function [VOI, STATES, ALGEBRAIC, CONSTANTS] = mainFunction() % This is the "main function". In Matlab, things work best if you rename this function to match the filename. [VOI, STATES, ALGEBRAIC, CONSTANTS] = solveModel(); end function [algebraicVariableCount] = getAlgebraicVariableCount() % Used later when setting a global variable with the number of algebraic variables. % Note: This is not the "main method". algebraicVariableCount =13; end % There are a total of 9 entries in each of the rate and state variable arrays. % There are a total of 16 entries in the constant variable array. % function [VOI, STATES, ALGEBRAIC, CONSTANTS] = solveModel() % Create ALGEBRAIC of correct size global algebraicVariableCount; algebraicVariableCount = getAlgebraicVariableCount(); % Initialise constants and state variables [INIT_STATES, CONSTANTS] = initConsts; % Set timespan to solve over tspan = [0, 10]; % Set numerical accuracy options for ODE solver options = odeset('RelTol', 1e-06, 'AbsTol', 1e-06, 'MaxStep', 1); % Solve model with ODE solver [VOI, STATES] = ode15s(@(VOI, STATES)computeRates(VOI, STATES, CONSTANTS), tspan, INIT_STATES, options); % Compute algebraic variables [RATES, ALGEBRAIC] = computeRates(VOI, STATES, CONSTANTS); ALGEBRAIC = computeAlgebraic(ALGEBRAIC, CONSTANTS, STATES, VOI); % Plot state variables against variable of integration [LEGEND_STATES, LEGEND_ALGEBRAIC, LEGEND_VOI, LEGEND_CONSTANTS] = createLegends(); figure(); plot(VOI, STATES); xlabel(LEGEND_VOI); l = legend(LEGEND_STATES); set(l,'Interpreter','none'); end function [LEGEND_STATES, LEGEND_ALGEBRAIC, LEGEND_VOI, LEGEND_CONSTANTS] = createLegends() LEGEND_STATES = ''; LEGEND_ALGEBRAIC = ''; LEGEND_VOI = ''; LEGEND_CONSTANTS = ''; LEGEND_VOI = strpad('time in component environment (second)'); LEGEND_STATES(:,1) = strpad('q_S_i in component environment (fmol)'); LEGEND_STATES(:,2) = strpad('q_S_o in component environment (fmol)'); LEGEND_STATES(:,3) = strpad('q_E_ADP in component environment (fmol)'); LEGEND_STATES(:,4) = strpad('q_E_ATP in component environment (fmol)'); LEGEND_STATES(:,5) = strpad('q_ATP in component environment (fmol)'); LEGEND_STATES(:,6) = strpad('q_ADP in component environment (fmol)'); LEGEND_STATES(:,7) = strpad('q_Pi in component environment (fmol)'); LEGEND_STATES(:,8) = strpad('q_S_E_ATP in component environment (fmol)'); LEGEND_STATES(:,9) = strpad('q_S_E_ADP in component environment (fmol)'); LEGEND_ALGEBRAIC(:,10) = strpad('v_ReABind in component ABC (fmol_per_sec)'); LEGEND_ALGEBRAIC(:,11) = strpad('v_ReSBind in component ABC (fmol_per_sec)'); LEGEND_ALGEBRAIC(:,12) = strpad('v_ReHyd in component ABC (fmol_per_sec)'); LEGEND_ALGEBRAIC(:,13) = strpad('v_ReRel in component ABC (fmol_per_sec)'); LEGEND_CONSTANTS(:,1) = strpad('kappa_ReABind in component ABC_parameters (fmol_per_sec)'); LEGEND_CONSTANTS(:,2) = strpad('kappa_ReSBind in component ABC_parameters (fmol_per_sec)'); LEGEND_CONSTANTS(:,3) = strpad('kappa_ReHyd in component ABC_parameters (fmol_per_sec)'); LEGEND_CONSTANTS(:,4) = strpad('kappa_ReRel in component ABC_parameters (fmol_per_sec)'); LEGEND_CONSTANTS(:,5) = strpad('K_S_i in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,6) = strpad('K_S_o in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,7) = strpad('K_E_ADP in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,8) = strpad('K_E_ATP in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,9) = strpad('K_ATP in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,10) = strpad('K_ADP in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,11) = strpad('K_Pi