# Size of variable arrays: sizeAlgebraic = 6 sizeStates = 12 sizeConstants = 43 from math import * from numpy import * def createLegends(): legend_states = [""] * sizeStates legend_rates = [""] * sizeStates legend_algebraic = [""] * sizeAlgebraic legend_voi = "" legend_constants = [""] * sizeConstants legend_voi = "time in component environment (minute)" legend_states[0] = "Asp in component Asp (millimolar)" legend_algebraic[0] = "vAKI in component vAKI (flux)" legend_algebraic[4] = "vAKIII in component vAKIII (flux)" legend_states[1] = "aspp in component aspp (millimolar)" legend_algebraic[1] = "vASD in component vASD (flux)" legend_states[2] = "ASA in component ASA (millimolar)" legend_algebraic[2] = "vHDH in component vHDH (flux)" legend_states[3] = "hs in component hs (millimolar)" legend_algebraic[3] = "vHK in component vHK (flux)" legend_states[4] = "hsp in component hsp (millimolar)" legend_algebraic[5] = "vTS in component vTS (flux)" legend_states[5] = "Thr in component Thr (millimolar)" legend_states[6] = "ATP in component ATP (millimolar)" legend_states[7] = "ADP in component ADP (millimolar)" legend_states[8] = "NADPH in component NADPH (millimolar)" legend_states[9] = "NADP in component NADP (millimolar)" legend_states[10] = "Pi in component Pi (millimolar)" legend_states[11] = "Lys in component Lys (millimolar)" legend_constants[0] = "K_asp in component vAKI (millimolar)" legend_constants[1] = "K_ATP in component vAKI (millimolar)" legend_constants[2] = "K_aspp in component vAKI (millimolar)" legend_constants[3] = "K_ADP in component vAKI (millimolar)" legend_constants[4] = "K_iThr in component vAKI (millimolar)" legend_constants[5] = "alpha in component vAKI (dimensionless)" legend_constants[6] = "h_Thr in component vAKI (dimensionless)" legend_constants[7] = "K_eq in component vAKI (dimensionless)" legend_constants[8] = "V_max_AK_I in component vAKI (flux)" legend_constants[9] = "K_aspp in component vASD (millimolar)" legend_constants[10] = "K_NADPH in component vASD (millimolar)" legend_constants[11] = "K_ASA in component vASD (millimolar)" legend_constants[12] = "K_NADP in component vASD (millimolar)" legend_constants[13] = "K_Pi in component vASD (millimolar)" legend_constants[14] = "K_eq in component vASD (millimolar)" legend_constants[15] = "V_max_ASD in component vASD (flux)" legend_constants[16] = "K_ASA in component vHDH (millimolar)" legend_constants[17] = "K_NADPH in component vHDH (millimolar)" legend_constants[18] = "K_hs in component vHDH (millimolar)" legend_constants[19] = "K_NADP in component vHDH (millimolar)" legend_constants[20] = "K_iThr in component vHDH (millimolar)" legend_constants[21] = "alpha in component vHDH (dimensionless)" legend_constants[22] = "h in component vHDH (dimensionless)" legend_constants[23] = "K_eq in component vHDH (dimensionless)" legend_constants[24] = "V_max_HDH in component vHDH (flux)" legend_constants[25] = "K_hs in component vHK (millimolar)" legend_constants[26] = "K_ATP in component vHK (millimolar)" legend_constants[27] = "K_iThr in component vHK (millimolar)" legend_constants[28] = "K_iLys in component vHK (millimolar)" legend_constants[29] = "K_ihs in component vHK (millimolar)" legend_constants[30] = "K_iATP in component vHK (millimolar)" legend_constants[31] = "V_max_HK in component vHK (flux)" legend_constants[32] = "K_hsp in component vTS (millimolar)" legend_constants[33] = "V_max_TS in component vTS (flux)" legend_constants[34] = "K_asp in component vAKIII (millimolar)" legend_constants[35] = "K_ATP in component vAKIII (millimolar)" legend_constants[36] = "K_aspp in component vAKIII (millimolar)" legend_constants[37] = "K_ADP in component vAKIII (millimolar)" legend_constants[38] = "K_iLys in component vAKIII (millimolar)" legend_constants[39] = "h_Lys in component vAKIII (dimensionless)" legend_constants[40] = "K_eq in component vAKIII (dimensionless)" legend_constants[41] = "V_max_AK_III in component vAKIII (flux)" legend_rates[0] = "d/dt Asp in component Asp (millimolar)" legend_rates[1] = "d/dt aspp in component aspp (millimolar)" legend_rates[2] = "d/dt ASA in component ASA (millimolar)" legend_rates[3] = "d/dt hs in component hs (millimolar)" legend_rates[4] = "d/dt hsp in component hsp (millimolar)" legend_rates[5] = "d/dt Thr in component Thr (millimolar)" legend_rates[6] = "d/dt ATP in component ATP (millimolar)" legend_rates[7] = "d/dt ADP in component ADP (millimolar)" legend_rates[8] = "d/dt NADPH in component NADPH (millimolar)" legend_rates[9] = "d/dt NADP in component NADP (millimolar)" legend_rates[10] = "d/dt Pi in component Pi (millimolar)" legend_rates[11] = "d/dt Lys in component Lys (millimolar)" return (legend_states, legend_algebraic, legend_voi, legend_constants) def initConsts(): constants = [0.0] * sizeConstants; states = [0.0] * sizeStates; states[0] = 10 states[1] = 0 states[2] = 0 states[3] = 0 states[4] = 0 states[5] = 0 states[6] = 30 states[7] = 0 states[8] = 0 states[9] = 0 states[10] = 0 states[11] = 0 constants[0] = 0.97 constants[1] = 0.98 constants[2] = 0.017 constants[3] = 0.25 constants[4] = 0.167 constants[5] = 2.47 constants[6] = 4.09 constants[7] = 0.00064 constants[8] = 463 constants[9] = 0.022 constants[10] = 0.029 constants[11] = 0.11 constants[12] = 0.144 constants[13] = 10.2 constants[14] = 284000 constants[15] = 598 constants[16] = 0.24 constants[17] = 0.037 constants[18] = 3.39 constants[19] = 0.067 constants[20] = 0.097 constants[21] = 3.93 constants[22] = 1.41 constants[23] = 100000000000 constants[24] = 2585 constants[25] = 0.11 constants[26] = 0.072 constants[27] = 1.09 constants[28] = 9.45 constants[29] = 4.7 constants[30] = 4.35 constants[31] = 483 constants[32] = 0.31 constants[33] = 208 constants[34] = 0.32 constants[35] = 0.22 constants[36] = 0.017 constants[37] = 0.25 constants[38] = 0.391 constants[39] = 2.8 constants[40] = 0.00064 constants[41] = 299 constants[42] = 0.00000 return (states, constants) def computeRates(voi, states, constants): rates = [0.0] * sizeStates; algebraic = [0.0] * sizeAlgebraic rates[11] = constants[42] algebraic[1] = (constants[15]*(states[1]*states[8]-(states[2]*states[9]*states[10])/constants[14]))/((constants[9]*(1.00000+states[2]/constants[11])*(1.00000+states[10]/constants[13])+states[1])*(constants[10]*(1.00000+states[9]/constants[12])+states[8])) algebraic[2] = (constants[24]*(states[2]*states[8]-(states[3]*states[9])/constants[23]))/(((1.00000+power(states[5]/constants[20], constants[22]))/(1.00000+power(states[5]/(constants[21]*constants[20]), constants[22])))*(constants[16]+(states[3]*constants[16])/constants[18]+states[2])*(constants[17]*(1.00000+states[9]/constants[19])+states[8])) rates[2] = algebraic[1]-algebraic[2] rates[8] = -algebraic[1]-algebraic[2] rates[9] = algebraic[1]+algebraic[2] algebraic[3] = (constants[31]*states[3]*states[6])/(((constants[25]*(1.00000+states[6]/constants[30]))/(1.00000+states[5]/constants[27])+states[3])*(constants[26]*(1.00000+states[3]/constants[29])+states[6])*(1.00000+states[11]/constants[28])) rates[3] = algebraic[2]-algebraic[3] algebraic[0] = (constants[8]*(states[0]*states[6]-(states[1]*states[7])/constants[7]))/(((constants[0]*(1.00000+power(states[5]/constants[4], constants[6])))/(1.00000+power(states[5]/(constants[4]*constants[5]), constants[6]))+(states[1]*constants[0])/constants[2]+states[0])*(constants[1]*(1.00000+states[7]/constants[3])+states[6])) algebraic[4] = (constants[41]*(states[0]*states[6]-(states[1]*states[7])/constants[40]))/((1.00000+power(states[11]/constants[38], constants[39]))*(constants[34]*(1.00000+states[1]/constants[36])+states[0])*(constants[35]*(1.00000+states[7]/constants[37])+states[6])) rates[0] = -algebraic[0]-algebraic[4] rates[1] = (algebraic[0]+algebraic[4])-algebraic[1] algebraic[5] = (constants[33]*states[4])/(constants[32]+states[4]) rates[4] = algebraic[3]+algebraic[5] rates[5] = algebraic[5] rates[6] = (-algebraic[0]-algebraic[4])-algebraic[3] rates[7] = algebraic[0]+algebraic[4]+algebraic[3] rates[10] = algebraic[1]+algebraic[5] return(rates) def computeAlgebraic(constants, states, voi): algebraic = array([[0.0] * len(voi)] * sizeAlgebraic) states = array(states) voi = array(voi) algebraic[1] = (constants[15]*(states[1]*states[8]-(states[2]*states[9]*states[10])/constants[14]))/((constants[9]*(1.00000+states[2]/constants[11])*(1.00000+states[10]/constants[13])+states[1])*(constants[10]*(1.00000+states[9]/constants[12])+states[8])) algebraic[2] = (constants[24]*(states[2]*states[8]-(states[3]*states[9])/constants[23]))/(((1.00000+power(states[5]/constants[20], constants[22]))/(1.00000+power(states[5]/(constants[21]*constants[20]), constants[22])))*(constants[16]+(states[3]*constants[16])/constants[18]+states[2])*(constants[17]*(1.00000+states[9]/constants[19])+states[8])) algebraic[3] = (constants[31]*states[3]*states[6])/(((constants[25]*(1.00000+states[6]/constants[30]))/(1.00000+states[5]/constants[27])+states[3])*(constants[26]*(1.00000+states[3]/constants[29])+states[6])*(1.00000+states[11]/constants[28])) algebraic[0] = (constants[8]*(states[0]*states[6]-(states[1]*states[7])/constants[7]))/(((constants[0]*(1.00000+power(states[5]/constants[4], constants[6])))/(1.00000+power(states[5]/(constants[4]*constants[5]), constants[6]))+(states[1]*constants[0])/constants[2]+states[0])*(constants[1]*(1.00000+states[7]/constants[3])+states[6])) algebraic[4] = (constants[41]*(states[0]*states[6]-(states[1]*states[7])/constants[40]))/((1.00000+power(states[11]/constants[38], constants[39]))*(constants[34]*(1.00000+states[1]/constants[36])+states[0])*(constants[35]*(1.00000+states[7]/constants[37])+states[6])) algebraic[5] = (constants[33]*states[4])/(constants[32]+states[4]) return algebraic def solve_model(): """Solve model with ODE solver""" from scipy.integrate import ode # Initialise constants and state variables (init_states, constants) = initConsts() # Set timespan to solve over voi = linspace(0, 10, 500) # Construct ODE object to solve r = ode(computeRates) r.set_integrator('vode', method='bdf', atol=1e-06, rtol=1e-06, max_step=1) r.set_initial_value(init_states, voi[0]) r.set_f_params(constants) # Solve model states = array([[0.0] * len(voi)] * sizeStates) states[:,0] = init_states for (i,t) in enumerate(voi[1:]): if r.successful(): r.integrate(t) states[:,i+1] = r.y else: break # Compute algebraic variables algebraic = computeAlgebraic(constants, states, voi) return (voi, states, algebraic) def plot_model(voi, states, algebraic): """Plot variables against variable of integration""" import pylab (legend_states, legend_algebraic, legend_voi, legend_constants) = createLegends() pylab.figure(1) pylab.plot(voi,vstack((states,algebraic)).T) pylab.xlabel(legend_voi) pylab.legend(legend_states + legend_algebraic, loc='best') pylab.show() if __name__ == "__main__": (voi, states, algebraic) = solve_model() plot_model(voi, states, algebraic)