke_BPTA.*A).^2; P_b = -sigma_PhePyTA.*B + sigma_PhePyTA.*B./(1-Ke_PhePyTA.*B).^2; if model == 1 Seq_a = A.*B.*Kseq; Seq_b = A.*B.*Kseq; elseif model == 2 Seq_a = A.*B.*Kseq + 2.*A.^2.*B.*Kseq.^2; Seq_b = A.*B.*Kseq + A.^2.*B.*Kseq.^2; elseif model == 3 Seq_a = A.*B.*Kseq + 2.*A.^2.*B.*Kseq.^2 + 3.*A.^3.*B.*Kseq.^3; Seq_b = A.*B.*Kseq + A.^2.*B.*Kseq.^2 + A.^3.*B.*Kseq.^3; end CDcalc = (A+B).*Emono + P_a.*Epol_a + P_b.*Epol_b + Eseq.*(Seq_a+Seq_b); if 1 == 0 figure subplot(1,2,1) plot(data(:,2),A,data(:,2),P_a,data(:,2),Seq_a) legend('mon','pol','seq') subplot(1,2,2) plot(data(:,2),B,data(:,2),P_b,data(:,2),Seq_b) legend('mon','pol','seq') end end