in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,12) = strpad('K_S_E_ATP in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,13) = strpad('K_S_E_ADP in component ABC_parameters (per_fmol)'); LEGEND_CONSTANTS(:,14) = strpad('R in component constants (J_per_K_per_mol)'); LEGEND_CONSTANTS(:,15) = strpad('T in component constants (kelvin)'); LEGEND_ALGEBRAIC(:,1) = strpad('mu_S_i in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,2) = strpad('mu_S_o in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,3) = strpad('mu_E_ADP in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,4) = strpad('mu_E_ATP in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,5) = strpad('mu_ATP in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,6) = strpad('mu_ADP in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,7) = strpad('mu_Pi in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,8) = strpad('mu_S_E_ATP in component ABC (J_per_mol)'); LEGEND_ALGEBRAIC(:,9) = strpad('mu_S_E_ADP in component ABC (J_per_mol)'); LEGEND_CONSTANTS(:,16) = strpad('F in component constants (C_per_mol)'); LEGEND_RATES(:,1) = strpad('d/dt q_S_i in component environment (fmol)'); LEGEND_RATES(:,2) = strpad('d/dt q_S_o in component environment (fmol)'); LEGEND_RATES(:,3) = strpad('d/dt q_E_ADP in component environment (fmol)'); LEGEND_RATES(:,4) = strpad('d/dt q_E_ATP in component environment (fmol)'); LEGEND_RATES(:,5) = strpad('d/dt q_ATP in component environment (fmol)'); LEGEND_RATES(:,6) = strpad('d/dt q_ADP in component environment (fmol)'); LEGEND_RATES(:,7) = strpad('d/dt q_Pi in component environment (fmol)'); LEGEND_RATES(:,8) = strpad('d/dt q_S_E_ATP in component environment (fmol)'); LEGEND_RATES(:,9) = strpad('d/dt q_S_E_ADP in component environment (fmol)'); LEGEND_STATES = LEGEND_STATES'; LEGEND_ALGEBRAIC = LEGEND_ALGEBRAIC'; LEGEND_RATES = LEGEND_RATES'; LEGEND_CONSTANTS = LEGEND_CONSTANTS'; end function [STATES, CONSTANTS] = initConsts() VOI = 0; CONSTANTS = []; STATES = []; ALGEBRAIC = []; STATES(:,1) = 1e-6; STATES(:,2) = 1e-3; STATES(:,3) = 1e-6; STATES(:,4) = 1e-6; STATES(:,5) = 1e-4; STATES(:,6) = 1e-6; STATES(:,7) = 1e-6; STATES(:,8) = 1e-6; STATES(:,9) = 1e-6; CONSTANTS(:,1) = 0.509703; CONSTANTS(:,2) = 1.85478e-07; CONSTANTS(:,3) = 185478; CONSTANTS(:,4) = 48186.7; CONSTANTS(:,5) = 1.58747e-11; CONSTANTS(:,6) = 6.46339e+08; CONSTANTS(:,7) = 0.000905319; CONSTANTS(:,8) = 5.7767; CONSTANTS(:,9) = 1.50077e+06; CONSTANTS(:,10) = 2.35199e-10; CONSTANTS(:,11) = 6.83676e-15; CONSTANTS(:,12) = 0.141881; CONSTANTS(:,13) = 0.546122; CONSTANTS(:,14) = 8.31; CONSTANTS(:,15) = 310; CONSTANTS(:,16) = 96485; if (isempty(STATES)), warning('Initial values for states not set');, end end function [RATES, ALGEBRAIC] = computeRates(VOI, STATES, CONSTANTS) global algebraicVariableCount; statesSize = size(STATES); statesColumnCount = statesSize(2); if ( statesColumnCount == 1) STATES = STATES'; ALGEBRAIC = zeros(1, algebraicVariableCount); utilOnes = 1; else statesRowCount = statesSize(1); ALGEBRAIC = zeros(statesRowCount, algebraicVariableCount); RATES = zeros(statesRowCount, statesColumnCount); utilOnes = ones(statesRowCount, 1); end ALGEBRAIC(:,3) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,7).*STATES(:,3)); ALGEBRAIC(:,4) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,8).*STATES(:,4)); ALGEBRAIC(:,5) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,9).*STATES(:,5)); ALGEBRAIC(:,6) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,10).*STATES(:,6)); ALGEBRAIC(:,10) = CONSTANTS(:,1).*(exp((ALGEBRAIC(:,3)+ALGEBRAIC(:,5))./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp((ALGEBRAIC(:,4)+ALGEBRAIC(:,6))./( CONSTANTS(:,14).*CONSTANTS(:,15)))); RATES(:,5) = - ALGEBRAIC(:,10); RATES(:,6) = ALGEBRAIC(:,10); ALGEBRAIC(:,2) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,6).*STATES(:,2)); ALGEBRAIC(:,8) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,12).*STATES(:,8)); ALGEBRAIC(:,11) = CONSTANTS(:,2).*(exp((ALGEBRAIC(:,2)+ALGEBRAIC(:,4))./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp(ALGEBRAIC(:,8)./( CONSTANTS(:,14).*CONSTANTS(:,15)))); RATES(:,2) = - ALGEBRAIC(:,11); RATES(:,4) = ALGEBRAIC(:,10) - ALGEBRAIC(:,11); ALGEBRAIC(:,7) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,11).*STATES(:,7)); ALGEBRAIC(:,9) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,13).*STATES(:,9)); ALGEBRAIC(:,12) = CONSTANTS(:,3).*(exp(ALGEBRAIC(:,8)./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp((ALGEBRAIC(:,9)+ALGEBRAIC(:,7))./( CONSTANTS(:,14).*CONSTANTS(:,15)))); RATES(:,1) = ALGEBRAIC(:,12); RATES(:,7) = ALGEBRAIC(:,12); RATES(:,8) = ALGEBRAIC(:,11) - ALGEBRAIC(:,12); ALGEBRAIC(:,1) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,5).*STATES(:,1)); ALGEBRAIC(:,13) = CONSTANTS(:,4).*(exp(ALGEBRAIC(:,9)./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp((ALGEBRAIC(:,1)+ALGEBRAIC(:,3))./( CONSTANTS(:,14).*CONSTANTS(:,15)))); RATES(:,3) = - ALGEBRAIC(:,11)+ALGEBRAIC(:,13); RATES(:,9) = ALGEBRAIC(:,12) - ALGEBRAIC(:,13); RATES = RATES'; end % Calculate algebraic variables function ALGEBRAIC = computeAlgebraic(ALGEBRAIC, CONSTANTS, STATES, VOI) statesSize = size(STATES); statesColumnCount = statesSize(2); if ( statesColumnCount == 1) STATES = STATES'; utilOnes = 1; else statesRowCount = statesSize(1); utilOnes = ones(statesRowCount, 1); end ALGEBRAIC(:,3) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,7).*STATES(:,3)); ALGEBRAIC(:,4) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,8).*STATES(:,4)); ALGEBRAIC(:,5) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,9).*STATES(:,5)); ALGEBRAIC(:,6) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,10).*STATES(:,6)); ALGEBRAIC(:,10) = CONSTANTS(:,1).*(exp((ALGEBRAIC(:,3)+ALGEBRAIC(:,5))./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp((ALGEBRAIC(:,4)+ALGEBRAIC(:,6))./( CONSTANTS(:,14).*CONSTANTS(:,15)))); ALGEBRAIC(:,2) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,6).*STATES(:,2)); ALGEBRAIC(:,8) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,12).*STATES(:,8)); ALGEBRAIC(:,11) = CONSTANTS(:,2).*(exp((ALGEBRAIC(:,2)+ALGEBRAIC(:,4))./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp(ALGEBRAIC(:,8)./( CONSTANTS(:,14).*CONSTANTS(:,15)))); ALGEBRAIC(:,7) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,11).*STATES(:,7)); ALGEBRAIC(:,9) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,13).*STATES(:,9)); ALGEBRAIC(:,12) = CONSTANTS(:,3).*(exp(ALGEBRAIC(:,8)./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp((ALGEBRAIC(:,9)+ALGEBRAIC(:,7))./( CONSTANTS(:,14).*CONSTANTS(:,15)))); ALGEBRAIC(:,1) = CONSTANTS(:,14).*CONSTANTS(:,15).*log( CONSTANTS(:,5).*STATES(:,1)); ALGEBRAIC(:,13) = CONSTANTS(:,4).*(exp(ALGEBRAIC(:,9)./( CONSTANTS(:,14).*CONSTANTS(:,15))) - exp((ALGEBRAIC(:,1)+ALGEBRAIC(:,3))./( CONSTANTS(:,14).*CONSTANTS(:,15)))); end % Pad out or shorten strings to a set length function strout = strpad(strin) req_length = 160; insize = size(strin,2); if insize > req_length strout = strin(1:req_length); else strout = [strin, blanks(req_length - insize)]; end end